ORCID Profile
0000-0003-1346-8318
Current Organisation
University of Queensland
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Research Topics
In Research Link Australia (RLA), "Research Topics" refer to ANZSRC FOR and SEO codes. These topics are either sourced from ANZSRC FOR and SEO codes listed in researchers' related grants or generated by a large language model (LLM) based on their publications.
Top 5 Research Topics
ANZSRC Field of Research (FoR)
Statistical Mechanics in Chemistry | Mathematical Physics | Thermodynamics and Statistical Physics | Classical Physics | Statistical Mechanics, Physical Combinatorics and Mathematical Aspects of Condensed Matter | Theoretical Physics | Statistical Mechanics | Chemical Engineering | Theoretical and Computational Chemistry not elsewhere classified | Materials engineering | Atmospheric Sciences | Functional materials | Climate Change Processes | Theoretical and Computational Chemistry | Physical Chemistry (Incl. Structural) | Chemical Engineering Not Elsewhere Classified | Transport Properties and Non-Equilibrium Processes | Theoretical And Computational Chemistry Not Elsewhere Classified | Rheology | Chemical Thermodynamics And Energetics | Nanotechnology | Chemical Spectroscopy | Quantum Chemistry | Carbon Capture Engineering (excl. Sequestration) | Process Control and Simulation | Electrochemistry | Manufacturing Engineering Not Elsewhere Classified | Reaction Kinetics and Dynamics | Theory and Design of Materials | Computer Hardware not elsewhere classified | Condensed Matter Physics not elsewhere classified | Composite and hybrid materials | Manufacturing Engineering | Nanotechnology | Computer Hardware | Classical and Physical Optics | Nanotechnology not elsewhere classified | Chemical engineering not elsewhere classified | Chemical Thermodynamics and Energetics | Biomaterials | Process Metallurgy | Theory Of Materials | Solution Chemistry | Computational Heat Transfer | Process Control And Simulation | Materials Engineering Not Elsewhere Classified | Thermodynamics And Statistical Physics | Condensed Matter Modelling and Density Functional Theory |
ANZSRC Socio-Economic Objective (SEO)
Expanding Knowledge in the Physical Sciences | Expanding Knowledge in the Chemical Sciences | Chemical sciences | Physical sciences | Mathematical sciences | Climate Change Models | Expanding Knowledge in the Mathematical Sciences | Management of Greenhouse Gas Emissions from Energy Activities (excl. Electricity Generation) | Solar-photoelectric | Biological sciences | Energy Storage (excl. Hydrogen) | Information and Communication Services not elsewhere classified | Skeletal system and disorders (incl. arthritis) | Energy storage | Biofuel (Biomass) Energy | Solar-Thermal Energy | Behavioural and cognitive sciences | "Stone, ceramics and clay materials" | Expanding Knowledge in Engineering | Expanding Knowledge in the Biological Sciences | Other
Related Links
Publications
On the Lifetimes of Antisteady States
Publisher: CSIRO Publishing
Date: 1996
DOI: 10.1071/PH960039
Abstract: The influence of Lyapunov instability on the lifetimes of antisteady states is investigated using nonequilibrium molecular dynamics simulations. It is found that the lifetime is inversely proportional to the smallest Lyapunov exponent of the steady state system and proportional to the logarithm of the trajectory error per timestep.
Fluoropolymer-MOF Hybrids with Switchable Hydrophilicity for 19F MRI-Monitored Cancer Therapy
Publisher: American Chemical Society (ACS)
Date: 25-04-2023
Data mining approach to construction productivity prediction for cutter suction dredgers
Publisher: Elsevier BV
Date: 09-2019
Thermostating highly confined fluids
Publisher: AIP Publishing
Date: 28-06-2010
DOI: 10.1063/1.3450302
Abstract: In this work we show how different use of thermostating devices and modeling of walls influence the mechanical and dynamical properties of confined nanofluids. We consider a two dimensional fluid undergoing Couette flow using nonequilibrium molecular dynamics simulations. Because the system is highly inhomogeneous, the density shows strong fluctuations across the channel. We compare the dynamics produced by applying a thermostating device directly to the fluid with that obtained when the wall is thermostated, considering also the effects of using rigid walls. This comparison involves an analysis of the chaoticity of the fluid and evaluation of mechanical properties across the channel. We look at two thermostating devices with either rigid or vibrating atomic walls and compare them with a system only thermostated by conduction through vibrating atomic walls. Sensitive changes are observed in the xy component of the pressure tensor, streaming velocity, and density across the pore and the Lyapunov localization of the fluid. We also find that the fluid slip can be significantly reduced by rigid walls. Our results suggest caution in interpreting the results of systems in which fluid atoms are thermostated and/or wall atoms are constrained to be rigid, such as, for ex le, water inside carbon nanotubes.
Boundary condition independence of molecular dynamics simulations of planar elongational flow
Publisher: American Physical Society (APS)
Date: 07-06-2007
Low‐Fouling Fluoropolymers for Bioconjugation and In Vivo Tracking
Publisher: Wiley
Date: 03-02-2020
Abstract: The conjugation of hydrophilic low-fouling polymers to therapeutic molecules and particles is an effective approach to improving their aqueous stability, solubility, and pharmacokinetics. Recent concerns over the immunogenicity of poly(ethylene glycol) has highlighted the importance of identifying alternative low fouling polymers. Now, a new class of synthetic water-soluble homo-fluoropolymers are reported with a sulfoxide side-chain structure. The incorporation of fluorine enables direct imaging of the homopolymer by
Applicability of optimal protocols and the Jarzynski equality
Publisher: IOP Publishing
Date: 11-03-2014
Shaping the Future of Solid‐State Electrolytes through Computational Modeling
Publisher: Wiley
Date: 06-03-2020
Computational Studies of the Interaction of Carbon Dioxide with Graphene-Supported Titanium Dioxide
Publisher: American Chemical Society (ACS)
Date: 22-12-2015
Anion Assisted Synthesis of Large Pore Hollow Dendritic Mesoporous Organosilica Nanoparticles: Understanding the Composition Gradient
Publisher: American Chemical Society (ACS)
Date: 25-01-2016
Equilibrium binding energies from fluctuation theorems and force spectroscopy simulations
Publisher: Royal Society of Chemistry (RSC)
Date: 2016
DOI: 10.1039/C6SM02549H
Abstract: Brownian dynamics simulations are used to study the detachment of a particle from a substrate. Although the model is simple and generic, we attempt to map its energy, length and time scales onto a specific experimental system, namely a bead that is weakly bound to a cell and then removed by an optical tweezer. The external driving force arises from the combined optical tweezer and substrate potentials, and thermal fluctuations are taken into account by a Brownian force. The Jarzynski equality and Crooks fluctuation theorem are applied to obtain the equilibrium free energy difference between the final and initial states. To this end, we s le non-equilibrium work trajectories for various tweezer pulling rates. We argue that this methodology should also be feasible experimentally for the envisioned system. Furthermore, we outline how the measurement of a whole free energy profile would allow the experimentalist to retrieve the unknown substrate potential by means of a suitable deconvolution. The influence of the pulling rate on the accuracy of the results is investigated, and umbrella s ling is used to obtain the equilibrium probability of particle escape for a variety of trap potentials.
Ultra-stable all-solid-state sodium metal batteries enabled by perfluoropolyether-based electrolytes
Publisher: Springer Science and Business Media LLC
Date: 04-07-2022
DOI: 10.1038/S41563-022-01296-0
Abstract: Rechargeable batteries paired with sodium metal anodes are considered to be one of the most promising high-energy and low-cost energy-storage systems. However, the use of highly reactive sodium metal and the formation of sodium dendrites during battery operation have caused safety concerns, especially when highly flammable liquid electrolytes are used. Here we design and develop solvent-free solid polymer electrolytes (SPEs) based on a perfluoropolyether-terminated polyethylene oxide (PEO)-based block copolymer for safe and stable all-solid-state sodium metal batteries. Compared with traditional PEO SPEs, our results suggest that block copolymer design allows for the formation of self-assembled nanostructures leading to high storage modulus at elevated temperatures with the PEO domains providing transport channels even at high salt concentration (ethylene oxide/sodium = 8/2). Moreover, it is demonstrated that the incorporation of perfluoropolyether segments enhances the Na
Switched Photocurrent on Tin Sulfide-Based Nanoplate Photoelectrodes
Publisher: Wiley
Date: 27-01-2017
Abstract: A new type of SnS
New observations regarding deterministic, time-reversible thermostats and Gauss’s principle of least constraint
Publisher: AIP Publishing
Date: 15-05-2005
DOI: 10.1063/1.1900724
Abstract: Deterministic thermostats are frequently employed in nonequilibrium molecular dynamics simulations in order to remove the heat produced irreversibly over the course of such simulations. The simplest thermostat is the Gaussian thermostat, which satisfies Gauss’s principle of least constraint and fixes the peculiar kinetic energy. There are of course infinitely many ways to thermostat systems, e.g., by fixing ∑i∣pi∣μ+1. In the present paper we provide, for the first time, convincing arguments as to why the conventional Gaussian isokinetic thermostat (μ=1) is unique in this class. We show that this thermostat minimizes the phase space compression and is the only thermostat for which the conjugate pairing rule holds. Moreover, it is shown that for finite sized systems in the absence of an applied dissipative field, all other thermostats (μ≠1) perform work on the system in the same manner as a dissipative field while simultaneously removing the dissipative heat so generated. All other thermostats (μ≠1) are thus autodissipative. Among all μ thermostats, only the μ=1 Gaussian thermostat permits an equilibrium state.
The effect of confinement and wall structure on the kinetics of isomerisation of n-butane
Publisher: Informa UK Limited
Date: 2009
Fluctuation theorem for heat flow
Publisher: Springer Science and Business Media LLC
Date: 2001
Interaction of Al, Ti, and Cu Atoms with Boron Nitride Nanotubes: A Computational Investigation
Publisher: American Chemical Society (ACS)
Date: 03-02-2016
Deterministic derivation of non-equilibrium free energy theorems for natural isothermal isobaric systems
Publisher: Informa UK Limited
Date: 20-04-2007
A Mathematical Model Based on Bayesian Theory and Gaussian Copula for the Discrimination of Gabbroic Rocks from Three Tectonic Settings
Publisher: University of Chicago Press
Date: 11-2019
DOI: 10.1086/705413
Hydrogen production from supercritical water gasification of chicken manure
Publisher: Elsevier BV
Date: 12-2016
Ab initio transition probabilities, band strengths and lifetimes for the lowest-lying vibrational states of Li+3
Publisher: Elsevier BV
Date: 1988
Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries
Publisher: Wiley
Date: 13-04-2022
Abstract: The development of cost‐effective and long‐life rechargeable aluminium ion batteries (AIBs) shows promising prospects for sustainable energy storage applications. Here, we report a heteroatom π‐conjugated polymer featuring synergistic C=O and C=N active centres as a new cathode material in AIBs using a low‐cost AlCl 3 /urea electrolyte. Density functional theory (DFT) calculations reveal the fused C=N sites in the polymer not only benefit good π‐conjugation but also enhance the redox reactivity of C=O sites, which enables the polymer to accommodate four AlCl 2 (urea) 2 + per repeating unit. By integrating the polymer with carbon nanotubes, the hybrid cathode exhibits a high discharge capacity and a long cycle life (295 mAh g −1 at 0.1 A g −1 and 85 mAh g −1 at 1 A g −1 over 4000 cycles). The achieved specific energy density of 413 Wh kg −1 outperforms most Al–organic batteries reported to date. The synergistic redox‐active sites strategy sheds light on the rational design of organic electrode materials.
