ORCID Profile
0000-0002-7368-8104
Current Organisations
Gustave Roussy
,
Curtin University
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Nanotechnology | Ceramics | Materials Engineering
Ceramics |
Publisher: Elsevier BV
Date: 02-2016
Publisher: Hindawi Limited
Date: 24-03-2020
DOI: 10.1155/2020/6975968
Abstract: In this paper, the electromechanical behavior of lead zirconate-titanate ceramics (P51) has been characterized and modeled. The variation of the energy dissipation and peak electrical displacement of the P51 ceramic has been investigated in details. The total strain of P51 under cyclical loading consists of elastic deformation ( ε i j e ), immediate ferroelectric domain switching deformation ( ε i j d ), and time-dependent deformation ( ε i j c ). Thus, an expression for the energy dissipation of P51 can be theoretically derived. In addition, a practical method for calculating the dissipated energy has been proposed by integrating the curve of a hysteresis loop. The experimental results show that the peak electrical displacement and dissipated energy both decrease monotonously with the increase of the number of cycles. Furthermore, ferroelectric 90° domain switching was observed by X-ray diffraction (XRD) and the percentage of domain switching has been calculated by the variation of the peak intensity ratio of (002) to (200) at about 45 degrees. Then, grain debonding, crack, and crush were found around voids inside the specimen by using scanning electron microscope (SEM). It is indicated that switching of more capable-switch domains stimulates larger dissipated energy and a bigger peak electrical displacement at the initial cyclic loading. Finally, an exponential functional model has been proposed to simulate the peak evolution of electrical displacement based on the energy dissipation of P51 ceramics under cyclical load.
Publisher: Elsevier BV
Date: 06-2021
Publisher: American Society for Pharmacology & Experimental Therapeutics (ASPET)
Date: 13-07-2010
Abstract: Inhibitors of insulin-regulated aminopeptidase (IRAP) improve memory and are being developed as a novel treatment for memory loss. In this study, the binding of a class of these inhibitors to human IRAP was investigated using molecular docking and site-directed mutagenesis. Four benzopyran-based IRAP inhibitors with different affinities were docked into a homology model of the catalytic site of IRAP. Two 4-pyridinyl derivatives orient with the benzopyran oxygen interacting with the Zn(2+) ion and a direct parallel ring-stack interaction between the benzopyran rings and Phe544. In contrast, the two 4-quinolinyl derivatives orient in a different manner, interacting with the Zn(2+) ion via the quinoline nitrogen, and Phe544 contributes an edge-face hydrophobic stacking point with the benzopyran moiety. Mutagenic replacement of Phe544 with alanine, isoleucine, or valine resulted in either complete loss of catalytic activity or altered hydrolysis velocity that was substrate-dependent. Phe544 is also important for inhibitor binding, because these mutations altered the K(i) in some cases, and docking of the inhibitors into the corresponding Phe544 mutant models revealed how the interaction might be disturbed. These findings demonstrate a key role of Phe544 in the binding of the benzopyran IRAP inhibitors and for optimal positioning of enzyme substrates during catalysis.
Publisher: Informa UK Limited
Date: 2013
Publisher: Elsevier BV
Date: 2009
Publisher: Royal Society of Chemistry (RSC)
Date: 2014
DOI: 10.1039/C4RA06968D
Abstract: Good electronic conductivity and mechanical properties are obtained by introducing CNTs into an ANSO@CNTs anode material. The anode possesses a super cycling performance and a high rate capability because the porous structure facilitates liquid electrolyte diffusion into active materials.
Publisher: Elsevier BV
Date: 11-1995
Publisher: Elsevier BV
Date: 03-2015
Publisher: Wiley
Date: 29-12-2018
DOI: 10.1002/ART.40369
Abstract: Endoplasmic reticulum aminopeptidase 1 ( ERAP ‐1) and ERAP ‐2 , encoded on chromosome 5q15, trim endogenous peptides for HLA ‐mediated presentation to the immune system. Polymorphisms in ERAP 1 and/or ERAP 2 are strongly associated with several immune‐mediated diseases with specific HLA backgrounds, implicating altered peptide handling and presentation as prerequisites for autoreactivity against an arthritogenic peptide. Given the thorough characterization of disease risk–associated polymorphisms that alter ERAP activity, this study aimed instead to interrogate the expression effect of chromosome 5q15 polymorphisms to determine their effect on ERAP isoform and protein expression. RNA sequencing and genotyping across chromosome 5q15 were performed to detect genetic variants in ERAP 1 and ERAP 2 associated with altered total gene and isoform‐specific expression. The functional implication of a putative messenger RNA splice‐altering variant on ERAP ‐1 protein levels was validated using mass spectrometry. Polymorphisms associated with ankylosing spondylitis ( AS ) significantly influenced the transcript and protein expression of ERAP‐1 and ERAP‐2. Disease risk–associated polymorphisms in and around both genes were also associated with increased gene expression. Furthermore, key risk‐associated ERAP 1 variants were associated with altered transcript splicing, leading to allele‐dependent alternate expression of 2 distinct isoforms and significant differences in the type of ERAP ‐1 protein produced. In accordance with studies demonstrating that polymorphisms that increase aminopeptidase activity predispose to immune disease, the increased risk also attributed to increased expression of ERAP 1 and ERAP 2 supports the notion of using aminopeptidase inhibition to treat AS and other ERAP ‐associated conditions.
