ORCID Profile
0000-0002-5282-7945
Current Organisations
University of Melbourne
,
Monash University
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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)
Nanotechnology | Materials Engineering | Membrane and Separation Technologies | Nanomaterials | Functional Materials | Metals and Alloy Materials | Waste management reduction reuse and recycling | Physical Chemistry of Materials | Macromolecular and Materials Chemistry | Synthesis of Materials | Structural Engineering | Theory and Design of Materials | Electrochemistry | Nanomaterials | Nanotechnology | Functional materials | Nanomanufacturing | Chemical and thermal processes in energy and combustion | Physical chemistry not elsewhere classified | Chemical engineering | Theoretical and Computational Chemistry not elsewhere classified | Physical Chemistry not elsewhere classified | Manufacturing Processes and Technologies (excl. Textiles) | Polymers and Plastics | Solid Mechanics | Mechanical Engineering | Numerical Modelling and Mechanical Characterisation | Powder and particle technology
ANZSRC Socio-Economic Objective (SEO)
Expanding Knowledge in Engineering | Manufacturing not elsewhere classified | Energy Storage (excl. Hydrogen) | Structural glass and glass products | Metals (composites, coatings, bonding, etc.) | Primary Mining and Extraction of Mineral Resources not elsewhere classified | Water Services and Utilities | Fabricated Metal Products not elsewhere classified | Cement and concrete materials | Expanding Knowledge in the Chemical Sciences | Semi-Finished Metal Products | Structural Metal Products |
Related Links
Publications
Hydrophilic nanowire modified polymer ultrafiltration membranes with high water flux.
Publisher: American Chemical Society (ACS)
Date: 22-10-2014
DOI: 10.1021/AM505157W
Abstract: Germanate nanowires/nanorods with different lengths were synthesized and used as additives for the fabrication of polymer composite membranes for high-flux water filtration. We for the first time demonstrated that at a small nanowire/nanorod loading (e.g., <0.5 wt % on the basis of poly(ether sulfone)), the length of germinate nanowires was a key parameter in determining their migration and diffusion in the polymer solution, and thus affecting polymer precipitation in the membrane formation process. In particular, short Ca2Ge7O16 nanowires with an average length of 138.7 nm and an average diameter of 12.7 nm, and Zn2GeO4 nanorods with an average length of 400 nm and an average diameter of 18.7 nm quickly diffused out of the membrane, leading to a higher pore density on the active layer in comparison with the pristine membranes. The addition of short Ca2Ge7O16 nanowires resulted in greater pore sizes than the addition of Zn2GeO4 nanorods because the out-diffusion of the former was faster than that of the latter. In contrast, the addition of long Ca2Ge7O16 nanowires with lengths of several tens to hundreds of micrometers and an average of 27.3 nm was not effective in promoting the pore formation because of partial embedment of nanowires. Poly(ether sulfone) composite membranes prepared by adding a small amount of Zn2GeO4 nanorods exhibited dramatically enhanced water permeation without losing rejection property. For ex le, the poly(ether sulfone) (PES) composite membrane prepared with 0.3 wt % Zn2GeO4 nanorods exhibited the highest flux, 1294.5 LMH, which was 3.5 times of the pristine (PES) membrane (384.2 LMH). Our work provides a new strategy for developing high-performance ultrafiltration membranes for practical industrial filtration applications.
Oriented two-dimensional zeolitic imidazolate framework-L membranes and their gas permeation properties
Publisher: Royal Society of Chemistry (RSC)
Date: 2015
DOI: 10.1039/C5TA03707G
Abstract: b - and c -oriented ZIF- L membranes were synthesized by controlling ZIF- L orientational growth, and they showed orientation-dependent gas permeation properties.
Construction of angstrom-scale ion channels with versatile pore configurations and sizes by metal-organic frameworks
Publisher: Springer Science and Business Media LLC
Date: 18-01-2023
DOI: 10.1038/S41467-023-35970-X
Abstract: Controllable fabrication of angstrom-size channels has been long desired to mimic biological ion channels for the fundamental study of ion transport. Here we report a strategy for fabricating angstrom-scale ion channels with one-dimensional (1D) to three-dimensional (3D) pore structures by the growth of metal-organic frameworks (MOFs) into nanochannels. The 1D MIL-53 channels of flexible pore sizes around 5.2 × 8.9 Å can transport cations rapidly, with one to two orders of magnitude higher conductivities and mobilities than MOF channels of hybrid pore configurations and sizes, including Al-TCPP with 1D ~8 Å channels connected by 2D ~6 Å interlayers, and 3D UiO-66 channels of ~6 Å windows and 9 − 12 Å cavities. Furthermore, the 3D MOF channels exhibit better ion sieving properties than those of 1D and 2D MOF channels. Theoretical simulations reveal that ion transport through 2D and 3D MOF channels should undergo multiple dehydration-rehydration processes, resulting in higher energy barriers than pure 1D channels. These findings offer a platform for studying ion transport properties at angstrom-scale confinement and provide guidelines for improving the efficiency of ionic separations and nanofluidics.
Density Functional Theory Computational Study of Alkali Cation-Exchanged Sodalite-like Zeolitelike Metal-Organic Framework for CO2 , N2 , and CH4 Adsorption
Publisher: American Chemical Society (ACS)
Date: 25-11-2015
Computational Design of Functionally Graded Materials from Sintered Powders
Publisher: Springer Science and Business Media LLC
Date: 25-09-2209
Adsorption of CO2 , N2 , and CH4 in Cs-exchanged chabazite: A combination of van der Waals density functional theory calculations and experiment study
Publisher: AIP Publishing
Date: 27-02-2014
DOI: 10.1063/1.4866455
Abstract: The crucial role of dispersion force in correctly describing the adsorption of some typical small-size gas molecules (e.g., CO2, N2, and CH4) in ion-exchanged chabazites has been investigated at different levels of theory, including the standard density functional theory calculation using the Perdew, Burke, and Ernzerhof (PBE) exchange-correlation functional and van der Waals density functional theory (vdWDFT) calculations using different exchange-correlation models – vdW_DF2, optB86b, optB88, and optPBE. Our results show that the usage of different vdWDFT functionals does not significantly change the adsorption configuration or the profile of static charge rearrangement of the gas–chabazite complexes, in comparison with the results obtained using the PBE. The calculated values of adsorption enthalpy using different functionals are compared with our experimental results. We conclude that the incorporation of dispersion interaction is imperative to correctly predict the trend of adsorption enthalpy values, in terms of different gas molecules and Cs+ cation densities in the adsorbents, even though the absolute values of adsorption enthalpy are overestimated by approximate 10 kJ/mol compared with experiments.
Lead-free molecular ferroelectric [N,N-dimethylimidazole]3Bi2I9 with narrow bandgap
Publisher: Elsevier BV
Date: 08-2020
Cation ordering induced polarization enhancement forPbTiO 3 −
Publisher:
American Physical Society (APS)
Date:
17-02-2015
Publisher: American Physical Society (APS)
Date: 17-02-2015
Graphite flake self-retraction response based on potential seeking
Publisher: Springer Science and Business Media LLC
Date: 09-03-2012
Excess van der Waals interaction energy of a multiwalled carbon nanotube with an extruded core and the induced core oscillation
Publisher: American Physical Society (APS)
Date: 29-05-2002
Potassium chabazite: A potential nanocontainer for gas encapsulation
Publisher: American Chemical Society (ACS)
Date: 30-11-2010
DOI: 10.1021/JP107456W
Mnemonic convergence in the human hippocampus
Publisher: Springer Science and Business Media LLC
Date: 21-06-2016
DOI: 10.1038/NCOMMS11991
Abstract: The ability to form associations between a multitude of events is the hallmark of episodic memory. Computational models have espoused the importance of the hippoc us as convergence zone, binding different aspects of an episode into a coherent representation, by integrating information from multiple brain regions. However, evidence for this long-held hypothesis is limited, since previous work has largely focused on representational and network properties of the hippoc us in isolation. Here we identify the hippoc us as mnemonic convergence zone, using a combination of multivariate pattern and graph-theoretical network analyses of functional magnetic resonance imaging data from humans performing an associative memory task. We observe overlap of conjunctive coding and hub-like network attributes in the hippoc us. These results provide evidence for mnemonic convergence in the hippoc us, underlying the integration of distributed information into episodic memory representations.
Periodic Segregation of Solute Atoms in Fully Coherent Twin Boundaries
Publisher: American Association for the Advancement of Science (AAAS)
Date: 24-05-2013
Abstract: The practical strength of a material (rather than its theoretical strength) is influenced by the presence of defects between crystalline domains and the inclusion of impurities. In some cases, synergistic effects may arise where the impurity atoms segregate to the domain boundaries, although kinetic barriers may limit the extent to which the impurity atoms can order. Nie et al. (p. 957 ) show the segregation of oversized and undersized solute atoms at coherent twin boundaries in a magnesium alloy. The minimization of strain energy drives the differently sized impurities to different twin boundaries, strengthening the material.