Chaotic properties of isokinetic-isobaric atomic systems under planar shear and elongational flows
Publisher: American Physical Society (APS)
Date: 30-05-2008
Erratum: “On the fluctuation theorem for the dissipation function and its connection with response theory” [J. Chem. Phys. 128, 014504 (2008)]
Publisher: AIP Publishing
Date: 27-06-2008
DOI: 10.1063/1.2943320
Structural Electrolytes Based on Epoxy Resins and Ionic Liquids: A Molecular-Level Investigation
Publisher: American Chemical Society (ACS)
Date: 11-09-2020
Carbon nitrides as cathode materials for aluminium ion batteries
Publisher: Elsevier BV
Date: 10-2021
Global outbreak research: harmony not hegemony
Publisher: Elsevier BV
Date: 07-2020
Gasification of diosgenin solid waste for hydrogen production in supercritical water
Publisher: Elsevier BV
Date: 04-2017
Conformation of hydrophobically modified thermoresponsive poly(OEGMA-co-TFEA) across the LCST revealed by NMR and molecular dynamics studies
Publisher: American Chemical Society (ACS)
Date: 08-05-2015
The conjugate-pairing rule for non-Hamiltonian systems
Publisher: AIP Publishing
Date: 06-1998
DOI: 10.1063/1.166315
Abstract: In systems that satisfy the Conjugate Pairing Rule (CPR), the spectrum of Lyapunov exponents is symmetric. The sum of each conjugate pair of exponents is identical. Since in dissipative systems the sum of all the exponents is the entropy production ided by Boltzmann’s constant, the calculation of transport coefficients from the Lyapunov exponents is greatly simplified in systems that satisfy CPR. Sufficient conditions for CPR are well known: the underlying adiabatic dynamics should be symplectic. However, the necessary conditions for CPR are not known. In this paper we report on the results of computer simulations which shed light on the necessary conditions for the CPR to hold. We provide, for the first time, convincing evidence that the standard molecular dynamics algorithm for calculating shear viscosity violates the CPR, even in the thermodynamic limit. In spite of this it appears that the sum of the maximal exponents is equal to the entropy production per degree of freedom. Thus it appears that the shear viscosity can still be calculated using the standard viscosity algorithm by summing the maximal pair of exponents.
Note on the Kaplan-Yorke dimension and linear transport coefficients
Publisher: Springer Science and Business Media LLC
Date: 2000
Fully periodic, computationally efficient constant potential molecular dynamics simulations of ionic liquid supercapacitors
Publisher: AIP Publishing
Date: 09-05-2022
DOI: 10.1063/5.0086986
Abstract: Molecular dynamics (MD) simulations of complex electrochemical systems, such as ionic liquid supercapacitors, are increasingly including the constant potential method (CPM) to model conductive electrodes at a specified potential difference, but the inclusion of CPM can be computationally expensive. We demonstrate the computational savings available in CPM MD simulations of ionic liquid supercapacitors when the usual non-periodic slab geometry is replaced with fully periodic boundary conditions. We show how a doubled cell approach, previously used in non-CPM MD simulations of charged interfaces, can be used to enable fully periodic CPM MD simulations. Using either a doubled cell approach or a finite field approach previously reported by others, fully periodic CPM MD simulations produce comparable results to the traditional slab geometry simulations with a nearly double speedup in computational time. Indeed, these savings can offset the additional cost of the CPM algorithm, resulting in periodic CPM MD simulations that are computationally competitive with the non-periodic, fixed charge equivalent simulations for the ionic liquid supercapacitors studied here.
Investigation of the Ionic Liquid Graphene Electric Double Layer in Supercapacitors Using Constant Potential Simulations
Publisher: MDPI AG
Date: 11-2020
DOI: 10.3390/NANO10112181
Abstract: In this work, we investigate the effect of the cation structure on the structure and dynamics of the electrode–electrolyte interface using molecular dynamics simulations. A constant potential method is used to capture the behaviour of 1-ethyl-3-methylimidazolium bis (trifluoromethane)sulfonimide ([C2mim][NTf2]) and butyltrimethylammonium bis(trifluoromethane) sulfonimide ([N4,1,1,1][NTf2]) ionic liquids at varying potential differences applied across the supercapacitor. We find that the details of the structure in the electric double layer and the dynamics differ significantly, yet the charge profile and capacitance do not vary greatly. For the systems considered, charging results in the rearrangement and reorientation of ions within ∼1 nm of the electrode rather than the diffusion of ions to/from the bulk region. This occurs on timescales of O(10 ns) for the ionic liquids considered, and depends on the viscosity of the fluid.
PFPE-Based Polymeric 19F MRI Agents: A New Class of Contrast Agents with Outstanding Sensitivity
Publisher: American Chemical Society (ACS)
Date: 25-07-2017
Calculation of transport properties of neon in the liquid, supercritical, and gaseous state by molecular dynamics simulations applying an ab initio pair potential
Publisher: American Chemical Society (ACS)
Date: 03-1993
DOI: 10.1021/J100111A041
Ultra-stable all-solid-state sodium-metal batteries enabled by perfluoropolyether-based electrolytes
Publisher: Research Square Platform LLC
Date: 02-04-2021
DOI: 10.21203/RS.3.RS-354912/V2
Abstract: Rechargeable batteries paired with sodium (Na)-metal anodes are considered as one of the most promising high energy and low-cost energy storage systems. However, the use of highly reactive Na metal and the formation of Na dendrites during battery operation have caused significant safety concerns, especially when highly flammable liquid electrolytes are used. Herein, we design and develop a solvent-free solid polymer electrolytes (SPEs) based on a perfluoropolyether (PFPE) terminated polyethylene glycol (PEG)-based block copolymer for safe and stable all-solid-state Na-metal batteries. Compared with traditional poly(ethylene oxide) (PEO) or PEG SPEs, our results suggest that block copolymer design allows for the formation of self-assembled microstructures leading to high storage modulus at elevated temperatures with the PEG domains providing transport channels even at high salt concentration (EO/Na + = 8:2). Moreover, it is demonstrated that the incorporation of PFPE segments enhances the Na + transference number of the electrolyte to 0.46 at 80 o C. Finally, the proposed SPE exhibits highly stable symmetric cell cycling performance with high current density (0.5 mA cm -2 and 1.0 mAh cm -2 , up to 1300 hours). The assembled all-solid-state Na-metal batteries with Na 3 V 2 (PO 4 ) 3 cathode demonstrate outstanding rate performance, high capacity retention and long-term charge/discharge stability (CE = 99.91%) after more than 900 cycles.
Calculations of 17O nuclear quadrupole coupling constants
Publisher: Elsevier BV
Date: 02-1992
Thermodynamics of Small Systems
Publisher: Springer Netherlands
Date: 2012
Different approaches for evaluating exponentially weighted nonequilibrium relations
Publisher: AIP Publishing
Date: 19-10-2010
DOI: 10.1063/1.3486196
Abstract: The Kawasaki identity (KI) and the Jarzynski equality (JE) are important nonequilibrium relations. Both of these relations take the form of an ensemble average of an exponential function and can exhibit convergence problems when the average of the exponent differs greatly from the log of the average of the exponential function. In this work, we re-express these relations so that only selected regions need to be evaluated in an attempt to avoid these convergence issues. In the context of measuring free energies, we compare our method to the JE and the literature standard approach, the maximum likelihood estimator (MLE), and show that in a system with asymmetric work distributions it can perform as well as the MLE. For the KI, we derive an analog to the MLE to compare with our relation and show that these two new relations improve on the KI and are complimentary to each other.
An international observational study to assess the impact of the Omicron variant emergence on the clinical epidemiology of COVID-19 in hospitalised patients
Publisher: Cold Spring Harbor Laboratory
Date: 22-06-2022
DOI: 10.1101/2022.06.22.22276764
Abstract: Whilst timely clinical characterisation of infections caused by novel SARS-CoV-2 variants is necessary for evidence-based policy response, in idual-level data on infecting variants are typically only available for a minority of patients and settings. Here, we propose an innovative approach to study changes in COVID-19 hospital presentation and outcomes after the Omicron variant emergence using publicly available population-level data on variant relative frequency to infer SARS-CoV-2 variants likely responsible for clinical cases. We apply this method to data collected by a large international clinical consortium before and after the emergence of the Omicron variant in different countries. Our analysis, that includes more than 100,000 patients from 28 countries, suggests that in many settings patients hospitalised with Omicron variant infection less often presented with commonly reported symptoms compared to patients infected with pre-Omicron variants. Patients with COVID-19 admitted to hospital after Omicron variant emergence had lower mortality compared to patients admitted during the period when Omicron variant was responsible for only a minority of infections (odds ratio in a mixed-effects logistic regression adjusted for likely confounders, 0.67 [95% confidence interval 0.61 – 0.75]). Qualitatively similar findings were observed in sensitivity analyses with different assumptions on population-level Omicron variant relative frequencies, and in analyses using available in idual-level data on infecting variant for a subset of the study population. Although clinical studies with matching viral genomic information should remain a priority, our approach combining publicly available data on variant frequency and a multi-country clinical characterisation dataset with more than 100,000 records allowed analysis of data from a wide range of settings and novel insights on real-world heterogeneity of COVID-19 presentation and clinical outcome.
Reversible Hydrogen Uptake by BN and BC3 Monolayers Functionalized with Small Fe Clusters
Publisher: American Chemical Society (ACS)
Date: 21-03-2016
Abstract: In an effort to design new functionalized nanostructures for clean energy storage, DFT calculations of Fen (n = 1-3) clusters on BC3 and BN monolayers are performed. The stability of the systems was considered by calculating the binding energies of the monolayers with Fen clusters on one or both sides. All the clusters bound strongly to both the monolayers and transferred electron density to the sheets. The cationic Fe clusters were then able to adsorb multiple H2 molecules through electrostatic and van der Waals interactions. The average adsorption energies per H2 in the case of maximum coverage were calculated to be -0.389 and -0.358 eV for systems with one Fe on both sides of BC3 and BN monolayers, respectively. In these cases four H2 molecules were adsorbed to the Fe atoms on both sides of the monolayer. These adsorption energies are such that there is potential for adsorption/desorption at ambient conditions. The results provide insights into an efficient and reversible storage of H2 by using Fen-functionalized BC3 and BN monolayers.
Use of molecular dynamics simulations withab initio SCF calculations for the determination of the deuterium quadrupole coupling constant in liquid water and bond lengths in ice
Publisher: Wiley
Date: 12-1993
Chaotic properties of planar elongational flow and planar shear flow: Lyapunov exponents, conjugate-pairing rule, and phase space contraction
Publisher: American Physical Society (APS)
Date: 18-04-2006
Sc, Ge co-doping NASICON boosts solid-state sodium ion batteries' performance
Publisher: Elsevier BV
Date: 09-2021
Exploring the effect of interlayer distance of expanded graphite for sodium ion storage using first principles calculations
Publisher: Royal Society of Chemistry (RSC)
Date: 2021
DOI: 10.1039/D0CP06134D
Abstract: Expanded graphite with an interlayer distance of 4.4 Å enables sodium ion intercalation and thermodynamically most stable sodium-graphite intercalation compound can be formed when the interlayer distance reaches 6.0 Å.
Lithium storage on carbon nitride, graphenylene and inorganic graphenylene
Publisher: Royal Society of Chemistry (RSC)
Date: 2016
DOI: 10.1039/C5CP07356A
Abstract: We present results of density functional theory calculations on the lithium (Li) ion storage capacity of three different two dimensional porous graphene-like membranes.
Diffusion of lithium ions in Lithium-argyrodite solid-state electrolytes
Publisher: Springer Science and Business Media LLC
Date: 27-10-2020
DOI: 10.1038/S41524-020-00432-1
Abstract: The use of solid-state electrolytes to provide safer, next-generation rechargeable batteries is becoming more feasible as materials with greater stability and higher ionic diffusion coefficients are designed. However, accurate determination of diffusion coefficients in solids is problematic and reliable calculations are highly sought-after to understand how their structure can be modified to improve their performance. In this paper we compare diffusion coefficients calculated using nonequilibrium and equilibrium ab initio molecular dynamics simulations for highly diffusive solid-state electrolytes, to demonstrate the accuracy that can be obtained. Moreover, we show that ab initio nonequilibrium molecular dynamics can be used to determine diffusion coefficients when the diffusion is too slow for it to be feasible to obtain them using ab initio equilibrium simulations. Thereby, using ab initio nonequilibrium molecular dynamics simulations we are able to obtain accurate estimates of the diffusion coefficients of Li ions in Li 6 PS 5 Cl and Li 5 PS 4 Cl 2 , two promising electrolytes for all-solid-state batteries. Furthermore, these calculations show that the diffusion coefficient of lithium ions in Li 5 PS 4 Cl 2 is higher than many other potential all-solid-state electrolytes, making it promising for future technologies. The reasons for variation in conductivities determined using computational and experimental methods are discussed. It is demonstrated that small degrees of disorder and vacancies can result in orders of magnitude differences in diffusivities of Li ions in Li 6 PS 5 Cl, and these factors are likely to contribute to inconsistencies observed in experimentally reported values. Notably, the introduction of Li-vacancies and disorder can enhance the ionic conductivity of Li 6 PS 5 Cl.