Publisher: Elsevier BV
Date: 09-2018
Publisher: AIP Publishing
Date: 15-10-2011
DOI: 10.1063/1.3651378
Abstract: In this paper, we proposed a non-destructive evaluation method combined digital image correlation with acoustic emission techniques. The method was used to in situ monitor interface failure and internal damage of brittle coating/ductile substrate systems with different size scales. The results show that there is a good relationship between digital image correlation and acoustic emission signals, which can be applied to judge cracking formation and coating delamination and to determine fracture toughness of a thermal barrier coating system subjected to bending.
Publisher: Elsevier BV
Date: 12-2011
DOI: 10.1016/J.BMCL.2011.09.109
Abstract: PDE4 inhibitors have been identified as therapeutic targets for a variety of conditions, particularly inflammatory diseases. We have serendipitously identified a novel class of phosphodiesterase 4 (PDE4) inhibitor during a study to discover antagonists of the parathyroid hormone receptor. X-ray crystallographic studies of PDE4D2 complexed to four potent inhibitors reveal the atomic details of how they inhibit the enzyme and a notable contrast to another recently reported thiophene-based inhibitor.
Publisher: Springer Science and Business Media LLC
Date: 23-01-2017
DOI: 10.1038/NCOMMS14188
Abstract: C-reactive protein (CRP) concentrations rise in response to tissue injury or infection. Circulating pentameric CRP (pCRP) localizes to damaged tissue where it leads to complement activation and further tissue damage. In-depth knowledge of the pCRP activation mechanism is essential to develop therapeutic strategies to minimize tissue injury. Here we demonstrate that pCRP by binding to cell-derived microvesicles undergoes a structural change without disrupting the pentameric symmetry (pCRP*). pCRP* constitutes the major CRP species in human-inflamed tissue and allows binding of complement factor 1q (C1q) and activation of the classical complement pathway. pCRP*–microvesicle complexes lead to enhanced recruitment of leukocytes to inflamed tissue. A small-molecule inhibitor of pCRP (1,6-bis(phosphocholine)-hexane), which blocks the pCRP–microvesicle interactions, abrogates these proinflammatory effects. Reducing inflammation-mediated tissue injury by therapeutic inhibition might improve the outcome of myocardial infarction, stroke and other inflammatory conditions.
Publisher: Springer Science and Business Media LLC
Date: 1995
DOI: 10.1007/BF00037390
Publisher: Elsevier BV
Date: 05-2021
Publisher: AIP Publishing
Date: 2023
DOI: 10.1063/5.0133129
Abstract: GaN is an excellent material choice for power devices due to its excellent properties such as super wide bandgap width and high electron mobility. However, the problem of temperature affects the thermo reliability and hinders the potential of GaN devices. In this paper, the electrical properties of GaN under temperature have been studied by the combination of numerical simulation and experimental research. The electric current change and electrical resistivity of polarized and depolarized GaN semiconductor s les were tested in an environment-test cabinet. Based on the influence of temperature, the expression of the resistivity curve vs temperature was established for polarized and depolarized GaN s les. It is shown that the resistivity model predictions are consistent with experimental results. The I–V characteristic curves under different temperatures were also measured. Thus, such a model is instructive to the reliable design of GaN high-temperature devices. The findings will be instructive to the optimal design of GaN electronic components.
Publisher: Trans Tech Publications, Ltd.
Date: 06-2010
DOI: 10.4028/WWW.SCIENTIFIC.NET/MSF.654-656.1578
Abstract: In the paper, the up-to-date advances in the statistical analysis of nano-mechanical measurements are briefly reviewed. It is shown that, by means of statistical methods such as a minimum information criterion, a better statistical model can be selected for quantifying the intrinsic mechanical properties of nanomaterials or extracting the optimal information from those imperfect experimental data obtained with recently available nano-mechanical testing techniques.