Tuning the oscillation of nested carbon nanotubes by insertion of an additional inner tube
Publisher: AIP Publishing
Date: 02-12-2013
DOI: 10.1063/1.4834577
Abstract: Different mechanisms of nano-oscillators with telescopic oscillations have attracted lots of attention due to the possible generation of GHz frequencies. In particular, nested carbon nanotubes are of special interest for which different mechanisms have been examined. In this paper, we will show that insertion of an additional inner tube into a conventional double walled carbon nanotube (DWCNT) oscillator not only can increase the oscillatory frequency considerably but also provides a wide range of system parameters for tuning the oscillatory behavior as well as its frequency. The insertion of an additional tube results in a number of different vdW force profiles (which only depend on the length ratios of the three tubes). Being subject to these different vdW force profiles and trigged with different initial velocity, an oscillating tube can exhibit various types of motions. We use a phase ision diagram to discriminate the system parameters according to the different types of motions. Accordingly, a comprehensive study of the oscillatory frequency is also carried out. To perceive an insight into the effectiveness of insertion, a comparison is also made with the counterpart DWCNT oscillator. It is observed that this new mechanism offers a number of new possibilities in designing and characterizing a carbon nanotube based oscillator.
Effects of vacancies on interwall spacings of multi-walled carbon nanotubes
Publisher: Zhejiang University Press
Date: 10-2010
Fast and selective fluoride ion conduction in sub-1-nanometer metal-organic framework channels
Publisher: Springer Science and Business Media LLC
Date: 11-06-2019
DOI: 10.1038/S41467-019-10420-9
Abstract: Biological fluoride ion channels are sub-1-nanometer protein pores with ultrahigh F − conductivity and selectivity over other halogen ions. Developing synthetic F − channels with biological-level selectivity is highly desirable for ion separations such as water defluoridation, but it remains a great challenge. Here we report synthetic F − channels fabricated from zirconium-based metal-organic frameworks (MOFs), UiO-66-X (X = H, NH 2 , and N + (CH 3 ) 3 ). These MOFs are comprised of nanometer-sized cavities connected by sub-1-nanometer-sized windows and have specific F − binding sites along the channels, sharing some features of biological F − channels. UiO-66-X channels consistently show ultrahigh F − conductivity up to ~10 S m −1 , and ultrahigh F − /Cl − selectivity, from ~13 to ~240. Molecular dynamics simulations reveal that the ultrahigh F − conductivity and selectivity can be ascribed mainly to the high F − concentration in the UiO-66 channels, arising from specific interactions between F − ions and F − binding sites in the MOF channels.
A simulation study of the shape of β′ precipitates in Mg-Y and Mg-Gd alloys
Publisher: Elsevier BV
Date: 2013
Quadrupling the stored charge by extending the accessible density of states
Publisher: Elsevier BV
Date: 09-2022
Ferromagnetism of 1T′-MoS2 Nanoribbons Stabilized by Edge Reconstruction and Its Periodic Variation on Nanoribbons Width
Publisher: American Chemical Society (ACS)
Date: 09-11-2018
DOI: 10.1021/JACS.8B09247
Abstract: Nanoribbons (NRs) of two-dimensional (2D) materials have attracted intensive research interests because of exotic physical properties at edges as well as tunable properties via width control. In this paper, using density functional theory (DFT) calculations, we discover sensitive dependence of magnetic properties of 1T'-MoS
Tuning capacitance of graphene films via a robust routine of adjusting their hierarchical structures
Publisher: Elsevier BV
Date: 03-2019
Fundamentals, Applications, and Perspectives of Liquid Metals in Catalysis: An Overview of Molecular Simulations
Publisher: American Chemical Society (ACS)
Date: 05-10-2023
Influence of electric field on SERS: Frequency effects, intensity changes, and susceptible bonds
Publisher: American Chemical Society (ACS)
Date: 12-2012
DOI: 10.1021/JA208893Q
Abstract: The fundamental mechanism proposed to explain surface-enhanced Raman scattering (SERS) relies on electromagnetic field enhancement at optical frequencies. In this work, we demonstrate the use of microfabricated, silver nanotextured electrode pairs to study, in situ, the influence of low frequency (5 mHz to 1 kHz) oscillating electric fields on the SERS spectra of thiophenol. This applied electric field is shown to affect SERS peak intensities and influence specific vibrational modes of the analyte. The applied electric field perturbs the polar analyte, thereby altering the scattering cross section. Peaks related to the sulfurous bond which binds the molecule to the silver nanotexture exhibit strong and distinguishable responses to the applied field, due to varying bending and stretching mechanics. Density functional theory simulations are used to qualitatively verify the experimental observations. Our experimental and simulation results demonstrate that the SERS spectral changes relate to electric field induced molecular reorientation, with dependence on applied field strength and frequency. This demonstration creates new opportunities for external dynamic tuning and multivariate control of SERS measurements.
Brownian motion-induced water slip inside carbon nanotubes
Publisher: Springer Science and Business Media LLC
Date: 24-08-2013
Van der Waals force-induced intralayer ferroelectric-to-antiferroelectric transition via interlayer sliding in bilayer group-IV monochalcogenides
Publisher: Springer Science and Business Media LLC
Date: 22-03-2022
DOI: 10.1038/S41524-022-00724-8
Abstract: Two-dimensional materials with ferroelectric properties break the size effect of conventional ferroelectric materials and unlock unprecedented potentials of ferroelectric-related application at small length scales. Using first-principles calculations, a sliding-induced ferroelectric-to-antiferroelectric behavior in bilayer group-IV monochalcogenides ( MX , with M = Ge, Sn and X = S, Se) is discovered. Upon this mechanism, the top layer exhibits a reversible intralayer ferroelectric switching, leading to a reversible transition between the ferroelectric and antiferroelectric states in the bilayer MX s. Further results show that the interlayer van der Waals interaction, which is usually considered to be weak, can actually generate an in-plane lattice distortion and thus cause the breaking/forming of intralayer covalent bonds in the top layer, leading to the observed anomalous phenomenon. This unique property has advantages for energy harvesting over existing piezoelectric and triboelectric nanogenerators. The interlayer sliding-induced big polarization change (40 μ C cm −2 ) and ultrahigh polarization changing rate generate an open-circuit voltage two orders of magnitude higher than that of MoS 2 -based nanogenerators. The theoretical prediction of power output for this bilayer MX s at a moderate sliding speed 1 m s −1 is four orders of magnitude higher than the MoS 2 nanogenerator, indicating great potentials in energy harvesting applications.
Enhanced lithium adsorption and diffusion on silicene nanoribbons
Publisher: Royal Society of Chemistry (RSC)
Date: 2013
DOI: 10.1039/C3RA43326A
Ion transport in complex layered graphene-based membranes with tuneable interlayer spacing
Publisher: American Association for the Advancement of Science (AAAS)
Date: 05-02-2016
Abstract: A combination of experiments and simulations unveils unusual nanoconfined ion transport in layered graphene membranes.
Thermodynamic theory of epitaxial alloys: first-principles mixed-basis cluster expansion of (In, Ga)N alloy film
Publisher: IOP Publishing
Date: 29-06-2009
DOI: 10.1088/0953-8984/21/29/295402
Abstract: Epitaxial growth of semiconductor alloys onto a fixed substrate has become the method of choice to make high quality crystals. In the coherent epitaxial growth, the lattice mismatch between the alloy film and the substrate induces a particular form of strain, adding a strain energy term into the free energy of the alloy system. Such epitaxial strain energy can alter the thermodynamics of the alloy, leading to a different phase diagram and different atomic microstructures. In this paper, we present a general-purpose mixed-basis cluster expansion method to describe the thermodynamics of an epitaxial alloy, where the formation energy of a structure is expressed in terms of pair and many-body interactions. With a finite number of first-principles calculation inputs, our method can predict the energies of various atomic structures with an accuracy comparable to that of first-principles calculations themselves. Epitaxial (In, Ga)N zinc-blende alloy grown on GaN(001) substrate is taken as an ex le to demonstrate the details of the method. Two (210) superlattice structures, (InN)(2)/(GaN)(2) (at x = 0.50) and (InN)(4)/(GaN)(1) (at x = 0.80), are identified as the ground state structures, in contrast to the phase-separation behavior of the bulk alloy.
Influence of Parameters of Cold Isostatic Pressing on TiO(2) Films for Flexible Dye-Sensitized Solar Cells
Publisher: Hindawi Limited
Date: 2011
DOI: 10.1155/2011/410352
Abstract: Cold Isostatic Pressing (CIP) is used to make TiO 2 working electrodes for flexible dye-sensitized solar cells (DSCs). Different CIP processes, varying pressures from 50 MPa to 200 MPa and holding time 1 s up to 600 s, are performed to study the effect of CIP on the resistivity of TiO 2 electrode thin films and the power conversion efficiency (PCE) of DSCs. The results show that the CIP process has significantly improved the PCE of DSC devices. Electrochemical impedance spectroscopy (EIS) analysis indicates a clear correlation between the PCE enhancement and the resistivity reduction in TiO 2 thin films after various CIP processes. Porosity reduction and localized joints formed between some TiO 2 nanoparticles due to the friction heat in the CIP process are believed to be responsible for the resistivity reduction of the TiO 2 working electrode thin films.
