Journal ArticleDOI
Rapid estimation of elastic constants by molecular dynamics simulation under constant stress
TLDR
In this article, an efficient simulation approach under constant external stress and temperature, modifying Parrinello-Rahman (PR) method using useful sampling techniques developed recently, such as massive Nos\'e-Hoover chain method and hybrid Monte Carlo method, was proposed.Abstract:
Molecular simulations, when they are used to understand properties characterizing the mechanical strength of solid materials, such as stress-strain relation or Born stability criterion, by using elastic constants, are sometimes seriously time consuming. In order to resolve this problem, we propose an efficient simulation approach under constant external stress and temperature, modifying Parrinello-Rahman (PR) method using useful sampling techniques developed recently---massive Nos\'e-Hoover chain method and hybrid Monte Carlo method. Test calculations on the Ni crystal employing the embedded atom method have shown that our method greatly improved the efficiency in sampling the elastic properties compared with the conventional PR method.read more
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The structure of interfacial water on gold electrodes studied by x-ray absorption spectroscopy
Juan-Jesús Velasco-Vélez,Cheng Hao Wu,Tod A. Pascal,Liwen F. Wan,Jinghua Guo,David Prendergast,Miquel Salmeron,Miquel Salmeron +7 more
TL;DR: Using x-ray absorption spectroscopy (XAS), the structure of water near gold electrodes and its bias dependence was probed, revealing that the interfacial water molecules have a different structure from those in the bulk.
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How van der Waals interactions determine the unique properties of water
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On the inner workings of Monte Carlo codes
TL;DR: State-of-the-art Monte Carlo techniques for computing fluid coexistence properties (Gibbs simulations) and adsorption simulations in nanoporous materials such as zeolites and metal–organic frameworks are reviewed.
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Entropy and the driving force for the filling of carbon nanotubes with water
TL;DR: Simulations with structureless coarse-grained water models reveal that the observed free energies and sequence of transitions arise from the tetrahedral structure of liquid water, a broad theoretical basis for understanding water transport through CNTs and other nanostructures important in nanofluidics, nanofiltrations, and desalination.
Journal ArticleDOI
Phonon dispersion measured directly from molecular dynamics simulations
TL;DR: It is found that the proposed method is capable of yielding the phonon dispersion accurately, while taking into account the anharmonic effect on phonons simultaneously, and the resultant phonons therefore reflect the finite temperature effect simultaneously.
References
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