Publisher: ASTM International
Date: 30-07-2014
DOI: 10.1520/JTE20130074
Publisher: MDPI AG
Date: 20-02-2021
DOI: 10.3390/MA14041007
Abstract: The transmission of sulfate ions in concrete results in formation of calcium sulfoaluminate crystals due to chemical reactions. The expansion of calcium sulfoaluminate crystals is the main cause of concrete corrosion damage. In this study, ultrasonic analysis was used to detect the modulus change of concrete due to sulfate corrosion to obtain the basic law of corrosion damage evolution. An exponential growth model was developed for the internal expansion force based on the chemical reaction rate of calcium sulfoaluminate crystallization. Then, the evolution equation of the number density of microcracks was derived based on their initiation and balance conditions. Finally, a statistical model was developed for the concrete damage evolution by integrating the volume of microcracks. It is shown that the statistical evolution model can well characterize the evolution of concrete corrosion damage.
Publisher: Elsevier BV
Date: 2019
Publisher: AIP Publishing
Date: 08-07-2016
DOI: 10.1063/1.4958302
Abstract: Capacity fade of lithium-ion batteries induced by chemo-mechanical degradation during charge-discharge cycles is the bottleneck in design of high-performance batteries, especially high-capacity electrode materials. Stress generated due to diffusion-mechanical coupling in lithium-ion intercalation and deintercalation is accompanied by swelling, shrinking, and even micro-cracking. In this paper, we propose a theoretical model for a cylindrical nanowire electrode by combining the bond-order-length-strength and diffusion theories. It is shown that size and concentration have a significant influence on the stress fields in radial, hoop, and axial directions. This can explain why a smaller electrode with a huge volume change survives in the lithiation/delithiation process.
Publisher: Informa UK Limited
Date: 18-01-2016
Publisher: Elsevier BV
Date: 08-2012
Publisher: Informa UK Limited
Date: 2006
Publisher: Springer Science and Business Media LLC
Date: 25-06-2009
Publisher: Elsevier BV
Date: 12-2020
Publisher: Elsevier BV
Date: 07-2012
Publisher: Elsevier BV
Date: 02-2015
Publisher: Springer Science and Business Media LLC
Date: 22-02-2014
Publisher: Informa UK Limited
Date: 27-09-2020
Publisher: Elsevier BV
Date: 08-2010
Publisher: Elsevier BV
Date: 09-2015
Publisher: Springer Science and Business Media LLC
Date: 16-06-2016
DOI: 10.1038/SREP27877
Abstract: A theoretical explanation of a time-to-failure relation is presented, with this relationship "Equation missing" then used to describe the failure of materials. This provides the potential to predict timing ( t f − t ) immediately before failure by extrapolating the trajectory "Equation missing" as it asymptotes to zero with no need to fit unknown exponents as previously proposed in critical power law behaviors. This generalized relation is verified by comparison with approaches to criticality for volcanic eruptions and creep failure. A new relation based on changes with stress is proposed as an alternative expression of Voight’s relation, which is widely used to describe the accelerating precursory signals before material failure and broadly applied to volcanic eruptions, landslides and other phenomena. The new generalized relation reduces to Voight’s relation if stress is limited to increase at a constant rate with time. This implies that the time-derivatives in Voight’s analysis may be a subset of a more general expression connecting stress derivatives, and thus provides a potential method for forecasting these events.
Publisher: Elsevier BV
Date: 2015
Publisher: Elsevier BV
Date: 02-2015
Publisher: Springer Science and Business Media LLC
Date: 12-2000
DOI: 10.1007/PL00001087
Publisher: Elsevier BV
Date: 10-2010
Publisher: Elsevier BV
Date: 02-2017
DOI: 10.1016/J.JMBBM.2016.11.013
Abstract: The nanoscale elastic-plastic response of single crystal 4H-SiC has been investigated by nanoindentationwith a Berkovich tip. The hardness (H) and elastic modulus (E) determined in the load-independent region were 36±2GPa and 413±8GPa, respectively. The indentation size effect (ISE) of hardness within an indentation depth of 60nm was systematically analyzed by the Nix-Gao model. Pop-in events occurring at a depth of ~23nm with indentation loads of 0.60-0.65mN were confirmed to indicate the elastic-plastic transition of the crystal, on the basis of the Hertzian contact theory and Johnson's cavity model. Theoritically calculated maximum tensile strength (13.5GPa) and cleavage strength (33GPa) also affirms the deformation due to the first pop-in rather than tensile stresses. Further analyses of deformation behavior across the indent was done in 4H-SiC by a combined technique of focused ion beam and transmission electron microscope, revealing that slippage occurred in the (0001) plane after indentation.