Hydrogenated defective graphene as an anode material for sodium and calcium ion batteries: A density functional theory study
Publisher: Elsevier BV
Date: 09-2018
Effect of Carbon Chain Length of Organic Salts on the Thermodynamic Stability of Methane Hydrate
Publisher: American Chemical Society (ACS)
Date: 20-04-2016
How Low Nucleation Density of Graphene on CuNi Alloy is Achieved
Publisher: Wiley
Date: 12-03-2018
Abstract: CuNi alloy foils are demonstrated to be one of the best substrates for synthesizing large area single‐crystalline graphene because a very fast growth rate and low nucleation density can be simultaneously achieved. The fast growth rate is understood to be due the abundance of carbon precursor supply, as a result of the high catalytic activity of Ni atoms. However, a theoretical understanding of the low nucleation density remains controversial because it is known that a high carbon precursor concentration on the surface normally leads to a high nucleation density. Here, the graphene nucleation on the CuNi alloy surfaces is systematically explored and it is revealed that: i) carbon atom dissolution into the CuNi alloy passivates the alloy surface, thereby drastically increasing the graphene nucleation barrier ii) carbon atom diffusion on the CuNi alloy surface is greatly suppressed by the inhomogeneous atomic structure of the surface and iii) a prominent increase in the rate of carbon diffusion into the bulk occurs when the Ni composition is higher than the percolation threshold. This study reveals the key mechanism for graphene nucleation on CuNi alloy surfaces and provides a guideline for the catalyst design for the synthesis of graphene and other 2D materials.
Characteristics and outcomes of an international cohort of 400,000 hospitalised patients with Covid-19
Publisher: Cold Spring Harbor Laboratory
Date: 21-09-2021
DOI: 10.1101/2021.09.11.21263419
Abstract: Policymakers need robust data to respond to the COVID-19 pandemic. We describe demographic features, treatments and clinical outcomes in the International Severe Acute Respiratory and emerging Infection Consortium (ISARIC) COVID-19 cohort, the world’s largest international, standardised cohort of hospitalised patients. The dataset analysed includes COVID-19 patients hospitalised between January 2020 and May 2021. We investigated how symptoms on admission, comorbidities, risk factors, and treatments varied by age, sex, and other characteristics. We used Cox proportional hazards models to investigate associations between demographics, symptoms, comorbidities, and other factors with risk of death, admission to intensive care unit (ICU), and invasive mechanical ventilation (IMV). 439,922 patients with laboratory-confirmed (91.7%) or clinically-diagnosed (8.3%) SARS-CoV-2 infection from 49 countries were enrolled. Age (adjusted hazard ratio [HR] per 10 years 1.49 [95% CI 1.49-1.50]) and male sex (1.26 [1.24-1.28]) were associated with a higher risk of death. Rates of admission to ICU and use of IMV increased with age up to age 60, then dropped. Symptoms, comorbidities, and treatments varied by age and had varied associations with clinical outcomes. Tuberculosis was associated with an 86% higher risk of death, and HIV with an 87% higher risk of death. Case fatality ratio varied by country partly due to differences in the clinical characteristics of recruited patients. The size of our international database and the standardized data collection method makes this study a reliable and comprehensive international description of COVID-19 clinical features. This is a viable model to be applied to future epidemics. UK Foreign, Commonwealth and Development Office, the Bill & Melinda Gates Foundation and Wellcome. See acknowledgements section for funders of sites that contributed data. To identify large, international analyses of hospitalised COVID-19 patients that used standardised data collection, we conducted a systematic review of the literature from 1 Jan 2020 to 28 Apr 2020. We identified 78 studies, with data from 77,443 people (1) predominantly from China. We could not find any studies including data from low and middle-income countries. We repeated our search on 18 Aug 2021 but could not identify any further studies that met our inclusion criteria. Our study uses standardised clinical data collection to collect data from a vast number of patients across the world, including patients from low-, middle-, and high-income countries. The size of our database gives us great confidence in the accuracy of our descriptions of the global impact of COVID-19. We can confirm findings reported by smaller, country-specific studies and compare clinical data between countries. We have demonstrated that it is possible to collect large volumes of standardised clinical data during a pandemic of a novel acute respiratory infection. The results provide a valuable resource for present policymakers and future global health researchers. Presenting symptoms of SARS-CoV-2 infection in patients requiring hospitalisation are now well-described globally, with the most common being fever, cough, and shortness of breath. Other symptoms also commonly occur, including altered consciousness in older adults and gastrointestinal symptoms in younger patients, and age can influence the likelihood of a patient having symptoms that match one or more case definitions. There are geographic and temporal variations in the case fatality rate (CFR), but overall, CFR was 20.6% in this large international cohort of hospitalised patients with a median age of 60 years (IQR: 45 to 74 years).
COVID-19 symptoms at hospital admission vary with age and sex: results from the ISARIC prospective multinational observational study
Publisher: Springer Science and Business Media LLC
Date: 25-06-2021
DOI: 10.1007/S15010-021-01599-5
Abstract: The ISARIC prospective multinational observational study is the largest cohort of hospitalized patients with COVID-19. We present relationships of age, sex, and nationality to presenting symptoms. International, prospective observational study of 60 109 hospitalized symptomatic patients with laboratory-confirmed COVID-19 recruited from 43 countries between 30 January and 3 August 2020. Logistic regression was performed to evaluate relationships of age and sex to published COVID-19 case definitions and the most commonly reported symptoms. ‘Typical’ symptoms of fever (69%), cough (68%) and shortness of breath (66%) were the most commonly reported. 92% of patients experienced at least one of these. Prevalence of typical symptoms was greatest in 30- to 60-year-olds (respectively 80, 79, 69% at least one 95%). They were reported less frequently in children (≤ 18 years: 69, 48, 23 85%), older adults (≥ 70 years: 61, 62, 65 90%), and women (66, 66, 64 90% vs. men 71, 70, 67 93%, each P 0.001). The most common atypical presentations under 60 years of age were nausea and vomiting and abdominal pain, and over 60 years was confusion. Regression models showed significant differences in symptoms with sex, age and country. This international collaboration has allowed us to report reliable symptom data from the largest cohort of patients admitted to hospital with COVID-19. Adults over 60 and children admitted to hospital with COVID-19 are less likely to present with typical symptoms. Nausea and vomiting are common atypical presentations under 30 years. Confusion is a frequent atypical presentation of COVID-19 in adults over 60 years. Women are less likely to experience typical symptoms than men.
Non-equilibrium molecular dynamics integrators using Maple
Publisher: Elsevier BV
Date: 1998
Basis set superposition errors in intermolecular structures and force constants
Publisher: Elsevier BV
Date: 08-1991
New Epoxy Thermosets Derived from a Bisimidazolium Ionic Liquid Monomer: An Experimental and Modeling Investigation
Publisher: American Chemical Society (ACS)
Date: 20-07-2020
Comment on Moeller-Plesset perturbative ab initio calculations of the neon dimer potential
Publisher: American Chemical Society (ACS)
Date: 07-1992
DOI: 10.1021/J100193A084
Simulations of the Thermal Conductivity in the Vicinity of the Critical Point
Publisher: Informa UK Limited
Date: 05-1998
Carbon Dioxide Capture and Gas Separation on B-80 Fullerene
Publisher: American Chemical Society (ACS)
Date: 17-01-2014
DOI: 10.1021/JP407940Z
Lyapunov spectra and conjugate-pairing rule for confined atomic fluids
Publisher: AIP Publishing
Date: 24-06-2010
DOI: 10.1063/1.3446809
Abstract: In this work we present nonequilibrium molecular dynamics simulation results for the Lyapunov spectra of atomic fluids confined in narrow channels of the order of a few atomic diameters. We show the effect that realistic walls have on the Lyapunov spectra. All the degrees of freedom of the confined system have been considered. Two different types of flow have been simulated: planar Couette flow and planar Poiseuille flow. Several studies exist on the former for homogeneous flows, so a direct comparison with previous results is performed. An important outcome of this work is the demonstration of how the spectrum reflects the presence of two different dynamics in the system: one for the unthermostatted fluid atoms and the other one for the thermostatted and tethered wall atoms. In particular the Lyapunov spectrum of the whole system does not satisfy the conjugate-pairing rule. Two regions are instead distinguishable, one with negative pairs’ sum and one with a sum close to zero. To locate the different contributions to the spectrum of the system, we computed “approximate” Lyapunov exponents belonging to the phase space generated by the thermostatted area and the unthermostatted area alone. To achieve this, we evolved Lyapunov vectors projected into a reduced dimensional phase space. We finally observe that the phase-space compression due to the thermostat remains confined into the wall region and does not significantly affect the purely Newtonian fluid region.
Dissipation and the relaxation to equilibrium
Publisher: IOP Publishing
Date: 17-07-2009
Bandgap engineering of two-dimensional C3N bilayers
Publisher: Springer Science and Business Media LLC
Date: 28-06-2021
The link between the kinetics of gas hydrate formation and surface ion distribution in the low salt concentration regime
Publisher: Elsevier BV
Date: 03-2019
Conformation Transitions of Thermoresponsive Dendronized Polymers across the Lower Critical Solution Temperature
Publisher: American Chemical Society (ACS)
Date: 19-01-2016
Musings on thermostats
Publisher: AIP Publishing
Date: 10-09-2010
DOI: 10.1063/1.3486092
Abstract: In 2005, Bright et al. gave numerical evidence that among the family of time reversible deterministic thermostats known as μ-thermostats, the conventional μ=1 thermostat proposed by Hoover and Evans is the only thermostat that is capable of generating an equilibrium state. Using the recently discovered relaxation theorem, we give a mathematical proof that this is true.
In vivo label‐free functional photoacoustic monitoring of ischemic reperfusion
Publisher: Wiley
Date: 04-2019
Abstract: Pressure ulcer formation is a common problem among patients confined to bed or restricted to wheelchairs. The ulcer forms when the affected skin and underlying tissues go through repeated cycles of ischemia and reperfusion, leading to inflammation. This theory is evident by intravital imaging studies performed in immune cell-specific, fluorescent reporter mouse skin with induced ischemia-reperfusion (I-R) injuries. However, traditional confocal or multiphoton microscopy cannot accurately monitor the progression of vascular reperfusion by contrast agents, which leaks into the interstitium under inflammatory conditions. Here, we develop a dual-wavelength micro electro mechanical system (MEMS) scanning-based optical resolution photoacoustic microscopy (OR-PAM) system for continuous label-free functional imaging of vascular reperfusion in an IR mouse model. This MEMS-OR-PAM system provides fast scanning speed for concurrent dual-wavelength imaging, which enables continuous monitoring of the reperfusion process. During reperfusion, the revascularization of blood vessels and the oxygen saturation (sO
Symptom‐based case definitions for COVID‐19: Time and geographical variations for detection at hospital admission among 260,000 patients
Publisher: Wiley
Date: 05-09-2022
DOI: 10.1111/IRV.13039
Abstract: Case definitions are used to guide clinical practice, surveillance and research protocols. However, how they identify COVID‐19‐hospitalised patients is not fully understood. We analysed the proportion of hospitalised patients with laboratory‐confirmed COVID‐19, in the ISARIC prospective cohort study database, meeting widely used case definitions. Patients were assessed using the Centers for Disease Control (CDC), European Centre for Disease Prevention and Control (ECDC), World Health Organization (WHO) and UK Health Security Agency (UKHSA) case definitions by age, region and time. Case fatality ratios (CFRs) and symptoms of those who did and who did not meet the case definitions were evaluated. Patients with incomplete data and non‐laboratory‐confirmed test result were excluded. A total of 263,218 of the patients (42%) in the ISARIC database were included. Most patients (90.4%) were from Europe and Central Asia. The proportions of patients meeting the case definitions were 56.8% (WHO), 74.4% (UKHSA), 81.6% (ECDC) and 82.3% (CDC). For each case definition, patients at the extremes of age distribution met the criteria less frequently than those aged 30 to 70 years geographical and time variations were also observed. Estimated CFRs were similar for the patients who met the case definitions. However, when more patients did not meet the case definition, the CFR increased. The performance of case definitions might be different in different regions and may change over time. Similarly concerning is the fact that older patients often did not meet case definitions, risking delayed medical care. While epidemiologists must balance their analytics with field applicability, ongoing revision of case definitions is necessary to improve patient care through early diagnosis and limit potential nosocomial spread.
Isobaric–isothermal fluctuation theorem
Publisher: AIP Publishing
Date: 11-04-2002
DOI: 10.1063/1.1462043
Abstract: The fluctuation theorem (FT) gives an analytical expression for the probability that in a finite nonequilibrium system observed for a finite time, the Second Law of Thermodynamics is violated. Since FT deals with fluctuations, the precise form of the theorem is dependent on the particular statistical mechanical ensemble. In the present paper we describe the application of the FT to the isothermal–isobaric ensemble.