Computational Efficient Modeling of Sintering in Multi-component Alloys for ICME Applications
Publisher: Springer Science and Business Media LLC
Date: 18-12-2020
The interfacial adhesion of contacting pairs in van der Waals materials
Publisher: Elsevier BV
Date: 10-2022
Edge stresses of non-stoichiometric edges in two-dimensional crystals
Publisher: AIP Publishing
Date: 18-06-2012
DOI: 10.1063/1.4729940
Abstract: The elastic properties of edges are among the most fundamental properties of finite two-dimensional (2D) crystals. Using a combination of the first-principles density functional theory calculations and a continuum elasticity model, we present an efficient technique to determine the edge stresses of non-stoichiometric orientations in multicomponent 2D crystals. Using BN and MoS2 as prototypical ex les of 2D binary monolayers with threefold in-plane symmetry, we unambiguously compute unique edge stresses of commonly observed non-stoichiometric edges. Our results show that the edge stresses for these structurally distinct orientations can differ significantly from the average values that have been typically reported to date.
Stripe/kink microstructures formed in mechanical peeling of highly orientated pyrolytic graphite
Publisher: AIP Publishing
Date: 17-05-2010
DOI: 10.1063/1.3422484
Abstract: Mechanical exfoliation is nowadays the primary method to produce isolated graphenes. A stripe/kink microstructure is observed in our graphite flakes produced by mechanical exfoliation of highly oriented pyrolytic graphite (HOPG). It composes a series of parallel stripes with width of about 100 microns separated by kinking microstructures (∼2 microns) in the graphite flake plane. The formation of such structure is attributed to the sliding between adjacent layers of the HOPG under the mechanical peeling. A theoretical model is presented to understand the persistence of such kinking structures in terms of the interlayer shear force locking effect.
Size Dependence of the Thin-Shell Model for Carbon Nanotubes
Publisher: American Physical Society (APS)
Date: 09-2005
Mechanical buckling induced periodic kinking/stripe microstructures in mechanically peeled graphite flakes from HOPG
Publisher: Springer Science and Business Media LLC
Date: 07-2015
Structure, energetics, and mechanical stability of Fe-Cu bcc alloys from first-principles calculations
Publisher: American Physical Society (APS)
Date: 26-10-2005
The Role of Nanowrinkles in Mass Transport across Graphene‐Based Membranes
Publisher: Wiley
Date: 25-06-2020
An ICME Framework for Design of Stainless Steel for Sintering
Publisher: Springer Science and Business Media LLC
Date: 23-07-2018
DOI: 10.1007/S40192-018-0115-X
Abstract: Recent progress in the development of integrated computational materials engineering (ICME) models offers new capabilities to deal with the challenge of designing multi-component alloys. In this study, a new type of computational method for efficient design of sintered stainless steel alloys, optimized for manufacturability (sintering) as well for performance, is presented. Development of the design method follows the materials systems approach that integrates processing, structure, and property relations during metal injection molding (MIM). It includes a multi-objective genetic algorithm (GA) to optimize alloy composition with the aim of improving the sintering as well as performance-related properties. To achieve this, the GA is coupled with computational thermodynamics and predictive analytical models. Thermodynamic simulations, based on the calculation of phase diagram CALPHAD method, are used to establish constraints through phase stability at equilibrium and calculate the diffusivity that determines the sintering behavior of the alloy. In addition, an advanced predictive model is used to determine solution strengthening. To demonstrate the capability of our method, a design exercise for austenitic stainless steel is presented. New alloys which are optimized for improved sinterability, yield strength, corrosion resistance, and cost are compared to 316L, a commercially available austenitic steel that is widely produced by MIM.
An unsolved mystery: The composition of bcc Cu alloy precipitates in bcc Fe and steels
Publisher: Elsevier BV
Date: 08-2007
Ferromagnetic and nonmagnetic 1T′ charge density wave states in transition metal dichalcogenides: Physical mechanisms and charge doping induced reversible transition
Publisher: American Physical Society (APS)
Date: 13-01-2022
Evaluation of support loss in micro-beam resonators: A revisit
Publisher: Elsevier BV
Date: 12-2017
Molecular dynamics simulations of the electric double layer capacitance of graphene electrodes in mono-valent aqueous electrolytes
Publisher: Springer Science and Business Media LLC
Date: 2016
Strain Relaxation of Monolayer WS2 on Plastic Substrate
Publisher: Wiley
Date: 26-10-2016
Effect of a rippling mode on resonances of carbon nanotubes
Publisher: American Physical Society (APS)
Date: 21-05-2001
An equivalent 1D nanochannel model to describe ion transport in multilayered graphene membranes
Publisher: Elsevier BV
Date: 04-2018
Mechanical properties of single-walled carbon nanotube bundles as bulk materials
Publisher: Elsevier BV
Date: 2005
Temperature-regulated guest admission and release in microporous materials
Publisher: Springer Science and Business Media LLC
Date: 09-06-2017
DOI: 10.1038/NCOMMS15777
Abstract: While it has long been known that some highly adsorbing microporous materials suddenly become inaccessible to guest molecules below certain temperatures, previous attempts to explain this phenomenon have failed. Here we show that this anomalous sorption behaviour is a temperature-regulated guest admission process, where the pore-keeping group’s thermal fluctuations are influenced by interactions with guest molecules. A physical model is presented to explain the atomic-level chemistry and structure of these thermally regulated micropores, which is crucial to systematic engineering of new functional materials such as tunable molecular sieves, gated membranes and controlled-release nanocontainers. The model was validated experimentally with H 2 , N 2 , Ar and CH 4 on three classes of microporous materials: trapdoor zeolites, supramolecular host calixarenes and metal-organic frameworks. We demonstrate how temperature can be exploited to achieve appreciable hydrogen and methane storage in such materials without sustained pressure. These findings also open new avenues for gas sensing and isotope separation.
Two-dimensional shape memory graphene oxide
Publisher: Springer Science and Business Media LLC
Date: 21-06-2016
DOI: 10.1038/NCOMMS11972
Abstract: Driven by the increasing demand for micro-/nano-technologies, stimuli-responsive shape memory materials at nanoscale have recently attracted great research interests. However, by reducing the size of conventional shape memory materials down to approximately nanometre range, the shape memory effect diminishes. Here, using density functional theory calculations, we report the discovery of a shape memory effect in a two-dimensional atomically thin graphene oxide crystal with ordered epoxy groups, namely C 8 O. A maximum recoverable strain of 14.5% is achieved as a result of reversible phase transition between two intrinsically stable phases. Our calculations conclude co-existence of the two stable phases in a coherent crystal lattice, giving rise to the possibility of constructing multiple temporary shapes in a single material, thus, enabling highly desirable programmability. With an atomic thickness, excellent shape memory mechanical properties and electric field stimulus, the discovery of a two-dimensional shape memory graphene oxide opens a path for the development of exceptional micro-/nano-electromechanical devices.
Water transport inside carbon nanotubes mediated by phonon-induced oscillating friction
Publisher: Springer Science and Business Media LLC
Date: 06-07-2015
Abstract: The emergence of the field of nanofluidics in the last decade has led to the development of important applications including water desalination, ultrafiltration and osmotic energy conversion. Most applications make use of carbon nanotubes, boron nitride nanotubes, graphene and graphene oxide. In particular, understanding water transport in carbon nanotubes is key for designing ultrafiltration devices and energy-efficient water filters. However, although theoretical studies based on molecular dynamics simulations have revealed many mechanistic features of water transport at the molecular level, further advances in this direction are limited by the fact that the lowest flow velocities accessible by simulations are orders of magnitude higher than those measured experimentally. Here, we extend molecular dynamics studies of water transport through carbon nanotubes to flow velocities comparable with experimental ones using massive crowd-sourced computing power. We observe previously undetected oscillations in the friction force between water and carbon nanotubes and show that these oscillations result from the coupling between confined water molecules and the longitudinal phonon modes of the nanotube. This coupling can enhance the diffusion of confined water by more than 300%. Our results may serve as a theoretical framework for the design of new devices for more efficient water filtration and osmotic energy conversion devices.
Aqueous Phase Synthesis of ZIF-8 Membrane with Controllable Location on an Asymmetrically Porous Polymer Substrate
Publisher: American Chemical Society (ACS)
Date: 26-02-2016
Abstract: In this study, we have demonstrated a simple, scalable, and environmentally friendly route for controllable fabrication of continuous, well-intergrown ZIF-8 on a flexible polymer substrate via contra-diffusion method in conjunction with chemical vapor modification of the polymer surface. The combined chemical vapor modification and contra-diffusion method resulted in controlled formation of a thin, defect-free, and robust ZIF-8 layer on one side of the support in aqueous solution at room temperature. The ZIF-8 membrane exhibited propylene permeance of 1.50 × 10(-8) mol m(-2) s(-1) Pa(-1) and excellent selective permeation properties after post heat-treatment, the membrane showed ideal selectivities of C3H6/C3H8 and H2/C3H8 as high as 27.8 and 2259, respectively. The new synthesis approach holds promise for further development of the fabrication of high-quality polymer-supported ZIF membranes for practical separation applications.