Publisher: American Chemical Society (ACS)
Date: 25-03-2022
Publisher: Elsevier BV
Date: 08-2021
Publisher: Elsevier BV
Date: 03-2018
Publisher: Elsevier BV
Date: 2017
Publisher: IOP Publishing
Date: 07-2023
Abstract: Suspension waterjet peening is an emerging technology for surface modification. Coverage is a key factor affecting the integrity of a modified material surface, however such an experimental method that can be utilized for precise control has not yet been established. To determine the numerical value of coverage after surface peening treatment, In this paper, a coverage analytical method was proposed and then verified by the results through experiments. Furthermore, to explore the impact of high coverage on surface integrity, a large-scale coverage peening modification was performed on 18CrNiMo7-6 carburized steel specimens using a specialized suspension waterjet equipment. The results indicate that coverage has a significant impact on roughness and compressive residual stress field, with the highest improvement on surface and their maximum values reaching 51.6% and 24.7%, respectively. It is shown that the fatigue performance of the specimens can be significantly enhanced.
Publisher: Elsevier BV
Date: 04-2016
Publisher: Elsevier BV
Date: 2017
Publisher: Elsevier BV
Date: 06-2012
Publisher: Springer Science and Business Media LLC
Date: 23-08-2016
Publisher: Springer Science and Business Media LLC
Date: 09-1999
DOI: 10.1186/BF03351562
Publisher: Elsevier BV
Date: 2011
Publisher: Springer Science and Business Media LLC
Date: 21-10-2015
Publisher: Elsevier BV
Date: 09-2010
Publisher: Elsevier BV
Date: 04-2019
Publisher: American Physical Society (APS)
Date: 13-06-2002
Publisher: Elsevier BV
Date: 07-2012
Publisher: AIP Publishing
Date: 08-12-2008
DOI: 10.1063/1.3043458
Abstract: The fracture type differentiation, quantification, and source identification are desirable and yet intractable in the acoustic emission (AE) testing of a complex coating system. In this letter, a technique combining wavelet transform and conventional AE parameter analysis was developed to study the tensile failure process of thermal barrier coatings in real time. It is demonstrated that the failure of thermal barrier coatings originates from surface vertical cracking and follows interface cracking, and that the AE count increases with tensile load following a power law. The cracking source identified from AE signals agrees well with that observed by optical microscopy. This technique provides a powerful tool for the study of failure processes of a wide range of coatings and thin films.
Publisher: AIP Publishing
Date: 24-02-2020
DOI: 10.1063/1.5131388
Abstract: One-dimensional piezoelectric semiconductor (PSC) nanowires have been widely used in smart structures and devices however, few theoretical studies on their nano-size effects have been carried out. In this paper, a theoretical analysis of one-dimensional n-type PSC nanowires under an axial force was carried out, with consideration of the flexoelectric and strain gradient effects. Exact solutions were obtained based on the differential operator theory. The flexoelectric and strain gradient effects on the internal electromechanical field and carrier concentration have been discussed. It can be shown that the flexoelectric effect weakens the piezoelectricity of a PSC nanowire while the strain gradient has the opposite effect, with an litude enhancement that is dependent on the flexoelectric and inner scale coefficients.
Publisher: Elsevier BV
Date: 11-2007
Publisher: Springer Science and Business Media LLC
Date: 18-02-2016
Publisher: The Royal Society
Date: 08-2020
Abstract: Ductile metallic glass foams (DMGFs) are a new type of structural material with a perfect combination of high strength and toughness. Owing to their disordered atomic-scale microstructures and randomly distributed macroscopic voids, the compressive deformation of DMGFs proceeds through multiple nanoscale shear bands accompanied by local fracture of cellular structures, which induces avalanche-like intermittences in stress–strain curves. In this paper, we present a statistical analysis, including distributions of avalanche size, energy dissipation, waiting times and aftershock sequence, on such a complex dynamic process, which is dominated by shear banding. After eliminating the influence of structural disorder, we demonstrate that, in contrast to the mean-field results of their brittle counterparts, scaling laws in DMGFs are characterized by different exponents. It is shown that the occurrence of non-trivial scaling behaviours is attributed to the localized plastic yielding, which effectively prevents the system from building up a long-range correlation. This accounts for the high structural stability and energy absorption performance of DMGFs. Furthermore, our results suggest that such shear banding dynamics introduce an additional characteristic time scale, which leads to a universal gamma distribution of waiting times.