Highly ordered macroporous dual-element-doped carbon from metal–organic frameworks for catalyzing oxygen reduction
Publisher: Royal Society of Chemistry (RSC)
Date: 2020
DOI: 10.1039/D0SC02518F
Abstract: Multiple heteroatoms-doped carbon with 3D ordered macroporous structures, which showing outstanding catalytic activity for oxygen reduction, was prepared by carbonization of double-solvent-induced MOF olystyrene sphere accompanied with post-doping.
Time Reversibility, Correlation Decay and the Steady State Fluctuation Relation for Dissipation
Publisher: MDPI AG
Date: 25-04-2013
DOI: 10.3390/E15051503
Enhanced CO2 photocatalytic reduction on alkali-decorated graphitic carbon nitride
Publisher: Elsevier BV
Date: 11-2017
The covariant dissipation function for transient nonequilibrium states
Publisher: AIP Publishing
Date: 06-08-2010
DOI: 10.1063/1.3463439
Abstract: It has recently become apparent that the dissipation function, first defined by Evans and Searles [J. Chem. Phys. 113, 3503 (2000)], is one of the most important functions in classical nonequilibrium statistical mechanics. It is the argument of the Evans–Searles fluctuation theorem, the dissipation theorem, and the relaxation theorems. It is a function of both the initial distribution and the dynamics. We pose the following question: How does the dissipation function change if we define that function with respect to the time evolving phase space distribution as one relaxes from the initial equilibrium distribution toward the nonequilibrium steady state distribution? We prove that this covariant dissipation function has a rather simple fixed relationship to the dissipation function defined with respect to the initial distribution function. We also show that there is no exact, time-local, Evans–Searles nonequilibrium steady state fluctuation relation for deterministic systems. Only an asymptotic version exists.
Transient violation of Le Chatelier’s principle for a network of water molecules
Publisher: Springer Science and Business Media LLC
Date: 06-2011
DOI: 10.1007/BF03249076
Water diffusion in zeolite membranes: Molecular dynamics studies on effects of water loading and thermostat
Publisher: Elsevier BV
Date: 12-2015
Identification of asymmetric current fluctuations in small systems
Publisher: IEEE
Date: 2006
Ab initio model of the Raman spectrum of Li+3: breathe mode frequencies
Publisher: Elsevier BV
Date: 1987
Towards Determining the Interaction of Fluids with Nanostructured Carbons
Publisher: IEEE
Date: 2006
The fluctuation theorem and Lyapunov weights
Publisher: Elsevier BV
Date: 2004
Sodium-intercalated bulk graphdiyne as an anode material for rechargeable batteries
Publisher: Elsevier BV
Date: 03-2017
The use of molecular dynamics simulations withab initioSCF calculations for the determination of the oxygen-17 quadrupole coupling constant in liquid water
Publisher: Informa UK Limited
Date: 10-12-1993
Relationship between graphene nucleation density and epitaxial growth orientation on Cu(111) surfaces
Publisher: Elsevier BV
Date: 07-2023
Numerical study of the steady state fluctuation relations far from equilibrium
Publisher: AIP Publishing
Date: 15-05-2006
DOI: 10.1063/1.2196411
Abstract: A thermostatted dynamical model with five degrees of freedom is used to test the fluctuation relation of Evans and Searles (Ω-FR) and that of Gallavotti and Cohen (Λ-FR). In the absence of an external driving field, the model generates a time-independent ergodic equilibrium state with two conjugate pairs of Lyapunov exponents. Each conjugate pair sums to zero. The fluctuation relations are tested numerically both near and far from equilibrium. As expected from previous work, near equilibrium the Ω-FR is verified by the simulation data while the Λ-FR is not confirmed by the data. Far from equilibrium where a positive exponent in one of these conjugate pairs becomes negative, we test a conjecture regarding the Λ-FR [Bonetto et al., Physica D 105, 226 (1997) Giuliani et al., J. Stat. Phys. 119, 909 (2005)]. It was conjectured that when the number of nontrivial Lyapunov exponents that are positive becomes less than the number of such negative exponents, then the form of the Λ-FR needs to be corrected. We show that there is no evidence for this conjecture in the empirical data. In fact, when the correction factor differs from unity, the corrected form of Λ-FR is less accurate than the uncorrected Λ-FR. Also as the field increases the uncorrected Λ-FR appears to be satisfied with increasing accuracy. The reason for this observation is likely to be that as the field increases, the argument of the Λ-FR more and more accurately approximates the argument of the Ω-FR. Since the Ω-FR works for arbitrary field strengths, the uncorrected Λ-FR appears to become ever more accurate as the field increases. The final piece of evidence against the conjecture is that when the smallest positive exponent changes sign, the conjecture predicts a discontinuous change in the “correction factor” for Λ-FR. We see no evidence for a discontinuity at this field strength.
Potential energy surface and vibrational band origins of the triatomic lithium cation
Publisher: Elsevier BV
Date: 1988
Origin of the visible light absorption of boron/nitrogen Co-doped anatase TiO2
Publisher: American Chemical Society (ACS)
Date: 09-12-2013
DOI: 10.1021/JP408858U
Improving Sensing of sulfur-containing gas molecules with ZnO monolayers by implanting dopants and defects
Publisher: American Chemical Society (ACS)
Date: 30-10-2017
Lithium and sodium storage on graphitic carbon nitride
Publisher: American Chemical Society (ACS)
Date: 16-09-2015
Ab initio calculation of the deuterium quadrupole coupling in liquid water
Publisher: AIP Publishing
Date: 15-10-1992
DOI: 10.1063/1.463749
Abstract: The quadrupole coupling constant and asymmetry parameter for the deuteron in liquid heavy water was determined using purely theoretical methods. Molecular-dynamics simulations with the ab initio potential-energy surface of Lie and Clementi were used to generate snapshots of the liquid. The electric-field gradient at the deuteron was then calculated for these configurations and averaged to obtain the liquid quadrupole coupling constant. At 300 K a quadrupole coupling constant of 256±5 kHz and an asymmetry parameter of 0.164±0.003 were obtained. The temperature dependence of the quadrupole coupling constant was investigated.
Ab initio calculation of the shear viscosity of neon in the liquid and hypercritical state over a wide pressure and temperature range
Publisher: Elsevier BV
Date: 08-1992
Is there an iceberg effect in the water/DMSO mixture? Some information from computational chemistry
Publisher: Elsevier BV
Date: 05-2002
How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study
Publisher: AIP Publishing
Date: 03-09-2003
DOI: 10.1063/1.1602071
Abstract: Model calculations to investigate the deuteron quadrupolar relaxation in liquid water are performed. Techniques not amenable to experiment, such as switching on and off the intermolecular or intramolecular electric field gradients and simulating rigid liquid water, give insight into the microscopic effects leading to relaxation. In experimental studies it is usually assumed that the deuteron quadrupolar relaxation is governed largely by the reorientational motion of an average electric field gradient, and the error in this assumption is readily extracted from the model calculations. As expected, this error is significant for deuterons in hydrogen bonds. These model calculations should provide a guide to better understanding of quadrupolar relaxation and experimental evaluation of relaxation.
Graphyne and Graphdiyne: Versatile Catalysts for Dehydrogenation of Light Metal Complex Hydrides
Publisher: American Chemical Society (ACS)
Date: 10-10-2013
DOI: 10.1021/JP406081V
A Deep Learning Based Method for the Non-Destructive Measuring of Rock Strength through Hammering Sound
Publisher: MDPI AG
Date: 23-08-2019
DOI: 10.3390/APP9173484
Abstract: Hammering rocks of different strengths can make different sounds. Geological engineers often use this method to approximate the strengths of rocks in geology surveys. This method is quick and convenient but subjective. Inspired by this problem, we present a new, non-destructive method for measuring the surface strengths of rocks based on deep neural network (DNN) and spectrogram analysis. All the hammering sounds are transformed into spectrograms firstly, and a clustering algorithm is presented to filter out the outliers of the spectrograms automatically. One of the most advanced image classification DNN, the Inception-ResNet-v2, is then re-trained with the spectrograms. The results show that the training accurate is up to 94.5%. Following this, three regression algorithms, including Support Vector Machine (SVM), K-Nearest Neighbor (KNN), and Random Forest (RF) are adopted to fit the relationship between the outputs of the DNN and the strength values. The tests show that KNN has the highest fitting accuracy, and SVM has the strongest generalization ability. The strengths (represented by rebound values) of almost all the s les can be predicted within an error of [−5, 5]. Overall, the proposed method has great potential in supporting the implementation of efficient rock strength measurement methods in the field.
Graphenylene Monolayers Doped with Alkali or Alkaline Earth Metals: Promising Materials for Clean Energy Storage
Publisher: American Chemical Society (ACS)
Date: 05-07-2017
A proof of Clausius’ theorem for time reversible deterministic microscopic dynamics
Publisher: AIP Publishing
Date: 27-05-2011
DOI: 10.1063/1.3592531
Abstract: In 1854 Clausius proved the famous theorem that bears his name by assuming the second “law” of thermodynamics. In the present paper we give a proof that requires no such assumption. Our proof rests on the laws of mechanics, a T-mixing property, an ergodic consistency condition, and on the axiom of causality. Our result relies on some recently derived theorems, such as the Evans-Searles and the Crooks fluctuation theorems and the recently discovered relaxation and dissipation theorems.
Application of the Gallavotti-Cohen fluctuation relation to thermostated steady states near equilibrium
Publisher: American Physical Society (APS)
Date: 27-05-2005
Effect of solvation and confinement on the trans-gauche isomerization reaction in n -butane
Publisher: AIP Publishing
Date: 23-10-2006
DOI: 10.1063/1.2363380
Abstract: The effect of solvation and confinement on the conformational equilibria and kinetics of n-butane is examined using molecular dynamics simulations of the bulk and confined fluids and compared to appropriately chosen reference states. Clear evidence for a solvent shift of the preferred conformation in bulk n-butane is found. At a temperature of 292K and a density of 6.05nm−3 a small solvent shift in favor of gauche is observed (similar to previously reported values), and the shift increases substantially with an increase in density to 8.28nm−3. The rate of torsional interconversion from the trans to the gauche state, calculated using the relaxation function method, was found to increase with increasing temperature and density. The rate constants kTG and kGT have an Arrhenius temperature dependence yielding activation energies significantly lower than the trans-gauche and gauche-trans barrier heights in the torsional potential for a free molecule, depending on the density. In the confined phase, we considered the same densities as simulated in the bulk phase, and for four different values of the physical pore width (∼1.5–4.0nm). At the high density, we find that the position of the trans-gauche equilibrium is displaced towards excess trans compared with the bulk phase, reflecting the confinement and interactions of the molecules with the pore wall. The isomerization rate is found to decrease with decreasing pore width. Again, we find that the kinetics obeys an Arrhenius rate law and the activation energy for the trans-gauche and gauche-trans interconversions is slightly smaller than that of the bulk fluid at the same density.
Communication: Beyond Boltzmann's H-theorem: Demonstration of the relaxation theorem for a non-monotonic approach to equilibrium
Publisher: AIP Publishing
Date: 11-01-2012
DOI: 10.1063/1.3675847
Abstract: Relaxation of a system to equilibrium is as ubiquitous, essential, and as poorly quantified as any phenomena in physics. For over a century, the most precise description of relaxation has been Boltzmann's H-theorem, predicting that a uniform ideal gas will relax monotonically. Recently, the relaxation theorem has shown that the approach to equilibrium can be quantified in terms of the dissipation function first defined in the proof of the Evans-Searles fluctuation theorem. Here, we provide the first demonstration of the relaxation theorem through simulation of a simple fluid system that generates a non-monotonic relaxation to equilibrium.
Modeling molecular transport in slit pores
Publisher: AIP Publishing
Date: 08-03-2004
DOI: 10.1063/1.1647516
Abstract: We examine the transport of methane in microporous carbon by performing equilibrium and nonequilibrium molecular dynamics simulations over a range of pore sizes, densities, and temperatures. We interpret these simulation results using two models of the transport process. At low densities, we consider a molecular flow model, in which intermolecular interactions are neglected, and find excellent agreement between transport diffusion coefficients determined from simulation, and those predicted by the model. Simulation results indicate that the model can be applied up to fluid densities of the order to 0.1–1 nm−3. Above these densities, we consider a slip flow model, combining hydrodynamic theory with a slip condition at the solid–fluid interface. As the diffusion coefficient at low densities can be accurately determined by the molecular flow model, we also consider a model where the slip condition is supplied by the molecular flow model. We find that both density-dependent models provide a useful means of estimating the transport coefficient that compares well with simulation.