Piezoelectric properties of graphene oxide
Publisher: AIP Publishing
Date: 14-07-2014
DOI: 10.1063/1.4890385
Abstract: Some highly ordered compounds of graphene oxide (GO), e.g., the so-called cl ed and unzipped GO, are shown to have piezoelectric responses via first-principles density functional calculations. By applying an electric field perpendicular to the GO basal plane, the largest value of in-plane strain and strain piezoelectric coefficient, d31 are found to be 0.12% and 0.24 pm/V, respectively, which are comparable with those of some advanced piezoelectric materials. An in-depth molecular structural analysis reveals that the deformation of the oxygen doping regions in the cl ed GO dominates its overall strain output, whereas the deformation of the regions without oxygen dopant in the unzipped GO determines its overall piezoelectric strain. This understanding explains the observed dependence of d31 on oxygen doping rate, i.e., higher oxygen concentration giving rise to a larger d31 in the cl ed GO whereas leading to a reduced d31 in the unzipped GO. As the thinnest two-dimensional piezoelectric materials, GO has a great potential for a wide range of micro/nano-electromechanical system (MEMS/NEMS) actuators and sensors.
Using ferroelastic variant switching to tune ferromagnetic properties of 1T′ CrX2 (X=S, Se) for local strain modulated spin valves
Publisher: American Physical Society (APS)
Date: 19-01-2023
Mechanical properties of wrinkled graphene generated by topological defects
Publisher: Elsevier BV
Date: 11-2016
Band engineering of Ni1−xMgxO alloys for photocathodes of high efficiency dye-sensitized solar cells
Publisher: AIP Publishing
Date: 15-12-2012
DOI: 10.1063/1.4769210
Abstract: Density functional theory calculations were carried out for Ni1−xMgxO alloys using both GGA+U method and hybrid exchange-correlation functional HSE06. We find that the band gap of Ni1−xMgxO is a nonlinear function of MgO concentration with a strong bowing behavior at high Mg content. Band edge alignment is determined using heterojunction superlattice models. The valence-band-maximum of Ni1−xMgxO is shown to be tunable within a range of 0.90 eV. By comparing with the highest-occupied-molecular-orbital levels of some of the most widely used dye molecules, we propose that Ni1−xMgxO is a promising alternate to replace NiO photocathode in dye-sensitized solar cells with an enhanced open-circuit voltage and transparency of cathode films.
Porous diffusion dialysis membranes for rapid acid recovery
Publisher: Elsevier BV
Date: 03-2016
Screening of Alkali Metal-Exchanged Zeolites for Nitrogen/Methane Separation
Publisher: American Chemical Society (ACS)
Date: 10-01-2023
Rapid synthesis of ultrathin, defect-free ZIF-8 membranes via chemical vapour modification of a polymeric support
Publisher: Royal Society of Chemistry (RSC)
Date: 2015
DOI: 10.1039/C5CC03537F
Abstract: Ultrathin ZIF-8 membranes with a thickness of around 200 nm were prepared by chemical vapour modification of surface chemistry and nanopores of an asymmetric bromomethylated poly(2,6-dimethyl-1,4-phenylene oxide) (BPPO) substrate.
A perpendicular micro-hole array for efficient ion transport in a thick, dense MoS2-based capacitive electrode
Publisher: Elsevier BV
Date: 06-2023
Writing‐Speed Dependent Thresholds of Ferroelectric Domain Switching in Monolayer α‐In2Se3
Publisher: Wiley
Date: 05-05-2023
Abstract: An electrical‐biased or mechanical‐loaded scanning probe written on the ferroelectric surface can generate programmable domain nanopatterns for ultra‐scaled and reconfigurable nanoscale electronics. Fabricating ferroelectric domain patterns by direct‐writing as quickly as possible is highly desirable for high response rate devices. Using monolayer α ‐In 2 Se 3 ferroelectric with ≈1.2 nm thickness and intrinsic out‐of‐plane polarization as an ex le, a writing‐speed dependent effect on ferroelectric domain switching is discovered. The results indicate that the threshold voltages and threshold forces for domain switching can be increased from −4.2 to −5 V and from 365 to 1216 nN, respectively, as the writing‐speed increases from 2.2 to 10.6 µm s −1 . The writing‐speed dependent threshold voltages can be attributed to the nucleations of reoriented ferroelectric domains, in which sufficient time is needed for subsequent domain growth. The writing‐speed dependent threshold forces can be attributed to the flexoelectric effect. Furthermore, the electrical‐mechanical coupling can be employed to decrease the threshold force, achieving as low as ≈189±41 nN, a value smaller than those of perovskite ferroelectric films. Such findings reveal a critical issue of ferroelectric domain pattern engineering that should be carefully addressed for programmable direct‐writing electronics applications.
Ultrafast Dynamic Piezoresistive Response of Graphene‐Based Cellular Elastomers
Publisher: Wiley
Date: 02-11-2015
Abstract: Ultralight graphene-based cellular elastomers are found to exhibit nearly frequency-independent piezoresistive behaviors. Surpassing the mechanoreceptors in the human skin, these graphene elastomers can provide an instantaneous and high-fidelity electrical response to dynamic pressures ranging from quasi-static up to 2000 Hz, and are capable of detecting ultralow pressures as small as 0.082 Pa.
Diverse electronic and magnetic properties of CrS2 enabling strain-controlled 2D lateral heterostructure spintronic devices
Publisher: Springer Science and Business Media LLC
Date: 31-05-2021
DOI: 10.1038/S41524-021-00547-Z
Abstract: Lateral heterostructures of two-dimensional (2D) materials, integrating different phases or materials into a single piece of nanosheet, have attracted intensive research interests for electronic devices. Extending the 2D lateral heterostructures to spintronics demands more erse electromagnetic properties of 2D materials. In this paper, using density functional theory calculations, we survey all IV, V, and VI group transition metal dichalcogenides (TMDs) and discover that CrS 2 has the most erse electronic and magnetic properties: antiferromagnetic (AFM) metallic 1T phase, non-magnetic (NM) semiconductor 2H phase, and ferromagnetic (FM) semiconductor 1T′ phase with a Curie temperature of ~1000 K. Interestingly, we find that a tensile or compressive strain can turn the 1T′ phase into a spin-up or spin-down half-metal. Such strain tunability can be attributed to the lattice deformation under tensile/compressive strain that selectively promotes the spin-up/spin-down VBM (valence band bottom) orbital interactions. The erse electromagnetic properties and the strain tunability enable strain-controlled spintronic devices using a single piece of CrS 2 nanosheet with improved energy efficiency. As a demo, a prototypical design of the spin-valve logic device is presented. It offers a promising solution to address the challenge of high energy consumption in miniaturized spintronic devices.
Biomimetic superelastic graphene-based cellular monoliths
Publisher: Springer Science and Business Media LLC
Date: 04-12-2012
DOI: 10.1038/NCOMMS2251
Abstract: Many applications proposed for graphene require multiple sheets be assembled into a monolithic structure. The ability to maintain structural integrity upon large deformation is essential to ensure a macroscopic material which functions reliably. However, it has remained a great challenge to achieve high elasticity in three-dimensional graphene networks. Here we report that the marriage of graphene chemistry with ice physics can lead to the formation of ultralight and superelastic graphene-based cellular monoliths. Mimicking the hierarchical structure of natural cork, the resulting materials can sustain their structural integrity under a load of >50,000 times their own weight and can rapidly recover from >80% compression. The unique biomimetic hierarchical structure also provides this new class of elastomers with exceptionally high energy absorption capability and good electrical conductivity. The successful synthesis of such fascinating materials paves the way to explore the application of graphene in a self-supporting, structurally adaptive and 3D macroscopic form.
Strain-aided room-temperature second-order ferroelectric phase transition in monolayer PbTe: Deep potential molecular dynamics simulations
Publisher: American Physical Society (APS)
Date: 20-10-2023
Two-way actuation of graphene oxide arising from quantum mechanical effects
Publisher: AIP Publishing
Date: 03-10-2016
DOI: 10.1063/1.4964126
Abstract: Using density functional theory (DFT) calculations, two stable phases were found for several graphene oxide (GO) crystals with linearly aligned epoxy groups. Upon electron injection, they exhibit two-way actuation behavior. This two-way actuation is named by the observations that one piece of monolayer GO crystal is able to expand or contract upon electron injection, namely, contraction of the stable phase, and expansion of the meta-stable phase. The obtained maximum in-plane strains are as high as 8% and −5%. Such large deformation in opposite directions obtained from a single piece GO material offers unique opportunities in designing highly tunable and integrated actuators for microelectromechanical or nanoelectromechanical systems.
Graphene electromechanical actuation; origins, optimization and applications
Publisher: Springer Science and Business Media LLC
Date: 2012
DOI: 10.1557/OPL.2012.270
Abstract: Graphene-based materials have emerged as exceptional candidates for the development of novel, high performance actuators. Developing such an actuation material requires an in depth knowledge of the physics of operation and, therefrom, how to best optimize its performance. We investigate the electromechanical actuation of pristine monolayer graphene to elucidate the origin of this material’s exceptional electromechanical actuation performance. It is shown that the electrostatic double-layer (EDL) effect is dominant compared to the quantum-mechanical (QM) effect upon charging and electrolyte immersion. Seeking to optimize the QM actuation performance, we preliminarily investigate graphene oxide (GO) as a potential graphene-based actuation material, and find that it exhibits both unique and high performance responses. Having demonstrated huge stresses (~100 GPa) and high strains (~0.4%), graphene-based materials are uniquely positioned to address future industrial actuation challenges.