Publisher: Springer Science and Business Media LLC
Date: 12-2015
Publisher: American Geophysical Union (AGU)
Date: 04-2018
DOI: 10.1002/2018JB015591
Publisher: Elsevier BV
Date: 09-2008
Publisher: International Union of Crystallography (IUCr)
Date: 26-11-2015
DOI: 10.1107/S1399004715018519
Abstract: Pseudomonas aeruginosa is an opportunistic human pathogen for which new antimicrobial drug options are urgently sought. P. aeruginosa disulfide-bond protein A1 (PaDsbA1) plays a pivotal role in catalyzing the oxidative folding of multiple virulence proteins and as such holds great promise as a drug target. As part of a fragment-based lead discovery approach to PaDsbA1 inhibitor development, the identification of a crystal form of PaDsbA1 that was more suitable for fragment-soaking experiments was sought. A previously identified crystallization condition for this protein was unsuitable, as in this crystal form of PaDsbA1 the active-site surface loops are engaged in the crystal packing, occluding access to the target site. A single residue involved in crystal-packing interactions was substituted with an amino acid commonly found at this position in closely related enzymes, and this variant was successfully used to generate a new crystal form of PaDsbA1 in which the active-site surface is more accessible for soaking experiments. The PaDsbA1 variant displays identical redox character and in vitro activity to wild-type PaDsbA1 and is structurally highly similar. Two crystal structures of the PaDsbA1 variant were determined in complex with small molecules bound to the protein active site. These small molecules (MES, glycerol and ethylene glycol) were derived from the crystallization or cryoprotectant solutions and provide a proof of principle that the reported crystal form will be amenable to co-crystallization and soaking with small molecules designed to target the protein active-site surface.
Publisher: Elsevier BV
Date: 2015
Publisher: Elsevier BV
Date: 11-2004
Publisher: IOP Publishing
Date: 16-05-2017
Publisher: Elsevier BV
Date: 11-2013
Publisher: American Chemical Society (ACS)
Date: 22-09-2023
Publisher: Elsevier
Date: 2010
Publisher: The Electrochemical Society
Date: 2016
DOI: 10.1149/2.0251607JES
Publisher: AIP Publishing
Date: 03-04-2006
DOI: 10.1063/1.2192151
Abstract: The normal grain growth in volume-conserved two-phase nanocrystalline materials is studied using a modified Potts model, in which the grain boundary migration is driven by the interfacial energy between two phases and the grain boundary energy inside each phase. Monte Carlo simulation results show that the grain growth of one phase is constrained by the presence of the other phase. The power-law grain growth kinetics with an almost temperature-independent exponent of 0.16±0.01 (0.5 in a pure single-phase system) is predicted for two immiscible phases, which is in agreement with experimental observations.
Publisher: Informa UK Limited
Date: 02-2005
Publisher: AIP Publishing
Date: 19-05-2008
DOI: 10.1063/1.2927304
Abstract: In a recent letter, Barber, Andrews, Schadler, and Wagner, Appl. Phys. Lett. 87, 203106 (2005). indicated that Weibull–Poisson statistics could accurately model the nanotube tensile strength data, and then concluded that the apparent strengthening mechanism in a multiwalled carbon nanotube (MWCNT) grown by chemical vapor deposition (CVD) is most likely caused by an enhanced interaction between the walls of the nanotube. In this comment, we show that their conclusion seems to be inconsistent with the assumption introduced in the data analysis by using a two-parameter Weibull distribution. Further statistical analysis provides a new explanation on the scattered strengths of MWCNTs. The effectiveness of Weibull–Poisson statistics at nanoscales is also discussed.
Publisher: Springer Science and Business Media LLC
Date: 13-03-2014
DOI: 10.1038/NRC3690
Abstract: Historically, targeting protein-protein interactions with small molecules was not thought possible because the corresponding interfaces were considered mostly flat and featureless and therefore 'undruggable'. Instead, such interactions were targeted with larger molecules, such as peptides and antibodies. However, the past decade has seen encouraging breakthroughs through the refinement of existing techniques and the development of new ones, together with the identification and exploitation of unexpected aspects of protein-protein interaction surfaces. In this Review, we describe some of the latest techniques to discover modulators of protein-protein interactions and how current drug discovery approaches have been adapted to successfully target these interfaces.
Publisher: Elsevier BV
Date: 2011
Publisher: Elsevier BV
Date: 10-2011
Publisher: Elsevier BV
Date: 07-2016
Publisher: Springer Science and Business Media LLC
Date: 12-2017
Publisher: Elsevier BV
Date: 02-1994
Publisher: The Electrochemical Society
Date: 04-12-2014
DOI: 10.1149/2.0011502EEL
Publisher: Elsevier BV
Date: 03-2011
Publisher: Elsevier BV
Date: 10-2022
Publisher: Springer Science and Business Media LLC
Date: 09-2008
Publisher: Springer Science and Business Media LLC
Date: 18-04-2012
Publisher: Walter de Gruyter GmbH
Date: 2015
Abstract: Erosion of thermal barrier coatings occurs when atmospheric or carbon particles from the combustion chamber are ingested into aviation turbine engines. To understand the influence of erosion on the service life of thermal barrier coatings, we introduce the erosion and crack propagation models, and then by using finite element simulations, determine the relationship between the penetrating depth, the maximum principle stress and impingement variables such as velocity and angle. It is shown that cracks nucleate and extend during the erosion process and the length of a crack increases with the increase of the particle velocity and impact angle.
