large-scale atomistic simulations
Large-scale atomistic simulations of nanostructured materials based on divide-and-conquer density functional theory
... for large- scale DC-DFT simulations, we have next selected metal/water systems to suggest a possible nano- technology-based solution to this ...MD simulations based on the conventional DFT ...
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A single nucleotide resolution model for large-scale simulations of double stranded DNA
... fully atomistic models for double-stranded (ds) DNA are available in the ...where large collections of atoms or molecules are represented by single units, allows larger systems to be simulated for longer at ...
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Atomistic Simulations of Material Properties under Extreme Conditions
... the atomistic details and can be applied to larger system size and longer time ...atomic simulations, such as solubility parameters for ...a large system over a rather long time based on the known ...
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A framework for machine learning augmented multiscale atomistic simulations on parallel supercomputers
... methods, large-scale teaching datasets can be generated by combining data from any compatible set of calculations, and results from separate simulations across different projects can be integrated in ...
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Atomistic simulations to micro-mechanisms of adhesion in automotive applications
... used atomistic modeling methods. When the atomistic models were constructed, and suitable methodologies were selected, the objective was not to simulate exactly the experimental or real conditions, and not ...
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Atomistic-object kinetic Monte Carlo simulations of irradiation damage in tungsten
... scale nodes is one-to-one rather than many-to-one. For the former to be true, then only one relaxed configuration of atoms maps to a particular set of fine- scale nodes, and a small displacement of the ...
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Large-scale multiscale modeling of phase transformation in nanocrystalline materials: Atomistic and Phase-Field methods
... mesoscopic simulations are shown in Figure 9 for four different initial grain ...scopic simulations do not give the types of crystal unit cell ...scopic simulations cannot predict the observed ...
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Study of Materials Deformation in Nanometric Cutting by Large scale Molecular Dynamics Simulations
... nanometer scale. At this length scale, atomistic simulation is a very useful tool to study the cutting ...study, large- scale molecular dynamics (MD) simulations with the model ...
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Atomistic simulations on the interface bonding between aluminum and silicon surfaces.
... size scale effect, which is the basis o f strain gradient ...size scale effect will also cause the local stresses to be much higher than experimental observations on large scale samples ...
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Atomistic simulations of plasticity in nanocrystalline alloys
... length scale of normal GB motion, ∆r ≈ 0 ...a large area but rather occurring through the successive movements of small fractions as suggested by Cahn et ...The atomistic processes, leading to normal ...
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Large-scale temperature response to external forcing in simulations and reconstructions of the last millennium
... 4 Hemispheric and global reconstructed temperatures This section presents the set of hemispheric and global re- constructions considered in this study to update and dis- cuss new evidence since Jansen et al. (2007). ...
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Large-scale development, characterization, and cross-amplification of EST–SSR markers in Chinese chive
... In crop research, SSR markers are an important tool for genetic and breeding studies, such as QTL identification (Zhang et al., 2009; Liu et al., 2010b, 2011b) and genetic diversity analysis (Liu et al., 2013; Zhu et ...
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Quantitiative Modeling Of Oxygen Precipitation In Silicon
... Among the most prevalent microdefects found in silicon crystals are nanoscale voids and oxide precipitates. Oxide precipitates, in particular, are critically important because they provide gettering sites for highly ...
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C. R. Stoldt, K. J. Caspersen, M. C. Bartelt, Cynthia J. Jenks, James W. Evans, and Patricia A. Thiel
... the atomistic mechanisms underly this behavior: the existence of a small step-edge barrier inhibiting diffusive downward transport; “downward funneling” of atoms deposited at step edges and microprotrusions ...
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Atomistic Simulations of Materials: Methods for Accurate Potentials and Realistic Time-Scales
... It is also instructive to compare our algorithm with other realistic time-scale algo- rithms for studying dislocation nucleation. Two algorithms that have been recently used to model temperature-dependence of the ...
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Towards large-scale three-dimensional blood flow simulations in realistic geometries
... In this paper, we use recent developments which allow to operate on large-scale parallel infrastructures. The general strategy used is parallel data framework using MPI and thanks to DSEL the MPI ...
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Mechanical Deformation Mechanisms and Properties of Prion Fibrils Probed by Atomistic Simulations
... fibril, we study the tensile deformation behaviors of prion and non-prion fibrils using SMD simulations. Figure 2 shows the stress-strain curves of prion and non-prion fibrils, respectively. It is shown that for a ...
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Different interface orientations of pentacene and PTCDA induce different degrees of disorder
... In our work, the morphology of interfaces between pentacene [8] and PTCDA [9] was analyzed (Figure 1a). Both molecules form different crystal modifications. Pen- tacene is known to have a high temperature (HT) and a low ...
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Molecular dynamics simulation of humic substances
... a large proportion of the con- taminants detected in the environment ...dynamics simulations of the binding of the antimicrobial ciprofloxacin by ...The simulations showed that the ciprofloxacin-HS ...
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Molecular Simulations of Protein-Induced Membrane Remodeling
... These simulations show that the peptide induces a meniscus which depletes water from the peptide and encourages bilayer fusion, thus explaining experiments which show that these peptides can induce a transition ...
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