New Framework for Computing a General Local Self-Diffusion Coefficient Using Statistical Mechanics
Publisher: American Chemical Society (ACS)
Date: 03-06-2022
Møller-Plesset perturbation theory calculations of the pK a values for a range of carboxylic acids
Publisher: Elsevier BV
Date: 2006
Local response in nanopores
Publisher: Informa UK Limited
Date: 26-08-2016
Nonequilibrium Umbrella Sampling and the Functional Crooks Fluctuation Theorem
Publisher: Springer Science and Business Media LLC
Date: 10-08-2011
The fluctuation theorem and Green–Kubo relations
Publisher: AIP Publishing
Date: 08-06-2000
DOI: 10.1063/1.481610
Abstract: Green–Kubo and Einstein expressions for the transport coefficients of a fluid in a nonequilibrium steady state can be derived using the fluctuation theorem and by assuming the probability distribution of the time-averaged dissipative flux is Gaussian. These expressions are consistent with those obtained using linear response theory and are valid in the linear regime. It is shown that these expressions are, however, not valid in the nonlinear regime where the fluid is driven far from equilibrium. We advance an argument for why these expressions are only valid in the linear response, zero field limit.
Local surface dynamics in the adsorbed film of pentane isomers on graphite
Publisher: Elsevier BV
Date: 12-2023
Graphdiyne and Hydrogen-Substituted Graphdiyne as Potential Cathode Materials for High-Capacity Aluminum-Ion Batteries
Publisher: American Chemical Society (ACS)
Date: 06-07-2020
A local fluctuation theorem
Publisher: AIP Publishing
Date: 08-2001
DOI: 10.1063/1.1385158
Abstract: The fluctuation theorem gives an analytic expression for the probability, in a nonequilibrium system of finite size observed for a finite time, that the dissipative flux will flow in the reverse direction to that required by the second law of thermodynamics. In the present paper a local version of the fluctuation theorem (LFT) is derived heuristically. We find that in the case of planar Poiseuille flow of a Newtonian fluid between thermostated walls, nonequilibrium molecular dynamics simulation results support our proposed LFT.
Three-Dimensional Silicon Carbide from Siligraphene as a High Capacity Lithium Ion Battery Anode Material
Publisher: American Chemical Society (ACS)
Date: 26-09-2019
Disproving the Iceberg Effect? A Study of the Deuteron Quadrupole Coupling Constant of Water in a Mixture with Dimethyl Sulfoxide via Computer Simulations
Publisher: American Chemical Society (ACS)
Date: 12-05-2000
DOI: 10.1021/JA994526Z
Influence of Constraints within a Cyclic Polymer on Solution Properties
Publisher: American Chemical Society (ACS)
Date: 18-01-2018
DOI: 10.1021/ACS.BIOMAC.7B01690
Abstract: Cyclic polymers with internal constraints provide new insight into polymer properties in solution and bulk and can serve as a model system to explain the stability and mobility of cyclic biomacromolecules. The model system used in this work consisted of cyclic polystyrene structures, all with a nearly identical molecular weight, designed with 0-3 constraints located at strategic sites within the cyclic polymer, with either 4 or 6 branch points. The total number of branch points (or arms) within the cyclic ranged from 0 to 18. Molecular dynamic (MD) simulations showed that as the number of arms increased within the cyclic structure, the radius of gyration and the hydrodynamic radius generally decreased, suggesting the greater number of constraints resulted in a more compact polymer chain. The simulations further showed that the excluded volume was much greater for the cyclics compared to a linear polymer at the same molecular weight. The spirocyclic, a structure consisting of three rings joined in series, showed significant excluded volume effects in agreement with experimental data the reason for which is unclear at this stage. Interestingly, under a size exclusion chromatography flow, the radius of hydration for all the cyclic structures increased compared with the DLS data, and could be explained from the greater swelling of the rings perpendicular to the flow found from previous simulations on rings. This data suggests that the greater compactness, greater excluded volume and structural rearrangements under flow of constrained cyclic polymers could be used to provide a physical basis for understanding greater stability and activity of cyclic biological macromolecules.
On the relationship between dissipation and the rate of spontaneous entropy production from linear irreversible thermodynamics
Publisher: Informa UK Limited
Date: 24-12-2013
Understanding Multimedia Document Semantics for Cross-Media Retrieval
Publisher: Springer Berlin Heidelberg
Date: 2005
DOI: 10.1007/11581772_87
The free energy of expansion and contraction: Treatment of arbitrary systems using the Jarzynski equality
Publisher: AIP Publishing
Date: 04-05-2012
DOI: 10.1063/1.4707348
Abstract: Thermodynamic integration, free energy perturbation, and slow change techniques have long been utilised in the calculation of free energy differences between two states of a system that has undergone some transformation. With the introduction of the Jarzynski equality and the Crooks relation, new approaches are possible. This paper investigates an important phenomenon – systems undergoing a change in volume/density – and derives both the Jarzynski equality and Crooks relation of such systems using a statistical mechanical approach. These results apply to systems with arbitrary particle interactions and densities. The application of this approach to the expansion/compression of particles confined within a vessel with a piston and within a periodic system is considered.
Nonequilibrium Free-Energy Relations for Thermal Changes
Publisher: American Physical Society (APS)
Date: 26-06-2008
On the fluctuation theorem for the dissipation function and its connection with response theory
Publisher: AIP Publishing
Date: 03-01-2008
DOI: 10.1063/1.2812241
Abstract: Recently, there has been considerable interest in the fluctuation theorem (FT). The Evans-Searles FT shows how time reversible microscopic dynamics leads to irreversible macroscopic behavior as the system size or observation time increases. We show that the argument of this FT, the dissipation function, plays a central role in nonlinear response theory and derive the dissipation theorem, giving exact relations for nonlinear response of classical N-body systems that are more widely applicable than previous expressions. These expressions should be verifiable experimentally. When linearized they reduce to the well-known Green-Kubo expressions for linear response.
Understanding the Origin of Li2 MnO3 Activation in Li-Rich Cathode Materials for Lithium-Ion Batteries
Publisher: Wiley
Date: 10-11-2015
Dendronized polydiacetylenes via photo-polymerization of supramolecular assemblies showing thermally tunable chirality
Publisher: Royal Society of Chemistry (RSC)
Date: 2021
DOI: 10.1039/D1CC05358B
Abstract: Dendronized polydiacetylenes showing thermoresponsiveness were fabricated via photopolymerization of assembled ribbons from hiphilic dendronized diacetylene in aqueous solutions, which simultaneously showed thermally switchable chiralities.
Evaluating the Catalytic Efficiency of Paired, Single-Atom Catalysts for the Oxygen Reduction Reaction
Publisher: American Chemical Society (ACS)
Date: 15-07-2019
Measuring rock surface strength based on spectrograms with deep convolutional networks
Publisher: Elsevier BV
Date: 12-2019
Ab initiopotential-energy surface ofLiH
Publisher:
American Physical Society (APS)
Date:
04-1991
Publisher: American Physical Society (APS)
Date: 04-1991
Effect of terminal amino acids on the stability and specificity of PNA–DNA hybridisation
Publisher: Royal Society of Chemistry (RSC)
Date: 2007
DOI: 10.1039/B615567G
Abstract: The effect of various charged or hydrophobic amino acids on the hybridisation of fully complementary and mismatch PNA-DNA duplexes was investigated via UV melting curve analysis. The results described here show that the thermal stability and binding specificity of PNA probes can be modified by conjugation to amino acids and these effects should be considered in experimental design when conjugating PNA sequences to solubility enhancing groups or cell transport peptides. Where stabilisation of a duplex is important, without there being a corresponding need for specific binding to fully complementary targets, the conjugation of multiple lysine residues to the C-terminus of PNA may be the best probe design. If, however, the key is to obtain maximum discrimination between fully complementary and mismatch targets, a replacement of glutamic acid for lysine as the routine solubility enhancing group is recommended.
Ab initio rotationally resolved infrared spectrum of potassium-lithium (K2Li+)
Publisher: American Chemical Society (ACS)
Date: 07-1992
DOI: 10.1021/J100194A014
Electronics, vacancies, optical properties, and band engineering of red photocatalyst SrNbo3 : A computational investigation
Publisher: American Chemical Society (ACS)
Date: 19-05-2014
DOI: 10.1021/JP503244C
The number dependence of the maximum Lyapunov exponent
Publisher: Elsevier BV
Date: 06-1997
Calculation of the Deuteron Quadrupole Relaxation Rate in a Mixture of Water and Dimethyl Sulfoxide
Publisher: American Chemical Society (ACS)
Date: 23-03-2004
DOI: 10.1021/JA0397759
Abstract: An approach is presented that allows NMR relaxation rates to be determined for a complex mixture, and it is applied to a dimethyl sulfoxide/water solution. This approach is novel for such systems, having only been used for simple systems such as atomic liquids or atomic ions in liquids until now. It involves use of a predetermined, quantum mechanical, multidimensional property surface in a simulation. The results are used in conjunction with the simulated rotational correlation time to calculate the deuteron quadrupole coupling constant (DQCC), in an analogous approach to the one used by experimentalists, and to examine the surprising experimental findings for the composition dependence of the DQCC in the dimethyl sulfoxide/water mixture. Experiments have suggested that the DQCC for a mixture of 5% dimethyl sulfoxide in water is close to the DQCC of ice, whereas its value increases to a value close to the gas value with further dilution.(1) The results are further critically analyzed using combinations of different experimental and theoretical results from the literature.
Computational Study on the Adsorption of Sodium and Calcium on Edge-Functionalized Graphene Nanoribbons
Publisher: American Chemical Society (ACS)
Date: 24-05-2019
Wall Mediated Transport in Confined Spaces: Exact Theory for Low Density
Publisher: American Physical Society (APS)
Date: 18-09-2003
Causality, response theory, and the second law of thermodynamics
Publisher: American Physical Society (APS)
Date: 06-1996
Insights into the trapping mechanism of light metals on C2N-h2D
Publisher: Elsevier BV
Date: 04-2020
Non-Hamiltonian molecular dynamics implementation of the Gibbs ensemble method. II. Molecular liquid-vapor results for carbon dioxide
Publisher: AIP Publishing
Date: 24-04-2007
DOI: 10.1063/1.2720835
Abstract: The Gibbs ensemble molecular dynamics algorithm introduced in the preceding paper (paper I) [C. Bratschi and H. Huber, J. Chem. Phys. v126, 164104 (2007)] is applied to two recently published CO2 ab initio pair potentials, the Bock-Bich-Vogel and symmetry-adapted perturbation theory site-site potentials. The critical properties of these potentials are calculated for the first time. Critical values and points in the single and two-phase zones are compared with Monte Carlo results to demonstrate the accuracy of the molecular dynamics algorithm, and are compared with experiment to test the accuracy of the potentials. Pressure calculations in the liquid, gas, and supercritical states are carried out and are used to explain potential-related effects and systematic discrepancies. The best ab initio potential yields results in good agreement with experiment.
On the wavevector dependent shear viscosity of a simple fluid
Publisher: Informa UK Limited
Date: 10-08-1999
Fluctuation Relations and the Foundations of Statistical Thermodynamics: A Deterministic Approach and Numerical Demonstration
Publisher: Wiley
Date: 11-02-2013
On violations of Le Chatelier’s principle for a temperature change in small systems observed for short times
Publisher: AIP Publishing
Date: 02-12-2009
DOI: 10.1063/1.3261849
Abstract: Le Chatelier’s principle states that when a system is disturbed, it will shift its equilibrium to counteract the disturbance. However for a chemical reaction in a small, confined system, the probability of observing it proceed in the opposite direction to that predicted by Le Chatelier's principle, can be significant. This work gives a molecular level proof of Le Chatelier’s principle for the case of a temperature change. Moreover, a new, exact mathematical expression is derived that is valid for arbitrary system sizes and gives the relative probability that a single experiment will proceed in the endothermic or exothermic direction, in terms of a microscopic phase function. We show that the average of the time integral of this function is the maximum possible value of the purely irreversible entropy production for the thermal relaxation process. Our result is tested against computer simulations of the unfolding of a polypeptide. We prove that any equilibrium reaction mixture on average responds to a temperature increase by shifting its point of equilibrium in the endothermic direction.