Publisher: Elsevier BV
Date: 09-2016
Publisher: Elsevier BV
Date: 11-2010
Publisher: Elsevier BV
Date: 2017
Publisher: Elsevier BV
Date: 05-2020
Publisher: Elsevier BV
Date: 10-2013
Publisher: American Scientific Publishers
Date: 04-2016
Abstract: SnO 2 is considered as one of the most promising anode materials for next generation lithium-ion batteries, however, how to build energetic SnO 2 -based electrode architectures has still remained a big challenge. In this article, we developed a facile method to prepare SnO 2 /reduced graphene oxide (RGO) nanocomposite for an anode material of lithium-ion batteries. It is shown that, at the current density of 0.25 A·g −1 , SnO 2 /RGO has a high initial capacity of 1705 mAh·g −1 and a capacity retention of 500 mAh·g −1 after 50 cycles. The total specific capacity of SnO 2 /RGO is higher than the sum of their pure counterparts, indicating a positive synergistic effect on the electrochemical performance.
Publisher: Elsevier BV
Date: 08-2020
Publisher: Elsevier BV
Date: 08-2018
Publisher: Elsevier BV
Date: 06-2017
Publisher: MDPI AG
Date: 23-07-2019
DOI: 10.3390/MA12142338
Abstract: Sulfate attack tests were performed on concrete s les with three water-to-cement ratios, and micro-crack growth patterns on concrete surfaces were recorded. The expansive stress and crack nucleation caused by delayed ettringite formation (DEF) were studied using X-ray diffraction and scanning electron microscopy. By means of a digital image processing technology, fractal dimensions of surface cracking patterns were determined, which monotonously increase during corrosion. Moreover, it is shown that the change of fractal dimensions is directly proportional to accumulation of DEF, and therefore, a simple theoretical model could be proposed to describe the micro-crack evolution in concretes under sulfate attack.
Publisher: American Chemical Society (ACS)
Date: 18-06-2019
Abstract: The Co doping effects on the interfacial strength of Sn electrode-collector interface for lithium-ion batteries are investigated by using first-principles calculations. The results demonstrate that by forming strong chemical bonds with interfacial Sn, Li, and Cu atoms, Co doping in the interface region can enhance interfacial strengths and stabilities during lithiation. With doping, the highest strengths of Sn/Cu (1.74 J m
Publisher: Springer Science and Business Media LLC
Date: 10-11-2017
DOI: 10.1038/S41598-017-15700-2
Abstract: As concrete and mortar materials widely used in structural engineering may suffer dynamic loadings, studies on their mechanical properties under different strain rates are of great importance. In this paper, based on splitting tests of Brazilian discs, the tensile strength and failure pattern of concrete and mortar were investigated under quasi-static and dynamic loadings with a strain rate of 1–200 s −1 . It is shown that the quasi-static tensile strength of mortar is higher than that of concrete since coarse aggregates weaken the interface bonding strength of the latter. Numerical results confirmed that the plane stress hypothesis lead to a lower value tensile strength for the cylindrical specimens. With the increase of strain rates, dynamic tensile strengths of concrete and mortar significantly increase, and their failure patterns change form a single crack to multiple cracks and even fragment. Furthermore, a relationship between the dynamic increase factor and strain rate was established by using a linear fitting algorithm, which can be conveniently used to calculate the dynamic increase factor of concrete-like materials in engineering applications.
Publisher: Elsevier BV
Date: 2015
Publisher: CSIRO Publishing
Date: 2013
DOI: 10.1071/CH13280
Abstract: The design of a suitable library is an essential prerequisite to establish a fragment-based screening capability. Several pharmaceutical companies have described their approaches to establishing fragment libraries however there are few detailed reports of both design and analysis of performance for a fragment library maintained in an academic setting. Here we report our efforts towards the design of a fragment library for nuclear magnetic resonance spectroscopy-based screening, demonstrate the performance of the library through analysis of 14 screens, and present a comparison to previously reported fragment libraries.
Publisher: CSIRO Publishing
Date: 2014
DOI: 10.1071/CH14397
Abstract: Phosphodiesterase 4 (PDE4), the primary cyclic AMP-hydrolysing enzyme in cells, is a promising drug target for a wide range of mental disorders including Alzheimer's and Huntington's diseases, schizophrenia, and depression, plus a range of inflammatory diseases including chronic obstructive pulmonary disease, asthma, and rheumatoid arthritis. However, targeting PDE4 is complicated by the fact that the enzyme is encoded by four very closely related genes, together with 20 distinct isoforms as a result of mRNA splicing, and inhibition of some of these isoforms leads to intolerable side effects in clinical trials. With almost identical active sites between the isoforms, X-ray crystallography has played a critical role in the discovery and development of safer PDE4 inhibitors. Here we describe our discovery of a novel class of highly potent PDE4 via a ‘virtuous’ cycle of structure-based drug design and serendipity.