Interlayer shear strength of single crystalline graphite
Publisher: Springer Science and Business Media LLC
Date: 08-1970
Dynamic topological domain walls driven by lithium intercalation in graphene
Publisher: Springer Science and Business Media LLC
Date: 24-07-2023
Graphene Actuators: Quantum-Mechanical and Electrostatic Double-Layer Effects
Publisher: American Chemical Society (ACS)
Date: 27-06-2011
DOI: 10.1021/JA201887R
Abstract: The electrochemical actuation of covalent carbon materials, such as graphene, immersed in liquid electrolytes has shown immense promise for a myriad of applications. To realize this potential, an intimate understanding of the physics behind the actuation is essential. With the use of ab initio density functional calculations, it is shown that the strain induced in monolayer graphene by the formation of an electrostatic double-layer (DL) is the dominant actuation mechanism. The DL-induced strain (~1%) is found to exceed the quantum-mechanical strain (~0.2%) due to charge injection only, for charges and electric potentials of greater than -0.08 e/C-atom and 1 V, respectively. Various methods of calculating the graphene atomic charges based on first principle charge densities are compared and contrasted. The electrochemical charge-strain and potential-strain relationships for monolayer graphene are shown to be parabolic in nature. This study proves that the origin of the high electrochemical strains in covalent carbon materials is the electrostatic DL potential, and demonstrates the true viability of using monolayer graphene for nanoelectromechanical systems (NEMS) actuators.
Observation of Microscale Superlubricity in Graphite
Publisher: American Physical Society (APS)
Date: 15-05-2012
Anomalous elastic buckling of layered crystalline materials in the absence of structure slenderness
Publisher: Elsevier BV
Date: 03-2016
Strain-Minimizing Tetrahedral Networks of Semiconductor Alloys
Publisher: American Physical Society (APS)
Date: 10-2007
Electrolyte gating in graphene-based supercapacitors and its use for probing nanoconfined charging dynamics
Publisher: Springer Science and Business Media LLC
Date: 22-06-2020
Nanoscale fluid-structure interaction: Flow resistance and energy transfer between water and carbon nanotubes
Publisher: American Physical Society (APS)
Date: 18-10-2011
Comparison of continuum-based and atomistic-based modeling of axial buckling of carbon nanotubes subject to hydrostatic pressure
Publisher: Elsevier BV
Date: 11-2013
Relative stability, electronic structure, and magnetism of MnN and (Ga,Mn)N alloys
Publisher: American Physical Society (APS)
Date: 18-11-2008
First-principles investigation of the effect of interfacial compositions on the formation energies of Ω′ and T1 structures
Publisher: Elsevier BV
Date: 07-2023
Sustaining GHz oscillation of carbon nanotube based oscillators via a MHz frequency excitation
Publisher: IOP Publishing
Date: 11-04-2016
DOI: 10.1088/0957-4484/27/20/205501
Abstract: There have been intensive studies to investigate the properties of gigahertz nano-oscillators based on multi-walled carbon nanotubes (MWCNTs). Many of these studies, however, revealed that the unique telescopic translational oscillations in such devices would d quickly due to various energy dissipation mechanisms. This challenge remains the primary obstacle against its practical applications. Herein, we propose a design concept in which a GHz oscillation could be re-excited by a MHz mechanical motion. This design involves a triple-walled CNT, in which sliding of the longer inner tube at a MHz frequency can re-excite and sustain a GHz oscillation of the shorter middle tube. Our molecular dynamics (MD) simulations prove this design concept at ∼10 nm scale. A mathematical model is developed to explore the feasibility at a larger size scale. As an ex le, in an oscillatory system with the CNT’s length above 100 nm, the high oscillatory frequency range of 1.8–3.3 GHz could be excited by moving the inner tube at a much lower frequency of 53.4 MHz. This design concept together with the mechanical model could energize the development of GHz nano-oscillators in miniaturized electro-mechanical devices.
Tunable ferroelectric topological defects on 2D topological surfaces: strain engineering skyrmion-like polar structures in 2D materials
Publisher: Research Square Platform LLC
Date: 13-09-2023
Bridging the gap between atomic microstructure and electronic properties of alloys: The case of (In,Ga)N
Publisher: American Physical Society (APS)
Date: 15-07-2010
Cooperative Reformable Channel System with Unique Recognition of Gas Molecules in a Zeolitic Imidazolate Framework with Multilevel Flexible Ligands
Publisher: American Chemical Society (ACS)
Date: 15-07-2015
Solvation-Involved Nanoionics: New Opportunities from 2D Nanomaterial Laminar Membranes
Publisher: Wiley
Date: 23-12-2020
Abstract: Nanoporous laminar membranes composed of multilayered 2D nanomaterials (2D-NLMs) are increasingly being exploited as a unique material platform for understanding solvated ion transport under nanoconfinement and exploring novel nanoionics-related applications, such as ion sieving, energy storage and harvesting, and in other new ionic devices. Here, the fundamentals of solvation-involved nanoionics in terms of ionic interactions and their effect on ionic transport behaviors are discussed. This is followed by a summary of key requirements for materials that are being used for solvation-involved nanoionics research, culminating in a demonstration of unique features of 2D-NLMs. Selected ex les of using 2D-NLMs to address the key scientific problems related to nanoconfined ion transport and storage are then presented to demonstrate their enormous potential and capabilities for nanoionics research and applications. To conclude, a personal perspective on the challenges and opportunities in this emerging field is presented.
Friction of water slipping in carbon nanotubes
Publisher: American Physical Society (APS)
Date: 31-03-2011
Fabrication of asymmetrical diffusion dialysis membranes for rapid acid recovery with high purity
Publisher: Royal Society of Chemistry (RSC)
Date: 2015
DOI: 10.1039/C5TA05185A
Abstract: Anion exchange membranes with fast acid permeation and high retention of salts have been fabricated to increase the process efficiency of acid recovery from various industrial processes via diffusion dialysis, thereby greatly reducing their energy consumption and environmental impact.
Extremely Low Density and Super-Compressible Graphene Cellular Materials
Publisher: Wiley
Date: 21-07-2017
Abstract: Development of extremely low density graphene elastomer (GE) holds the potential to enable new properties that traditional cellular materials cannot offer, which are promising for a range of emerging applications, ranging from flexible electronics to multifunctional scaffolds. However, existing graphene foams with extremely low density are generally found to have very poor mechanical resilience. It is scientifically intriguing but remains unresolved whether and how the density limit of this class of cellular materials can be further pushed down while their mechanical resilience is being retained. In this work, a simple annealing strategy is developed to investigate the role of intersheet interactions in the formation of extreme-low-density of graphene-based cellular materials. It is discovered that the density limit of mechanically resilient cellular GEs can be further pushed down as low as 0.16 mg cm
Enhanced in-plane mechanical properties of nanoporous graphene-carbon nanotube network
Publisher: AIP Publishing
Date: 02-06-2017
DOI: 10.1063/1.4984762
Abstract: Three dimensional graphene-carbon nanotube networks (3D-GC) have attracted great interests due to their superior thermal, optical, and hydrogen storage properties. In our work, the in-plane mechanical properties of nanoporous 3D-GC with different diameters of the joint carbon nanotube (CNT) and porosity have been studied. During in-plane tension, the fracture of 3D-GC first initiates at the heptagonal defects of the junctions between graphene sheets and CNTs where large tensile residual stress is observed. The in-plane tensile strength of 3D-GC decreases with the increasing of CNT parameter and porosity, and the tensile modulus is mainly determined by the porosity. Although the fracture strain decreases with the CNT diameter, it increases with the porosity. Compared to the nanoporous graphene, 3D-GC has larger in-plane tensile strength and fracture strain due to the additional support of CNTs. However, the in-plane tensile modulus of 3D-GC is usually smaller than that of the nanoporous graphene due to the wrinkled configuration of 3D-GC. By considering the stress concentration and additional support of CNTs, a theoretical model is proposed which can describe the molecular dynamics simulation results well.
A Raman spectroscopy study of MBE-grown Hg1−Cd Se alloys grown on GaSb (2 1 1) by molecular beam epitaxy
Publisher: Elsevier BV
Date: 03-2019
Role of hydrostatic pressure on the phase stability, the ground state, and for the transformation pathways of NiTi alloy
Publisher: Elsevier BV
Date: 07-2018
Low-voltage electrostatic modulation of ion diffusion through layered graphene-based nanoporous membranes
Publisher: Springer Science and Business Media LLC
Date: 02-07-2018
DOI: 10.1038/S41565-018-0181-4
Abstract: Ion transport in nanoconfinement differs from that in bulk and has been extensively researched across scientific and engineering disciplines
Tunable resonant frequencies for determining Young's moduli of nanowires
Publisher: AIP Publishing
Date: 06-2009
DOI: 10.1063/1.3141735
Abstract: Measuring the electric-field-induced resonance frequency of nanowires and nanotubes as cantilever beams has become a popular method to derive their elastic modulus. However, this method is sensitive to the experimental uncertainties of the cl point conditions. In a preceding paper, we found that such uncertainty could lead to 30%–70% errors of the derived elastic modulus and then we proposed a tunable resonance method as a remedy. In this paper, we implement the tunable resonance method in experiment. The fundamental resonant frequencies of a Si nanowire cantilever stimulated in an electrical field are measured with an extra support localized at different positions along the nanowire. Our results show that based on this set of measured frequencies, the uncertainties of the cl boundary condition can be easily identified and filtered out and thus the deduced Young’s modulus is more reliable.