Fluctuation theorems
Publisher: Annual Reviews
Date: 05-2008
DOI: 10.1146/ANNUREV.PHYSCHEM.58.032806.104555
Abstract: Fluctuation theorems, developed over the past 15 years, have resulted in fundamental breakthroughs in our understanding of how irreversibility emerges from reversible dynamics and have provided new statistical mechanical relationships for free-energy changes. They describe the statistical fluctuations in time-averaged properties of many-particle systems such as fluids driven to nonequilibrium states and provide some of the few analytical expressions that describe nonequilibrium states. Quantitative predictions on fluctuations in small systems that are monitored over short periods can also be made, and therefore the fluctuation theorems allow thermodynamic concepts to be extended to apply to finite systems. For this reason, we anticipate an important role for fluctuation theorems in the design of nanotechnological devices and in the understanding of biological processes. This review discusses these theorems, their physical significance, and results for experimental and model systems.
Effects of the Juxtaposition of Carbonaceous Slit Pores on the Overall Transport Behavior of Adsorbed Fluids
Publisher: American Chemical Society (ACS)
Date: 07-12-2004
DOI: 10.1021/LA047984G
Abstract: It is a common approximation in the modeling of adsorption in microporous carbons to treat the pores as slit pores, whose walls are considered to consist of an infinite number of graphitic layers. In practice, such an approximation is appropriate as long as the number of graphitic layers in the wall is greater than three. However, it is understood that pore walls in microporous carbons commonly consist of three or fewer layers. As well as affecting the solid--fluid interaction within a pore, such narrow walls permit the interaction of fluid molecules through the wall, with consequences for the adsorption characteristics. We consider the effect that a distributed pore-wall thickness model can have on transport properties. At low density we find that the only significant deviation in the transport properties from the infinite pore-wall thickness model occurs in pores with single-layer walls. For a model of activated carbons with a distribution of pore widths and pore-wall thicknesses, the transport properties are generally insensitive to the effects of finite walls, in terms of both the solid-fluid interaction within a pore and fluid-fluid interaction through the pore walls.
Planar mixed flow and chaos: Lyapunov exponents and the conjugate-pairing rule
Publisher: AIP Publishing
Date: 21-03-2011
DOI: 10.1063/1.3567095
Abstract: In this work we characterize the chaotic properties of atomic fluids subjected to planar mixed flow, which is a linear combination of planar shear and elongational flows, in a constant temperature thermodynamic ensemble. With the use of a recently developed nonequilibrium molecular dynamics algorithm, compatible and reproducible periodic boundary conditions are realized so that Lyapunov spectra analysis can be carried out for the first time. Previous studies on planar shear and elongational flows have shown that Lyapunov spectra organize in different ways, depending on the character of the defining equations of the system. Interestingly, planar mixed flow gives rise to chaotic spectra that, on one hand, contain elements common to those of shear and elongational flows but also show peculiar, unique traits. In particular, the influence of the constituent flows in regards to the conjugate-pairing rule (CPR) is analyzed. CPR is observed in homogeneously thermostated systems whose adiabatic (or unthermostated) equations of motion are symplectic. We show that the component associated with the shear tends to selectively excite some of those degrees, and is responsible for violations in the rule.
Sulfur-based redox chemistry for electrochemical energy storage
Publisher: Elsevier BV
Date: 11-2020
Interaction of Boron Nitride Nanotubes with Aluminum: A Computational Study
Publisher: American Chemical Society (ACS)
Date: 12-03-2018
Accurate prediction of binding energies for two‐dimensional catalytic materials using machine learning
Publisher: Wiley
Date: 06-09-2020
Abstract: The binding energy of small molecules on two‐dimensional (2D) single atom catalysts influences their reaction efficiency and suitability for different applications. In this study, the binding energy on single metal atoms to N‐doped graphene defects was predicted using random forest regression based on approximately 1700 previously generated density functional theory simulations of catalytic reactions. Three different structural feature groups containing hundreds of in idual structural features were created and used to characterise the active sites. This approach was found to be accurate and reliable using either fully relaxed output structures or pre‐simulation input structures, with coefficients of determination of =0.952 and =0.865, respectively. The ability to predict optimal 2D‐catalysts before undertaking expensive quantum chemical calculations is an attractive basis for future research, and could be extended to other 2D‐materials.
ISARIC COVID-19 Clinical Data Report issued: 27 March 2022
Publisher: Cold Spring Harbor Laboratory
Date: 25-07-2020
DOI: 10.1101/2020.07.17.20155218
Abstract: ISARIC (International Severe Acute Respiratory and emerging Infections Consortium) partnerships and outbreak preparedness initiatives enabled the rapid launch of standardised clinical data collection on COVID-19 in Jan 2020. Extensive global participation has resulted in a large, standardised collection of comprehensive clinical data from hundreds of sites across dozens of countries. Data are analysed regularly and reported publicly to inform patient care and public health response. This report, our 17th report, is a part of a series published over the past 2 years. Data have been entered for 800,459 in iduals from 1701 partner institutions and networks across 60 countries. The comprehensive analyses detailed in this report includes hospitalised in iduals of all ages for whom data collection occurred between 30 January 2020 and up to and including 5 January 2022, AND who have laboratory-confirmed SARS-COV-2 infection or clinically diagnosed COVID-19. For the 699,014 cases who meet eligibility criteria for this report, selected findings include: median age of 58 years, with an approximately equal (50/50) male:female sex distribution 29% of the cohort are at least 70 years of age, whereas 4% are 0-19 years of age the most common symptom combination in this hospitalised cohort is shortness of breath, cough, and history of fever, which has remained constant over time the five most common symptoms at admission were shortness of breath, cough, history of fever, fatigue/malaise, and altered consciousness/confusion, which is unchanged from the previous reports age-associated differences in symptoms are evident, including the frequency of altered consciousness increasing with age, and fever, respiratory and constitutional symptoms being present mostly in those 40 years and above 16% of patients with relevant data available were admitted at some point during their illness into an intensive care unit (ICU), which is slightly lower than previously reported (19%) antibiotic agents were used in 35% of patients for whom relevant data are available (669,630), a significant reduction from our previous reports (80%) which reflects a shifting proportion of data contributed by different institutions in ICU/HDU admitted patients with data available (50,560), 91% received antibiotics use of corticosteroids was reported in 24% of all patients for whom data were available (677,012) in ICU/HDU admitted patients with data available (50,646), 69% received corticosteroids outcomes are known for 632,518 patients and the overall estimated case fatality ratio (CFR) is 23.9% (95%CI 23.8-24.1), rising to 37.1% (95%CI 36.8-37.4) for patients who were admitted to ICU/HDU, demonstrating worse outcomes in those with the most severe disease To access previous versions of ISARIC COVID-19 Clinical Data Report please use the link below: esearch/covid-19-clinical-research-resources/evidence-reports/
Ten months of temporal variation in the clinical journey of hospitalised patients with COVID-19: An observational cohort
Publisher: eLife Sciences Publications, Ltd
Date: 23-11-2021
DOI: 10.7554/ELIFE.70970
Abstract: There is potentially considerable variation in the nature and duration of the care provided to hospitalised patients during an infectious disease epidemic or pandemic. Improvements in care and clinician confidence may shorten the time spent as an inpatient, or the need for admission to an intensive care unit (ICU) or high dependency unit (HDU). On the other hand, limited resources at times of high demand may lead to rationing. Nevertheless, these variables may be used as static proxies for disease severity, as outcome measures for trials, and to inform planning and logistics. We investigate these time trends in an extremely large international cohort of 142,540 patients hospitalised with COVID-19. Investigated are: time from symptom onset to hospital admission, probability of ICU/HDU admission, time from hospital admission to ICU/HDU admission, hospital case fatality ratio (hCFR) and total length of hospital stay. Time from onset to admission showed a rapid decline during the first months of the pandemic followed by peaks during August/September and December 2020. ICU/HDU admission was more frequent from June to August. The hCFR was lowest from June to August. Raw numbers for overall hospital stay showed little variation, but there is clear decline in time to discharge for ICU/HDU survivors. Our results establish that variables of these kinds have limitations when used as outcome measures in a rapidly evolving situation. This work was supported by the UK Foreign, Commonwealth and Development Office and Wellcome [215091/Z/18/Z] and the Bill & Melinda Gates Foundation [OPP1209135]. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.
Fine tuning the teaching methods used for second year university mathematics
Publisher: Informa UK Limited
Date: 15-01-2012
Fluctuation relations, free energy calculations and irreversibility
Publisher: Royal Society of Chemistry
Date: 2008
DOI: 10.1039/B608839M
Effect of defects and defect distribution on Li-diffusion and elastic properties of anti-perovskite Li3OCl solid electrolyte
Publisher: Elsevier BV
Date: 10-2021
Comparison of the effect of hydrogen incorporation and oxygen vacancies on the properties of anatase TiO2 : Electronics, optical absorption, and interaction with water
Publisher: Springer Science and Business Media LLC
Date: 11-03-2014
Thermodynamics of Small Systems
Publisher: Wiley
Date: 10-02-2010
A local dissipation theorem
Publisher: AIP Publishing
Date: 07-12-2012
DOI: 10.1063/1.4768897
Abstract: The transient time correlation function is a standard method for measuring transport properties in simulations. It represents a special case of a more general theorem, the dissipation theorem, that indirectly calculates phase function averages though the use of the dissipation function. These indirect averages often have significantly less statistical error than direct averages. Recently, it has been demonstrated that a local version of the fluctuation theorem can be derived with a well defined deviation from the global result at sufficiently low fields. Here we show that a similar local expression can be obtained for the dissipation theorem, providing a way of determining values of phase functions by monitoring the fluctuations of phase functions in a small region of the system.
On the probability of violations of Fourier’s law for heat flow in small systems observed for short times
Publisher: AIP Publishing
Date: 11-01-2010
DOI: 10.1063/1.3279124
Abstract: We study the statistical mechanics of thermal conduction in a classical many-body system that is in contact with two thermal reservoirs maintained at different temperatures. The ratio of the probabilities, that when observed for a finite time, the time averaged heat flux flows in and against the direction required by Fourier’s Law for heat flow, is derived from first principles. This result is obtained using the transient fluctuation theorem. We show that the argument of that theorem, namely, the dissipation function is, close to equilibrium, equal to a microscopic expression for the entropy production. We also prove that if transient time correlation functions of smooth zero mean variables decay to zero at long times, the system will relax to a unique nonequilibrium steady state, and for this state, the thermal conductivity must be positive. Our expressions are tested using nonequilibrium molecular dynamics simulations of heat flow between thermostated walls.
System size effects on calculation of the viscosity of extended molecules
Publisher: Elsevier BV
Date: 2015
On Typicality in Nonequilibrium Steady States
Publisher: Springer Science and Business Media LLC
Date: 23-06-2016
Temporal asymmetry of fluctuations in nonequilibrium steady states
Publisher: AIP Publishing
Date: 20-03-2006
DOI: 10.1063/1.2171964
Abstract: Temporal asymmetries of fluctuation paths in nonequilibrium microscopic shearing systems are observed for the first time. Inspired by theories that predict asymmetry of fluctuation paths in stochastic dynamics, we focus on deterministic reversible particle models, which represent a small part of a macroscopic system. We have monitored and measured the asymmetry of the fluctuation paths of various observables as they go away from and towards the mean. The understanding of such asymmetries may scatter light on how irreversibility emerges from the microscopic reversible dynamics and on the behavior of mesoscopic (nanoscale) systems.
Temporal asymmetry of fluctuations in nonequilibrium steady states: Links with correlation functions and nonlinear response
Publisher: AIP Publishing
Date: 25-04-2008
DOI: 10.1063/1.2894471
Abstract: The presence of temporal asymmetries in fluctuation paths of nonequilibrium systems has recently been confirmed numerically in nonequilibrium molecular dynamics simulations of particular deterministic systems. Here we show that this is a common feature of homogeneously driven and thermostatted, reversible, deterministic, chaotic, nonequilibrium systems of interacting particles. This is done by expressing fluctuation paths as correlation functions. The theoretical arguments look rather general, and we expect them to easily extend to other forms of driving and thermostats. The emergence of asymmetry is also justified using the transient time correlation function expression of nonlinear response theory. Numerical simulations are used to verify our arguments.
Fluctuation theorem for stochastic systems
Publisher: American Physical Society (APS)
Date: 07-1999
Abstract: The fluctuation theorem describes the probability ratio of observing trajectories that satisfy or violate the second law of thermodynamics. It has been proved in a number of different ways for thermostatted deterministic nonequilibrium systems. In the present paper we show that the fluctuation theorem is also valid for a class of stochastic nonequilibrium systems. The theorem is therefore not reliant on the reversibility or the determinism of the underlying dynamics. Numerical tests verify the theoretical result.