Publisher: American Chemical Society (ACS)
Date: 03-09-2013
DOI: 10.1021/NL402180K
Abstract: Quantitative mechanical testing of single-crystal GaAs nanowires was conducted using in situ deformation transmission electron microscopy. Both zinc-blende and wurtzite structured GaAs nanowires showed essentially elastic deformation until bending failure associated with buckling occurred. These nanowires fail at compressive stresses of ~5.4 GPa and 6.2 GPa, respectively, which are close to those values calculated by molecular dynamics simulations. Interestingly, wurtzite nanowires with a high density of stacking faults fail at a very high compressive stress of ~9.0 GPa, demonstrating that the nanowires can be strengthened through defect engineering. The reasons for the observed phenomenon are discussed.
Publisher: Springer Science and Business Media LLC
Date: 06-05-2016
Publisher: Royal Society of Chemistry (RSC)
Date: 2016
DOI: 10.1039/C5RA27817A
Abstract: In this paper, a kinetic model is proposed that combines lithium ion diffusion through a lithiated phase with chemical reaction at the interface between lithiated amorphous and crystalline silicon.
Publisher: Elsevier BV
Date: 04-2019
Publisher: Wiley
Date: 26-12-2015
DOI: 10.1002/PRO.2604
Publisher: Elsevier BV
Date: 02-2021
Publisher: Alcohol Research Documentation, Inc.
Date: 05-2019
Publisher: MDPI AG
Date: 18-12-2019
DOI: 10.3390/APP10010027
Abstract: The high risk of metro tunnels that are underneath buildings in a water-rich layer has received much attention. The base slab of an upper structure deforms due to frost heave and settlement, which needs to be predicted before freezing and excavation. In this paper, simulation experiments with a similarity ratio of 1/25 were performed based on an engineering project where two tunnels underpass a running station through an artificial ground freezing method. The displacement of upper structures was analyzed under simultaneous and sequential freezing modes, with a simple formula proposed to estimate the frost heave in closely underpassing projects. It is shown that, under freezing and excavation stages, the base slab displacement displays a zigzag shape. These results are instructive to the construction of underpassing projects in a water-rich layer.
Publisher: Elsevier BV
Date: 2015
Publisher: Elsevier BV
Date: 11-2012
Publisher: Elsevier BV
Date: 12-2022
Publisher: Public Library of Science (PLoS)
Date: 27-03-2017
Publisher: Elsevier BV
Date: 07-2017
Publisher: Elsevier BV
Date: 12-2019
Publisher: Elsevier BV
Date: 03-2023
Publisher: MDPI AG
Date: 26-01-2023
DOI: 10.3390/MA16031080
Abstract: In this paper, we propose a one-dimensional model that combines photoelectricity, piezoelectricity, and photothermal effects. The influence of ultraviolet light on the electromechanical coupling properties of GaN nanowires is investigated. It is shown that, since the ultraviolet photon energy is larger than the forbidden gap of GaN, the physical fields in a GaN nanowire are sensitive to ultraviolet. The light-induced polarization can change the magnitude and direction of a piezoelectric polarization field caused by a mechanical load. Moreover, a large number of photogenerated carriers under photoexcitation enhance the current density, whilst they shield the Schottky barrier and reduce rectifying characteristics. This provides a new theoretical nanoarchitectonics approach for the contactless performance regulation of nano-GaN devices such as photoelectric sensors and ultraviolet detectors, which can further release their great application potential.
Publisher: SAGE Publications
Date: 13-10-2021
Abstract: In this paper, taking the exact electric boundary conditions into account, we propose a double iteration method to analyze a crack problem in a two-dimensional piezoelectric semiconductor. The method consists of a nested loop process with internal and outside circulations. In the former, the electric field and electron density in governing equations are constantly modified with the fixed boundary conditions on crack face and the crack opening displacement while in the latter, the boundary conditions on crack face and the crack opening displacement are modified. Such a method is verified by numerically analyzing a crack with an impermeable electric boundary condition. It is shown that the electric boundary condition on crack face largely affects the electric displacement intensity factor near a crack tip in piezoelectric semiconductors. Under exact crack boundary conditions, the variation tendency of the electric displacement intensity factor versus crack size is quite different from that under an impermeable boundary condition. Thus, exact crack boundary conditions should be adopted in analysis of crack problems in a piezoelectric semiconductor.