Strain engineering water transport in graphene nanochannels
Publisher: American Physical Society (APS)
Date: 28-11-2011
Separation of CO2 and CH4 by Pressure Swing Adsorption Using a Molecular Trapdoor Chabazite Adsorbent for Natural Gas Purification
Publisher: American Chemical Society (ACS)
Date: 05-04-2020
Metal-organic polyhedra cages immobilized on a plasmonic substrate for sensitive detection of trace explosives
Publisher: Wiley
Date: 31-08-2015
Efficient metal ion sieving in rectifying subnanochannels enabled by metal–organic frameworks
Publisher: Springer Science and Business Media LLC
Date: 09-03-2020
A density functional theory study for the adsorption of various gases on a caesium-exchanged trapdoor chabazite
Publisher: Elsevier BV
Date: 09-2016
Scalable High Yield Exfoliation of Monolayer Nanosheets
Publisher: Research Square Platform LLC
Date: 12-04-2022
DOI: 10.21203/RS.3.RS-1446279/V1
Abstract: The authors have requested that this preprint be removed from Research Square.
Dehydration-enhanced ion-pore interactions dominate anion transport and selectivity in nanochannels
Publisher: American Association for the Advancement of Science (AAAS)
Date: 07-07-2023
Abstract: State-of-the-art ion-selective membranes with ultrahigh precision are of significance for water desalination and energy conservation, but their development is limited by the lack of understanding of the mechanisms of ion transport at the subnanometer scale. Herein, we investigate transport of three typical anions (F − , Cl − , and Br − ) under confinement using in situ liquid time-of-flight secondary ion mass spectrometry in combination with transition-state theory. The operando analysis reveals that dehydration and related ion-pore interactions govern anion-selective transport. For strongly hydrated ions [(H 2 O) n F − and (H 2 O) n Cl − ], dehydration enhances ion effective charge and thus the electrostatic interactions with membrane, observed as an increase in decomposed energy from electrostatics, leading to more hindered transport. Contrarily, weakly hydrated ions [(H 2 O) n Br − ] have greater permeability as they allow an intact hydration structure during transport due to their smaller size and the most right-skewed hydration distribution. Our work demonstrates that precisely regulating ion dehydration to maximize the difference in ion-pore interactions could enable the development of ideal ion-selective membranes.
Prediction of ordering and spontaneous rotation of epitaxial habits in substrate-coherent InGaN and GaAsSb
Publisher: AIP Publishing
Date: 24-08-2009
DOI: 10.1063/1.3200234
Abstract: Coherently strained In0.5Ga0.5N on GaN and CaO substrates are theoretically predicted to show stable ordering in the chalcopyrite structure, as is Ga2AsSb on GaAs and InP substrates. Depending on the substrate and the film concentration, we predict a spontaneous rotation of the stablest chalcopyrite film axis from perpendicular to parallel to the (001) substrate.
Transferable force-constant modeling of vibrational thermodynamic properties in fcc-based
Publisher:
American Physical Society (APS)
Date:
28-03-2007
Publisher: American Physical Society (APS)
Date: 28-03-2007
Ultrafast water evaporation through graphene membranes with subnanometer pores for desalination
Publisher: Elsevier BV
Date: 03-2021
Machine learning discovered nano-circuitry for nonlinear ion transport in nanoporous materials
Publisher: Research Square Platform LLC
Date: 16-03-2021
DOI: 10.21203/RS.3.RS-285362/V1
Abstract: Connecting physio-chemical theory with electrical model is essential yet difficult for evaluating the impact of nonlinear ion transport on the performance of ionic circuits and electrochemical energy storage devices 1-6 . Here we demonstrate that machine learning can resolve this difficulty and produce physics-based nano-circuitry. Starting from a physio-chemical perspective, we first reveal an anomalous diffusion-enhanced migration of ions in nanopores, which exhibits a nonlinear electrical response. Using machine learning, we discover its underlying mathematical equation, and produce a dynamically varying ionic resistance for construction of nano-circuitry model. Based on the physio-chemical understanding of nano-circuitry model, we discover in supercapacitors that the nonlinear ion transport can lead to a Faradaic-like current peak in non-Faradaic processes and an asymmetric charging/discharging without ion desolvation, adding new perspectives to physio-chemistry.
Determination of composition range for molecular trapdoor effect in chabazite zeolite
Publisher: American Chemical Society (ACS)
Date: 11-06-2013
DOI: 10.1021/JP4015146
Reply to 'On phonons and water flow enhancement in carbon nanotubes'
Publisher: Springer Science and Business Media LLC
Date: 12-2017
Oxygen evolution reaction dynamics monitored by an individual nanosheet-based electronic circuit
Publisher: Springer Science and Business Media LLC
Date: 21-09-2017
DOI: 10.1038/S41467-017-00778-Z
Abstract: The oxygen evolution reaction involves complex interplay among electrolyte, solid catalyst, and gas-phase and liquid-phase reactants and products. Monitoring catalysis interfaces between catalyst and electrolyte can provide valuable insights into catalytic ability. But it is a challenging task due to the additive solid supports in traditional measurement. Here we design a nanodevice platform and combine on-chip electrochemical impedance spectroscopy measurement, temporary I-V measurement of an in idual nanosheet, and molecular dynamic calculations to provide a direct way for nanoscale catalytic diagnosis. By removing O 2 in electrolyte, a dramatic decrease in Tafel slope of over 20% and early onset potential of 1.344 V vs. reversible hydrogen electrode are achieved. Our studies reveal that O 2 reduces hydroxyl ion density at catalyst interface, resulting in poor kinetics and negative catalytic performance. The obtained in-depth understanding could provide valuable clues for catalysis system design. Our method could also be useful to analyze other catalytic processes.
Composite ultrafiltration membranes from polymer and its quaternary phosphonium-functionalized derivative with enhanced water flux
Publisher: Elsevier BV
Date: 05-2015
Ab Initio Simulations To Understand the Leaf-Shape Crystal Morphology of ZIF-L with Two-Dimensional Layered Network
Publisher: American Chemical Society (ACS)
Date: 19-01-2017
Thermodynamic states and phase diagrams for bulk-incoherent, bulk-coherent, and epitaxially-coherent semiconductor alloys: Application to cubic (Ga,In)N
Publisher: American Physical Society (APS)
Date: 05-2008
Effect of bending instabilities on the measurements of mechanical properties of multiwalled carbon nanotubes
Publisher: American Physical Society (APS)
Date: 26-02-2003
Monolayer graphene oxide as a building block for artificial muscles
Publisher: AIP Publishing
Date: 14-01-2013
DOI: 10.1063/1.4775597
Abstract: The electromechanical actuation of a highly ordered compound of graphene oxide (GO) is shown via ab initio simulations to produce high-performance quantum-mechanical responses, which mimic the behaviour of mammalian skeletal muscle. In addition to large expansive strains (∼10%), this GO compound (asymmetrically unzipped C4O) exhibits large contractive strains of −4.8% upon −0.15 e/C-atom electron injection. Furthermore, as these contractive strains are coupled with equally high stresses (∼100 GPa) and short response times (∼1 ns), we show that this GO material meets all of the functional requirements of an artificial muscle building block.
Discriminative separation of gases by a molecular trapdoor mechanism in chabazite zeolites
Publisher: American Chemical Society (ACS)
Date: 13-11-2012
DOI: 10.1021/JA309274Y
Abstract: Separation of molecules based on molecular size in zeolites with appropriate pore aperture dimensions has given rise to the definition of "molecular sieves" and has been the basis for a variety of separation applications. We show here that for a class of chabazite zeolites, what appears to be "molecular sieving" based on dimension is actually separation based on a difference in ability of a guest molecule to induce temporary and reversible cation deviation from the center of pore apertures, allowing for exclusive admission of certain molecules. This new mechanism of discrimination permits "size-inverse" separation: we illustrate the case of admission of a larger molecule (CO) in preference to a smaller molecule (N(2)). Through a combination of experimental and computational approaches, we have uncovered the underlying mechanism and show that it is similar to a "molecular trapdoor". Our materials show the highest selectivity of CO(2) over CH(4) reported to date with important application to natural gas purification.