Electronic Coupling and Catalytic Effect on H-2 Evolution of MoS2/Graphene Nanocatalyst
Publisher: Springer Science and Business Media LLC
Date: 09-2014
DOI: 10.1038/SREP06256
Abstract: Inorganic nano-graphene hybrid materials that are strongly coupled via chemical bonding usually present superior electrochemical performance. However, how the chemical bond forms and the synergistic catalytic mechanism remain fundamental questions. In this study, the chemical bonding of the MoS 2 nanolayer supported on vacancy mediated graphene and the hydrogen evolution reaction of this nanocatalyst system were investigated. An obvious reduction of the metallic state of the MoS 2 nanolayer is noticed as electrons are transferred to form a strong contact with the reduced graphene support. The missing metallic state associated with the unsaturated atoms at the peripheral sites in turn modifies the hydrogen evolution activity. The easiest evolution path is from the Mo edge sites, with the presence of the graphene resulting in a decrease in the energy barrier from 0.17 to 0.11 eV. Evolution of H 2 from the S edge becomes more difficult due to an increase in the energy barrier from 0.43 to 0.84 eV. The clarification of the chemical bonding and catalytic mechanisms for hydrogen evolution using this strongly coupled MoS 2 /graphene nanocatalyst provide a valuable source of reference and motivation for further investigation for improved hydrogen evolution using chemically active nanocoupled systems.
High-Performance Supercapacitor Materials Based on Hierarchically Porous Carbons Derived from Artocarpus heterophyllus Seed
Publisher: American Chemical Society (ACS)
Date: 27-10-2021
Charge-Controlled Switchable CO2 Capture on Boron Nitride Nanomaterials
Publisher: American Chemical Society (ACS)
Date: 24-05-2013
DOI: 10.1021/JA400243R
Abstract: Increasing concerns about the atmospheric CO2 concentration and its impact on the environment are motivating researchers to discover new materials and technologies for efficient CO2 capture and conversion. Here, we report a study of the adsorption of CO2, CH4, and H2 on boron nitride (BN) nanosheets and nanotubes (NTs) with different charge states. The results show that the process of CO2 capture/release can be simply controlled by switching on/off the charges carried by BN nanomaterials. CO2 molecules form weak interactions with uncharged BN nanomaterials and are weakly adsorbed. When extra electrons are introduced to these nanomaterials (i.e., when they are negatively charged), CO2 molecules become tightly bound and strongly adsorbed. Once the electrons are removed, CO2 molecules spontaneously desorb from BN absorbents. In addition, these negatively charged BN nanosorbents show high selectivity for separating CO2 from its mixtures with CH4 and/or H2. Our study demonstrates that BN nanomaterials are excellent absorbents for controllable, highly selective, and reversible capture and release of CO2. In addition, the charge density applied in this study is of the order of 10(13) cm(-2) of BN nanomaterials and can be easily realized experimentally.
Effect of fluoro and hydroxy analogies of diglyme on sodium-ion storage in graphite: a computational study
Publisher: Royal Society of Chemistry (RSC)
Date: 2023
DOI: 10.1039/D3CP00903C
Abstract: Binding of F-diglyme and OH-diglyme derivatives could be effectively used to tune the co-intercalation of Na into graphite.
Response theory for confined systems
Publisher: AIP Publishing
Date: 21-08-2012
DOI: 10.1063/1.4746121
Abstract: In this work, we use the transient time correlation function (TTCF) method to evaluate the response of a fluid confined in a nanopore and subjected to shear. The shear is induced by the movement of the boundaries in opposite directions and is made of moving atoms. The viscous heat generated inside the pore is removed by a thermostat applied exclusively to the atomic walls, so as to leave the dynamics of the fluid purely Newtonian. To establish a link with nonlinear response theory and apply the TTCF formalism, dissipation has to be generated inside the system. This dissipation is then time correlated with a phase variable of interest (e.g., pressure) to obtain its response. Until recently, TTCF has been applied to homogeneous fluids whose equations of motion were coupled to a mechanical field and a thermostat. In our system dissipation is generated by a boundary condition rather than a mechanical field, and we show how to apply TTCF to these realistic confined systems, comparing the shear stress response so obtained with that of homogeneous systems at equivalent state points.
A b i n i t i o variational calculat
Publisher: AIP Publishing
Date: 15-07-1991
DOI: 10.1063/1.461140
Abstract: A rovibrational Hamiltonian has been derived in terms of rectilinear displacement coordinates which is based on the Watson Hamiltonian. Moreover, it is a generalization of the Carney and Porter analysis for D3h triatomic systems [J. Chem. Phys. 65, 3547 (1976)] and Carney et al. analysis for C2v triatomic systems [J. Chem. Phys. 66, 3724 (1977)]. It is therefore the most general form of the Watson Hamiltonian which is applicable to a bent triatomic system. Ab initio variational calculations using this Hamiltonian are presented for vibrational properties of Li+3, Li2Na+, LiNa+2, and KLiNa+.
Ab initiocalculation of the thermal conductivity of neon in the liquid and hypercritical state over a wide pressure range
Publisher: Informa UK Limited
Date: 10-08-1992
On the entropy of relaxing deterministic systems
Publisher: AIP Publishing
Date: 18-11-2011
DOI: 10.1063/1.3660203
Abstract: In this paper, we re-visit Gibbs’ second (unresolved) paradox, namely the constancy of the fine-grained Gibbs entropy for autonomous Hamiltonian systems. We compare and contrast the different roles played by dissipation and entropy both at equilibrium where dissipation is identically zero and away from equilibrium where entropy cannot be defined and seems unnecessary in any case. Away from equilibrium dissipation is a powerful quantity that can always be defined and that appears as the central argument of numerous exact theorems: the fluctuation, relaxation, and dissipation theorems and the newly derived Clausius inequality.
A computational study of carbon dioxide adsorption on solid boron
Publisher: Royal Society of Chemistry (RSC)
Date: 2014
DOI: 10.1039/C4CP00044G
Abstract: The study demonstrates these “electron deficient” boron solids can capture CO 2 on their basic sites due to Lewis acid–base interactions.
Equilibrium distribution functions: connection with microscopic dynamics
Publisher: Royal Society of Chemistry (RSC)
Date: 2022
DOI: 10.1039/D1CP05316G
Abstract: For a system at equilibrium the phase space density is time invariant. We determine what distribution, if any, is preserved by various dynamics.
Applying Bi-directional Jarzynski Methods to Quasi-equilibrium States
Publisher: CSIRO Publishing
Date: 2010
DOI: 10.1071/CH09458
Abstract: Measuring free energy differences between states is of fundamental importance to understanding and predicting the behaviour of thermodynamic systems. The Jarzynski equality provides a method for measuring free energy differences using non-equilibrium work paths and represents a major advance of modern thermodynamics. Recent work has extended the theory by using work paths in both directions between the states to improve the accuracy of the free energy measurement. It has also been shown that the Jarzynski equality can be adapted to measure the free energy of quasi-equilibrium systems such as glasses. Here we combine these advances to accurately measure the free energy difference between a glassy state and equilibrium using bi-directional methods. For this system however, the result is not as accurate as that achieved using the work evaluated in a single direction.
Potassium-Ion Storage in Cellulose-Derived Hard Carbon: The Role of Functional Groups
Publisher: Wiley
Date: 08-07-2020
Constant Potential and Constrained Charge Ensembles for Simulations of Conductive Electrodes
Publisher: American Chemical Society (ACS)
Date: 14-04-2023
Ensemble dependence of the transient fluctuation theorem
Publisher: AIP Publishing
Date: 09-2000
DOI: 10.1063/1.1287424
Abstract: The fluctuation theorem gives an analytical expression for the probability of observing second law violating dynamical fluctuations in nonequilibrium systems. At equilibrium, statistical mechanical fluctuations are known to be ensemble dependent. In this paper we generalize the transient and steady-state fluctuation theorems to various nonequilibrium dynamical ensembles. The transient and steady-state fluctuation theorem for an isokinetic ensemble of isokinetic trajectories is tested using nonequilibrium molecular dynamics simulations of shear flow.
The glass transition and the Jarzynski equality
Publisher: AIP Publishing
Date: 02-10-2008
DOI: 10.1063/1.2982172
Abstract: A simple model featuring a double well potential is used to represent a liquid that is quenched from an ergodic state into a history-dependent glassy state. Issues surrounding the application of the Jarzynski equality to glass formation are investigated. We demonstrate that the Jarzynski equality gives the free energy difference between the initial state and the state we would obtain if the glass relaxed to true thermodynamic equilibrium. We derive new variations of the Jarzynski equality which are relevant to the history-dependent glassy state rather than the underlying equilibrium state. It is shown how to compute the free energy differences for the nonequilibrium history-dependent glassy state such that it remains consistent with the standard expression for the entropy and with the second law inequality.
Ion-Responsive 19F MRI Contrast Agents for the Detection of Cancer Cells
Publisher: American Chemical Society (ACS)
Date: 12-05-2016
Unlocking the potential of commercial carbon nanofibers as free-standing positive electrodes for flexible aluminum ion batteries
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C9TA04085D
Abstract: Cleaved commercial carbon nanofibers as novel free-standing positive electrodes for high-performance flexible aluminum ion batteries.
Soil fungi remain active and invest in storage compounds during drought independent of future climate conditions
Publisher: Cold Spring Harbor Laboratory
Date: 23-10-2023
Strain rate dependent properties of a simple fluid
Publisher: Informa UK Limited
Date: 10-10-1998
Independence of the transient fluctuation theorem to thermostatting details
Publisher: American Physical Society (APS)
Date: 06-12-2004
Steady states, invariant measures, and response theory
Publisher: American Physical Society (APS)
Date: 12-1995
A fitting program for potential energy surfaces of bent triatomic molecules
Publisher: Elsevier BV
Date: 1992
SVD Analysis in Fitting Property Surfaces
Publisher: Wiley
Date: 08-1992
Assessing strategies for wheat cropping in the monsoonal climate of the Pampas using the CERES-Wheat simulation model
Publisher: Elsevier BV
Date: 08-1995
Multi-Pattern Data Mining and Recognition of Primary Electric Appliances from Single Non-Intrusive Load Monitoring Data
Publisher: MDPI AG
Date: 14-03-2019
DOI: 10.3390/EN12060992
Abstract: The electric power industry is an essential part of the energy industry as it strengthens the monitoring and control management of household electricity for the construction of an economic power system. In this paper, a non-intrusive affinity propagation (AP) clustering algorithm is improved according to the factor graph model and the belief propagation theory. The energy data of non-intrusive monitoring consists of the actual energy consumption data of each electronic appliance. The experimental results show that this improved algorithm identifies the basic and combined class of home appliances. According to the possibility of conversion between different classes, the combination of classes is broken down into different basic classes. This method provides the basis for power management companies to allocate electricity scientifically and rationally.
Kinetic energy conserving integrators for Gaussian thermostatted SLLOD
Publisher: AIP Publishing
Date: 07-1999
DOI: 10.1063/1.479358
Abstract: A new integration scheme is developed for nonequilibrium molecular dynamics simulations where the temperature is constrained by a Gaussian thermostat. The utility of the scheme is demonstrated by its application to the SLLOD algorithm which is the standard nonequilibrium molecular dynamics algorithm for studying shear flow. Unlike conventional integrators, the new integrators are constructed using operator-splitting techniques to ensure stability and that little or no drift in the kinetic energy occurs. Moreover, they require minimum computer memory and are straightforward to program. Numerical experiments show that the efficiency and stability of the new integrators compare favorably with conventional integrators such as the Runge–Kutta and Gear predictor–corrector methods.