Publisher: Elsevier BV
Date: 06-1998
Publisher: Elsevier BV
Date: 10-2013
Publisher: Elsevier BV
Date: 06-2019
Publisher: AIP Publishing
Date: 22-04-2021
DOI: 10.1063/5.0038782
Abstract: In this paper, the governing equation of a piezoelectric semiconductor (PSC) is derived after a consideration of flexoelectricity and the strain gradient effect. A one-dimensional first-order beam model is obtained through integration across its section. Based on this model, theoretical analysis is carried out for a cantilever PSC nanowire subjected to a time-harmonic transverse shear force. The effects of flexoelectricity and the strain gradient on bending vibration characteristics are investigated, including the natural frequencies and distributions of physical quantities. The results show that the strain gradient effect on the natural frequency and stiffness of a PSC nanowire is greater than that of flexoelectricity, while with regard to the influence on electric potential and carrier concentration, the reverse is true. Our findings shed light on the design and optimization of PSC devices such as energy harvesters at the nanoscale.
Publisher: IOP Publishing
Date: 23-03-2017
Abstract: There is a long standing contradiction on the tensile response of zinc oxide nanowires between theoretical prediction and experimental observations. Although it is proposed that there is a ductile behavior dominated by phase transformation, only an elastic deformation and brittle fracture was witnessed in experiments. Using molecular dynamics simulations, we clarified that, as the lateral dimension of zinc oxide nanowires increases to a critical value, an unambiguous ductile-to-brittle transition occurs. The critical value increases with decreasing the strain rate. Factors including planar defects and surface contamination induce brittle fracture prior to the initiation of phase transformation. These findings are consistent with previous atomistic standpoints and experimental results.
Publisher: Walter de Gruyter GmbH
Date: 06-2011
DOI: 10.3139/146.110521
Publisher: Elsevier BV
Date: 10-2014
Publisher: Springer Science and Business Media LLC
Date: 29-01-2016
Publisher: Elsevier BV
Date: 04-2014
Publisher: IOP Publishing
Date: 16-06-2015
Publisher: Informa UK Limited
Date: 2005
Publisher: Springer Science and Business Media LLC
Date: 21-11-2008
Publisher: Springer Science and Business Media LLC
Date: 16-09-2015
Publisher: Informa UK Limited
Date: 12-2006
Publisher: American Physical Society (APS)
Date: 11-01-1999
Publisher: Elsevier BV
Date: 05-2012
Publisher: Wiley
Date: 06-2002
Publisher: Elsevier BV
Date: 08-2015
Publisher: Elsevier BV
Date: 2018
Publisher: MDPI AG
Date: 17-09-2023
DOI: 10.3390/MA16186247
Publisher: Elsevier BV
Date: 02-0100
Publisher: Alcohol Research Documentation, Inc.
Date: 05-2019
Publisher: SAGE Publications
Date: 22-08-2017
Abstract: The injection molding process of short fiber-reinforced polymer composites was investigated using smoothed particle hydrodynamics method. The polymer melt was modeled as a power law fluid, and the fibers were considered as rigid bodies. The flow behavior of short fiber-reinforced polymer composite melt and the motion and orientation of fibers were studied. The results showed that U-shaped fountain flow was generated at the flow front, and the center of the flow front gradually sank during the injection molding process fibers were aligned to the flow direction in the cavity and near the wall in the sprue, and fibers accumulated at some points in the cavity. Additionally, the initial fiber configuration in the model influenced the final fiber orientation slightly. It was also found that the fiber orientation factor increased with the increase of fiber aspect ratio, and decreased with the increase of fiber content.
Publisher: Elsevier BV
Date: 10-2013
Publisher: Elsevier BV
Date: 08-2012
Publisher: AIP Publishing
Date: 2016
DOI: 10.1063/1.4940131
Abstract: Fracture and pulverization induced by large stress during charging and discharging may lead to the loss of electrical contact and capacity fading in Sn anode materials. A good understanding of mechanical properties is necessary for their optimal design under different lithiation states. On the basis of first-principles calculations, we investigate the stress-strain relationships of Li–Sn alloys under tension. The results show that the ideal tensile strengths of Li–Sn alloys vary as a function of Li concentration, and with the increase of Li+ concentration, the lowest tensile strength decreases from 4.51 GPa (Sn) to 1.27 GPa (Li7Sn2). This implies that lithiation weakens the fracture resistance of Li–Sn alloys.
Publisher: Elsevier BV
Date: 03-2018
Publisher: Royal Society of Chemistry (RSC)
Date: 2015
DOI: 10.1039/C5RA04685H
Abstract: Focusing on the failure mechanism of active materials during charging–discharging, the mechanical properties of Li–Sn alloys are studied by density functional theory, including elastic moduli, Poisson's ratio, anisotropy, and brittleness-ductility.
Publisher: Elsevier BV
Date: 05-2016
Publisher: Elsevier BV
Date: 05-2013
Publisher: Elsevier BV
Date: 05-2011
Publisher: American Physical Society (APS)
Date: 19-08-2005
Start Date: 2009
End Date: 12-2015
Amount: $300,000.00
Funder: Australian Research Council
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