Ultrafast, Stable Ionic and Molecular Sieving through Functionalized Boron Nitride Membranes
Publisher: American Chemical Society (ACS)
Date: 19-07-2019
Abstract: Porous membranes play an important role in the separation technologies such as gas purification, solute nanofiltration, and desalination. An ideal membrane should be thin to maximize permeation speed, have optimum pore sizes to maximize selectivity, and be stable in various harsh conditions. Here, we show that the nanometer-thick membrane prepared by means of filtration of functionalized boron nitride (FBN) water suspensions can block solutes with hydrated radii larger than 4.3 Å in water. The FBN membranes with abundant nanochannels reduce the path length of ions. As molecular sieves, the FBN membrane can permeate small ions at an ultrahigh rate-a 25-fold enhancement compared with that of its theoretical diffusion rate and much higher than the graphene oxide membrane. Importantly, the FBN membrane exhibits excellent permeability even when it is immersed in acidic, alkaline, and basic salts solutions because of its intrinsic chemical stability. The molecular dynamics simulations further confirmed that the nanocapillaries formed within the FBN membrane in the hydrated state were responsible for high permeation performance. The simple vacuum filtration fabricated FBN membrane with angstrom-sized channels and ultrafast permeation of ions promises great potential applications in the areas of barrier separation and water purification.
New engineering science insights into the electrodes pairing of electrochemical energy storage devices assisted by machine learning
Publisher: Research Square Platform LLC
Date: 18-05-2022
DOI: 10.21203/RS.3.RS-831006/V1
Abstract: Pairing the positive and negative electrodes with their in idual dynamic characteristics properly matched is essential to the optimal design of electrochemical energy storage devices. However, the complex relationship between the performance data measured for in idual electrodes and the two-electrode cells used in practice often makes an optimal pairing experimentally challenging. In this work, taking graphene-based supercapacitors as an ex le, we combine experiments with machine learning to generate a large pool of capacitance data for graphene-based electrode materials with varied slit pore sizes and thicknesses, and numerically pair them into different combinations for two-electrode cells. The as-achieved pairing results allow us to conduct a comprehensive analysis of the correlations between the key electrode structural features of in idual electrodes and volumetric capacitance of the resultant two-electrode cells. The results show that the optimal pairing parameters are varied considerably with the operation rate of the cells and are even influenced by the thickness of the inactive components. The best-performing in idual electrode does not necessarily result in optimal cell-level performance. The machine learning-assisted pairing approach presents much higher efficiency compared with the traditional trial-and-error approach for the optimal design of supercapacitors and provides an additional effective avenue for further improving the performance of supercapacitors and is expected to play an enabling role in the future on-demand design of energy storage devices. The results observed in this work also indicate the call for comprehensive performance data reporting in the electrochemical energy storage field to enable the adoption of artificial intelligence techniques to accelerate the translation of academic research in this rapidly growing field.
Friction law for water flowing in carbon nanotubes
Publisher: IEEE
Date: 02-2010
Physics-Based Machine Learning Discovered Nanocircuitry for Nonlinear Ion Transport in Nanoporous Electrodes
Publisher: American Chemical Society (ACS)
Date: 11-07-2023
Charge doping induced reversible multistep structural phase transitions and electromechanical actuation in two-dimensional 1T′-MoS2
Publisher: Royal Society of Chemistry (RSC)
Date: 2020
DOI: 10.1039/D0NR02049D
Abstract: Charge doping could effectively modulate the charge density wave state of monolayer MoS 2 with large strain output and superelasticity.
Can CO2 and Steam React in the Absence of Electrolysis at High Temperatures?
Publisher: Wiley
Date: 22-10-2020
Silica-assisted pyro-hydrolysis of CaCl2 waste for the recovery of hydrochloric acid (HCl): Reaction pathways with the evolution of Ca(OH)Cl intermediate by experimental investigation and DFT modelling
Publisher: Elsevier BV
Date: 10-2022
DOI: 10.1016/J.JHAZMAT.2022.129620
Abstract: The chlorine evolution mechanism remains unclear during the thermal treatment of CaCl
Synergistic effect of nitrogen and oxygen dopants in 3D hierarchical porous carbon cathodes for ultra-fast zinc ion hybrid supercapacitors
Publisher: Elsevier BV
Date: 06-2023
Revealing Atomic Structure and Oxidation States of Dopants in Charge-Ordered Nanoparticles for Migration-Promoted Oxygen-Exchange Capacity
Publisher: American Chemical Society (ACS)
Date: 03-07-2019
Tuning the oxygen functional groups in reduced graphene oxide papers to enhance the electromechanical actuation
Publisher: Royal Society of Chemistry (RSC)
Date: 2015
DOI: 10.1039/C5RA09743F
Abstract: Tuning oxygen content in rGO paper is found to enhance its actuation strain. The developed theoretical model and in-depth experimental investigation show that capacitance and stiffness are two key factors in the actuation mechanism of rGO papers.
Scalable high yield exfoliation for monolayer nanosheets
Publisher: Springer Science and Business Media LLC
Date: 16-01-2023
DOI: 10.1038/S41467-022-35569-8
Abstract: Although two-dimensional (2D) materials have grown into an extended family that accommodates hundreds of members and have demonstrated promising advantages in many fields, their practical applications are still hindered by the lack of scalable high-yield production of monolayer products. Here, we show that scalable production of monolayer nanosheets can be achieved by a facile ball-milling exfoliation method with the assistance of viscous polyethyleneimine (PEI) liquid. As a demonstration, graphite is effectively exfoliated into graphene nanosheets, achieving a high monolayer percentage of 97.9% at a yield of 78.3%. The universality of this technique is also proven by successfully exfoliating other types of representative layered materials with different structures, such as carbon nitride, covalent organic framework, zeolitic imidazolate framework and hexagonal boron nitride. This scalable exfoliation technique for monolayer nanosheets could catalyze the synthesis and industrialization of 2D nanosheet materials.
Phase inversion spinning of ultrafine hollow fiber membranes through a single orifice spinneret
Publisher: Elsevier BV
Date: 12-2012
A density functional theory computational study of adsorption of Di-Meta-Cyano Azobenzene molecules on Si (111) surfaces
Publisher: Elsevier BV
Date: 11-2017
Control of surface wettability via strain engineering (vol 29, pg 543, 2013)
Publisher: Springer Science and Business Media LLC
Date: 18-03-2016
Nitrogen rejection in natural gas using NaZSM-25 zeolite
Publisher: Royal Society of Chemistry (RSC)
Date: 2023
DOI: 10.1039/D3CP01834B
Abstract: Na + cations change the 8MR pore aperture and limit the accessibility of different gas molecules to the internal pores of ZSM-25.
Universal Approach to Fabricating Graphene-Supported Single-Atom Catalysts from Doped ZnO Solid Solutions
Publisher: American Chemical Society (ACS)
Date: 07-07-2020
Size Limiting Elemental Ferroelectricity in Bi Nanoribbons: Observation, Mechanism, and Opportunity
Publisher: American Chemical Society (ACS)
Date: 24-03-2023
Interlayer binding energy of graphite: A mesoscopic determination from deformation
Publisher: American Physical Society (APS)
Date: 10-05-2012
Density functional theory computational study of ferroelectricity and piezoelectricity in BaTiO3/PbTiO3(0 1 1) superlattices
Publisher: IOP Publishing
Date: 20-03-2018
Ultrafast selective transport of alkali metal ions in metal organic frameworks with subnanometer pores
Publisher: American Association for the Advancement of Science (AAAS)
Date: 02-02-2018
Abstract: Subnanometer metal organic framework pores can selectively transport alkali metal ions of the same valence and similar sizes.
Viscous damping of nanobeam resonators: Humidity, thermal noise, and a paddling effect
Publisher: AIP Publishing
Date: 08-2011
DOI: 10.1063/1.3619854
Abstract: A nanobeam resonator is a key mechanical component of a nano-electromechanical system. Because of its small dimensions, the system can reach very high frequencies, but it is also very sensitive to its environment, as a large surface area of the material is exposed. Molecular dynamics (MD) simulations and theoretical analysis are used here to quantitatively predict the d ing behavior of a nanobeam, including its critical d ing conditions and lifetime, directly mapping fluid-structure properties and interaction into dynamics. We show here how the humidity defines the critical d ing condition through viscous forces, marking the transition from the under-d ing to the over-d ing regime at elevated humidity. Phenomena such as thermal fluctuations and the paddling effect are also discussed with an explanation using a simple one-dimensional model.
Nitrogen Rejection from Methane via a “Trapdoor” K-ZSM-25 Zeolite
Publisher: American Chemical Society (ACS)
Date: 13-09-2021
DOI: 10.1021/JACS.1C06230
Erratum: Fabrication of asymmetrical diffusion dialysis membranes for rapid acid recovery with high purity (Journal of Materials Chemistry A (2015) 3 (24000-24007))
Publisher: Royal Society of Chemistry (RSC)
Date: 2016
DOI: 10.1039/C6TA90096H
Abstract: Correction for ‘Fabrication of asymmetrical diffusion dialysis membranes for rapid acid recovery with high purity’ by Xiaocheng Lin et al. , J. Mater. Chem. A , 2015, 3 , 24000–24007.