The Fluctuation Theorem and Dissipation Theorem for Poiseuille Flow
Publisher: IOP Publishing
Date: 05-2011
Using Template Matching to Detect Hidden Fluid Release Episodes Beneath Crater Lakes in Ruapehu, Copahue, and Kawah Ijen Volcanoes
Publisher: American Geophysical Union (AGU)
Date: 10-2023
DOI: 10.1029/2023JB026729
The Fluctuation Theorem
Publisher: Informa UK Limited
Date: 11-2002
Equilibrium microstates which generate second law violating steady states
Publisher: American Physical Society (APS)
Date: 08-1994
Sieving of H2 and D2 through end-to-end nanotubes
Publisher: IOP Publishing
Date: 10-2014
Doping Effects on the Performance of Paired Metal Catalysts for the Hydrogen Evolution Reaction
Publisher: American Chemical Society (ACS)
Date: 26-03-2019
Abstract: Metal heteroatoms dispersed in nitrogen-doped graphene display promising catalytic activity for fuel cell reactions such as the hydrogen evolution reaction (HER). Here we explore the effects of the dopant concentration on the synergistic catalytic behavior of a paired metal atom active site comprising Co and Pt atoms that have been shown to be particularly active catalysts in these materials. The metals are coordinated to six atoms in a vacancy of N-doped graphene. We find that the HER activity is enhanced with increasing N concentration, where the free energy of hydrogen atom adsorption ranges from 0.23 to -0.42 eV as the doping changes from a single N atom doped in the pore to fully doped coordination sites. The results indicate that the effect of N is to make the metal atoms more active toward H adsorption, presenting a means through which transition metals can be modified to make more effective and sustainable fuel cell catalysts.
Coordination of Atomic Co–Pt Coupling Species at Carbon Defects as Active Sites for Oxygen Reduction Reaction
Publisher: American Chemical Society (ACS)
Date: 07-08-2018
DOI: 10.1021/JACS.8B04647
Abstract: Platinum (Pt) is the state-of-the-art catalyst for oxygen reduction reaction (ORR), but its high cost and scarcity limit its large-scale use. However, if the usage of Pt reduces to a sufficiently low level, this critical barrier may be overcome. Atomically dispersed metal catalysts with high activity and high atom efficiency have the possibility to achieve this goal. Herein, we report a locally distributed atomic Pt-Co nitrogen-carbon-based catalyst (denoted as A-CoPt-NC) with high activity and robust durability for ORR (267 times higher than commercial Pt/C in mass activity). The A-CoPt-NC shows a high selectivity for the 4e
Biphenylene and Phagraphene as Lithium Ion Battery Anode Materials
Publisher: American Chemical Society (ACS)
Date: 08-06-2017
Abstract: We present results of density functional theory calculations on the lithium (Li) ion storage capacity of biphenylene (BP) membrane and phagraphene (PhG) which are two-dimensional defected-graphene-like membranes. Both membranes show a larger capacity than graphene, Li
Water structure and transport in zeolites with pores in one or three dimensions from molecular dynamics simulations
Publisher: American Chemical Society (ACS)
Date: 03-01-2017
Electric field gradients are highly pair-additive
Publisher: Elsevier BV
Date: 09-2001
Computational Evaluation of Lithium-Functionalized Carbon Nitride (g-C6N8) Monolayer as an Efficient Hydrogen Storage Material
Publisher: American Chemical Society (ACS)
Date: 11-2016
Molecular Dynamics and NMR Parameter Calculations
Publisher: Wiley
Date: 25-05-2004
Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries
Publisher: Wiley
Date: 13-04-2022
Abstract: The development of cost‐effective and long‐life rechargeable aluminium ion batteries (AIBs) shows promising prospects for sustainable energy storage applications. Here, we report a heteroatom π‐conjugated polymer featuring synergistic C=O and C=N active centres as a new cathode material in AIBs using a low‐cost AlCl 3 /urea electrolyte. Density functional theory (DFT) calculations reveal the fused C=N sites in the polymer not only benefit good π‐conjugation but also enhance the redox reactivity of C=O sites, which enables the polymer to accommodate four AlCl 2 (urea) 2 + per repeating unit. By integrating the polymer with carbon nanotubes, the hybrid cathode exhibits a high discharge capacity and a long cycle life (295 mAh g −1 at 0.1 A g −1 and 85 mAh g −1 at 1 A g −1 over 4000 cycles). The achieved specific energy density of 413 Wh kg −1 outperforms most Al–organic batteries reported to date. The synergistic redox‐active sites strategy sheds light on the rational design of organic electrode materials.
Contribution of the stochastic forces to the fluctuation theorem
Publisher: American Physical Society (APS)
Date: 04-04-2012
Capacitance-enhanced sodium-ion storage in nitrogen-rich hard carbon
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7TA06754B
Abstract: Nitrogen-rich hard carbon with enhanced capacitive storage for room temperature sodium-ion battery is investigated. The presence of nitrogen allows stronger sodium ion interaction to realize high-performance batteries with a specific capacity of ∼204 mA h g −1 after 1000 cycles at 1 A g −1 current density.
Thermoresponsive Supramolecular Assemblies from Dendronized Amphiphiles To Form Fluorescent Spheres with Tunable Chirality
Publisher: American Chemical Society (ACS)
Date: 06-12-2021
Abstract: Balance between self-association of structural units and self-repulsion from crowding-induced steric hindrance accounts for the supramolecular assembly of the hiphilic entities to form ordered structures, and solvation provides a toolbox to conveniently modulate the assemblies through differential interactions to various structural units. Here we report solvation-modulated supramolecular chiral assembly in aqueous solutions of hiphilic dendronized tetraphenylethylenes (TPEs) with three-folded dendritic oligoethylene glycols (OEGs) through dipeptide Ala-Gly linkage. These dendronized hiphiles can form supramolecular spheres with enhanced supramolecular chirality, which is tunable and dependent on solvation. These nanosized spherical aggregates exhibit thermoresponsive behavior, and their cloud point temperatures are dependent on mixed solvent of water and THF. The phase transition temperatures increase with water fractions due to water-driven shifting of OEG moieties from interiors of the aggregates to their peripheries. Furthermore, the thermally induced dehydration and collapse of OEG moieties mediate the reversible aggregation and deaggregation between the spheres, imparting tunable aggregation-induced fluorescent emission (AIE) and supramolecular chirality. Both experimental results and molecular dynamic simulations have highlighted that reversible chirality transformations of the hiphilic dendronized assemblies mediated by solvation through change solvent quality or thermally dehydration are dependent on the balance between interactions of OEG dendrons with TPE moieties and with the solvent molecules.
Design of two-dimensional carbon-nitride structures by tuning the nitrogen concentration
Publisher: Springer Science and Business Media LLC
Date: 21-08-2020
DOI: 10.1038/S41524-020-00393-5
Abstract: Nitrogen-doped graphene (NG) has attracted increasing attention because its properties are significantly different to pristine graphene, making it useful for various applications in physics, chemistry, biology, and materials science. However, the NGs that can currently be fabricated using most experimental methods always have low N concentrations and a mixture of N dopants, which limits the desirable physical and chemical properties. In this work, first principles calculations combined with the local particle-swarm optimization algorithm method were applied to explore possible stable structures of 2D carbon nitrides (C 1− x N x ) with various C/N ratios. It is predicted that C 1− x N x structures with low N-doping concentration contain both graphitic and pyridinic N based on their calculated formation energies, which explains the experimentally observed coexistence of graphitic and pyridinic N in NG. However, pyridinic N is predominant in C 1− x N x when the N concentration is above 0.25. In addition, C 1− x N x structures with low N-doping concentration were found to have considerably lower formation energies than those with a high N concentration, which means synthesized NGs with low N-doping concentration are favorable. Moreover, we found the restrictions of mixed doping and low N concentration can be circumvented by using different C and N feedstocks, and by growing NG at lower temperatures.
Thermodynamical and structural properties of neon in the liquid and supercritical states obtained from ab initio calculations and molecular dynamics simulations
Publisher: AIP Publishing
Date: 12-1993
DOI: 10.1063/1.465530
Abstract: Thermodynamical and structural properties including the equation of state, the second virial coefficient, the enthalpy and internal energy, the molar heat capacity, the speed of sound, the thermal expansion and pressure coefficients, the compressibility, and the pair distribution function are calculated in an ab initio approach for supercritical and liquid neon. The neon dimer potential energy curve has been obtained previously from ab initio calculations and is applied in classical molecular dynamics simulations. Care was taken to eliminate all possible errors thus reducing the remaining error in the supercritical state at higher temperatures to two sources, namely, the inaccuracies in the quantum chemical potential curve and the two particle approximation in the simulation. At lower temperatures, there is in addition an error due to the classical simulation. The calculated properties will be used as benchmarks in future work to investigate the influence of an improved potential curve and of an inclusion of the three particle potential in the simulation.
A Derivation of the Gibbs Equation and the Determination of Change in Gibbs Entropy from Calorimetry
Publisher: CSIRO Publishing
Date: 2016
DOI: 10.1071/CH16447
Abstract: In this paper, we give a succinct derivation of the fundamental equation of classical equilibrium thermodynamics, namely the Gibbs equation. This derivation builds on our equilibrium relaxation theorem for systems in contact with a heat reservoir. We reinforce the comments made over a century ago, pointing out that Clausius’ strict inequality for a system of interest is within Clausius’ set of definitions, logically undefined. Using a specific definition of temperature that we have recently introduced and which is valid for both reversible and irreversible processes, we can define a property that we call the change in calorimetric entropy for these processes. We then demonstrate the instantaneous equivalence of the change in calorimetric entropy, which is defined using heat transfer and our definition of temperature, and the change in Gibbs entropy, which is defined in terms of the full N-particle phase space distribution function. The result shows that the change in Gibbs entropy can be expressed in terms of physical quantities.
Local Fluctuation Theorem for Large Systems
Publisher: American Physical Society (APS)
Date: 28-06-2013
The Steady State Fluctuation Relation for the Dissipation Function
Publisher: Springer Science and Business Media LLC
Date: 07-08-2007
Free Energy Calculations with Reduced Potential Cutoff Radii
Publisher: American Chemical Society (ACS)
Date: 19-03-2013
DOI: 10.1021/CT300953U
Abstract: The Jarzynski Equality, the Crooks Fluctuation Theorem, and the Maximum Likelihood Estimator use a nonequilibrium approach for the determination of free energy differences due to a change in the state of a system. Here, this approach is used in combination with a novel transformation algorithm to increase computational efficiency in simulations with interacting particles, without losing accuracy. The algorithm is shown to work well for a Lennard-Jones fluid undergoing a change in density over three very different density ranges, and for the systems considered the algorithm demonstrates computational savings of up to approximately 90%. The results obtained directly from the Jarzynski Equality and from the Maximum Likelihood Estimator are also compared.
Fluctuations Relations for Nonequilibrium Systems
Publisher: CSIRO Publishing
Date: 2004
DOI: 10.1071/CH04115
Abstract: Fluctuation relations have been developed over the past decade, which describe the statistical fluctuations in time-averaged properties of many-particle, nonequilibrium systems such as fluids. The fluctuation theorems show how thermodynamic irreversibility emerges from the time-reversible dynamics of the constituent molecules, and are thus of fundamental importance. The relationships also make quantitative predictions on fluctuations in small systems that are monitored over short periods, and these have been verified numerically and experimentally. Fluctuation theorems are thus anticipated to play an important role in the design of nanotechnological devices and understanding of biological processes. These relationships and their importance are summarized.
Semiclathrate hydrates of methane + tetraalkylammonium hydroxides
Publisher: Elsevier BV
Date: 09-2017
Symplectic properties of algorithms and simulation methods
Publisher: Elsevier BV
Date: 06-1997
Machine learning a time-local fluctuation theorem for nonequilibrium steady states
Publisher: Oxford University Press (OUP)
Date: 08-2023
DOI: 10.1093/PTEP/PTAD102
Abstract: Fluctuation theorems (FTs) quantify the thermodynamic reversibility of a system, and for deterministic systems they are defined in terms of the dissipation function. However, in a nonequilibrium steady state of deterministic dynamics, the phase space distribution is unknown, making the dissipation function difficult to evaluate without extra information. As such, steady state FTs for deterministic systems to date have required either that the trajectory segment of interest is relatively long, or that information is available about the entire trajectory surrounding that segment. In this work, it is shown that a simple machine learning model trained to predict whether a given steady state trajectory segment is being played forward or backward in time calculates a function which satisfies an FT and relies solely on information within the segment of interest. The FT is satisfied even for very short trajectory segments where the approximate relation derived from theory breaks down, for systems far from equilibrium, and for various nonequilibrium dynamics. It is further demonstrated that any function which is a well-calibrated predictor of time’s arrow must satisfy an FT, and that a local FT can be derived which depends only on local dissipation and its correlations with the surrounding nonlocal dissipation.
Variational calculations of rotationally resolved infrared properties of Li2Na+, LiNa2+ and KLiNa+
Publisher: Elsevier BV
Date: 10-1992
Ab initio calculation of the second virial coefficient of neon and the potential energy curve of Ne2
Publisher: Elsevier BV
Date: 10-1991
Lithium storage on graphdiyne predicted by DFT calculations
Publisher: American Chemical Society (ACS)
Date: 05-12-2012
DOI: 10.1021/JP309638Z
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