Ab initio prediction of phase stability of martensitic structures in binary NiTi under hydrostatic tension
Publisher: IOP Publishing
Date: 07-02-2020
Direct identification of HMX via guest-induced fluorescence turn-on of molecular cage
Publisher: Elsevier BV
Date: 12-2021
Control of surface wettability via strain engineering
Publisher: Springer Science and Business Media LLC
Date: 08-2013
Reversible high-pressure carbon nanotube vessel
Publisher: American Physical Society (APS)
Date: 11-06-2010
Monoclinic angle, shear response, and minimum energy pathways of NiTiCu martensite phases from ab initio calculations
Publisher: Elsevier BV
Date: 10-2019
An artificial sodium-selective subnanochannel
Publisher: American Association for the Advancement of Science (AAAS)
Date: 27-01-2023
Abstract: Single-ion selectivity with high precision has long been pursued for fundamental bioinspired engineering and applications such as in ion separation and energy conversion. However, it remains a challenge to develop artificial ion channels to achieve single-ion selectivity comparable to their biological analogs, especially for high Na + /K + selectivity. Here, we report an artificial sodium channel by subnanoconfinement of 4′-aminobenzo-15-crown-5 ethers (15C5s) into ~6-Å-sized metal-organic framework subnanochannel (MOFSNC). The resulting 15C5-MOFSNC shows an unprecedented Na + /K + selectivity of tens to 10 2 and Na + /Li + selectivity of 10 3 under multicomponent permeation conditions, comparable to biological sodium channels. A co–ion-responsive single-file transport mechanism in 15C-MOFSNC is proposed for the preferential transport of Na + over K + due to the synergetic effects of size exclusion, charge selectivity, local hydrophobicity, and preferential binding with functional groups. This study provides an alternative strategy for developing potential single-ion selective channels and membranes for many applications.
Field-Effect Tuned Adsorption Dynamics of VSe2 Nanosheets for Enhanced Hydrogen Evolution Reaction
Publisher: American Chemical Society (ACS)
Date: 19-06-2017
Electric Field Induced Reversible Phase Transition in Li Doped Phosphorene: Shape Memory Effect and Superelasticity
Publisher: American Chemical Society (ACS)
Date: 04-04-2016
DOI: 10.1021/JACS.5B13274
Abstract: Phosphorene, the single-layer form of black phosphorus, as a new member of atomically thin material family, has unique puckered atomistic structure and remarkable physical and chemical properties. In this paper, we report a discovery of an unexpected electromechanical energy conversion phenomenon-shape memory effect-in Li doped phosphorene P4Li2, using ab initio density functional theory simulations. Two stable phases are found for the two-dimensional (2D) P4Li2 crystal. Applying an external electric field can turn on or off the unique adatom switches in P4Li2 crystals, leading to a reversible structural phase transition and thereby the shape memory effect with an tunable strain output as high as 2.06%. Our results demonstrate that multiple temporary shapes are attainable in one piece of P4Li2 material, offering programmability that is particularly useful for device designs. Additionally, the P4Li2 displays superelasticity that can generate a pseudoelastic tensile strain up to 6.2%. The atomic thickness, superior flexibility, excellent electromechanical strain output, the special shape memory phenomenon, and the programmability feature endow P4Li2 with great application potential in high-efficient energy conversion at nanoscale and flexible nanoelectromechanical systems.
Negative Poisson's ratio in rippled graphene
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C6NR07911C
Abstract: In this work, we perform molecular dynamics (MD) simulations to study the effect of rippling on the Poisson's ratio of graphene. Due to the atomic scale thickness of graphene, out-of-plane ripples are generated in free standing graphene with topological defects (e.g. heptagons and pentagons) to release the in-plane deformation energy. Through MD simulations, we have found that the Poisson's ratio of rippled graphene decreases upon increasing its aspect ratio η ( litude over wavelength). For the rippled graphene sheet η = 0.188, a negative Poisson's ratio of -0.38 is observed for a tensile strain up to 8%, while the Poisson's ratio for η = 0.066 is almost zero. During uniaxial tension, the ripples gradually become flat, thus the Poisson's ratio of rippled graphene is determined by the competing factors of the intrinsic positive Poisson's ratio of graphene and the negative Poisson's ratio due to the de-wrinkling effect. Besides, the rippled graphene exhibits excellent fracture strength and toughness. With the combination of its auxetic and excellent mechanical properties, rippled graphene may possess potential for application in nano-devices and nanomaterials.
Ion-Specific Nanoconfinement Effect in Multilayered Graphene Membranes: A Combined Nuclear Magnetic Resonance and Computational Study
Publisher: American Chemical Society (ACS)
Date: 14-06-2023
Finite element models of natural fibers and their composites: A review
Publisher: SAGE Publications
Date: 06-02-2018
Abstract: Finite element method has been widely applied in modeling natural fibers and natural fiber reinforced composites. This paper is a comprehensive review of finite element models of natural fibers and natural fiber reinforced composites, focusing on the micromechanical properties (strength, deformation, failure, and damage), thermal properties (thermal conductivity), and macro shape deformation (stress–strain and fracture). Representative volume element model is the most popular homogenization-based multi-scale constitutive method used in the finite element method to investigate the effect of microstructures on the mechanical and thermal properties of natural fibers and natural fiber reinforced composites. The representative volume element models of natural fibers and natural fiber reinforced composites at various length scales are discussed, including two types of geometrical modeling methods, the computer-based modeling method and the image-based modeling method. Their modeling efficiency and accuracy are also discussed.
Room temperature in-plane ferroelectricity in van der Waals In 2 Se 3
Publisher: American Association for the Advancement of Science (AAAS)
Date: 06-07-2018
Abstract: We report the discovery of room temperature in-plane ferroelectricity in van der Waals In 2 Se 3 with β′ phase.
High-Performance Graphene Oxide Electromechanical Actuators
Publisher: American Chemical Society (ACS)
Date: 23-12-2012
DOI: 10.1021/JA2096199
Abstract: Having demonstrated unparalleled actuation stresses and strains, covalently bonded carbon-based nanomaterials are emerging as the actuators of the future. To exploit their full potential, further investigations into the optimum configurations of these new materials are essential. Using first-principle density functional calculations, we examine so-called cl ed and unzipped graphene oxide (GO) as potential electromechanical actuator materials. Very high strains are predicted for hole injection into GO, with reversible and irreversible values of up to 6.3% and 28.2%, respectively. The huge 28% irreversible strain is shown to be the result of a change in the atomic structure of GO from a metastable cl ed to more stable unzipped configuration. Significantly, this strain generation mechanism makes it possible to hold a constant strain of 23.8% upon removal of the input power, making this material ideal for long-term, low-power switching applications. A unique contraction of unzipped GO upon electron injection is also observed. It is shown that the origin of this unique behavior is the modulation of the structural rippling effect, which is a characteristic feature of GO. With reversible strains and stresses in excess of 5% and 100 GPa, respectively, GO is poised to be an extremely useful material for micro/nanoelectromechanical system actuators.
Slow hydrophobic hydration induced polymer ultrafiltration membranes with high water flux
Publisher: Elsevier BV
Date: 12-2014
Thermodynamic, Structural, and Piezoelectric Properties of Adatom-Doped Phosphorene and Its Applications in Smart Surfaces
Publisher: American Physical Society (APS)
Date: 26-05-2020
Binding and interlayer force in the near-contact region of two graphite slabs: Experiment and theory
Publisher: AIP Publishing
Date: 11-12-2013
DOI: 10.1063/1.4839615
Abstract: Via a novel experiment, Liu et al. [Phys. Rev. B 85, 205418 (2012)] estimated the graphite binding energy, specifically the cleavage energy, an important physical property of bulk graphite. We re-examine the data analysis and note that within the standard Lennard-Jones model employed, there are difficulties in achieving internal consistency in the reproduction of the graphite elastic properties. By employing similar models which guarantee consistency with the elastic constant, we find a wide range of model dependent binding energy values from the same experimental data. We attribute some of the difficulties in the determination of the binding energy to: (i) limited theoretical understanding of the van der Waals dispersion of graphite cleavage, (ii) the mis-match between the strong bending stiffness of the graphite-SiO2 cantilever and the weak asymptotic inter-layer forces that are integrated over to produce the binding energy. We find, however, that the data do support determination of a maximum inter-layer force that is relatively model independent. We conclude that the peak force per unit area is 1.1 ± 0.15 GPa for cleavage, and occurs at an inter-layer spacing of 0.377 ± 0.013 nm.
Polysulfone and Its Quaternary Phosphonium Derivative Composite Membranes with High Water Flux
Publisher: American Chemical Society (ACS)
Date: 25-03-2015
Temperature controlled invertible selectivity for adsorption of N 2 and CH4 by molecular trapdoor chabazites
Publisher: Royal Society of Chemistry (RSC)
Date: 2014
DOI: 10.1039/C4CC00269E
Abstract: We report an unusual operating regime for a chabazite zeolite in which the adsorption selectivity for N2 over CH4 inverts from being more selective for N2 at 253 K, to becoming less selective with increasing temperature and eventually becoming selective for CH4 over N2 above 293 K.
Non-equivalent zigzag edge stresses for 2D binary compound honeycomb nanoribbons
Publisher: IEEE
Date: 12-2012
Tunable auxetic properties in group-IV monochalcogenide monolayers
Publisher: American Physical Society (APS)
Date: 16-11-2018
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