Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins
In this review we focus on the determination of phase diagrams by computer simulation, with
particular attention to the fluid–solid and solid–solid equilibria. The methodology to compute …
particular attention to the fluid–solid and solid–solid equilibria. The methodology to compute …
Spall fracture: methodological aspects, mechanisms and governing factors
GI Kanel - International journal of fracture, 2010 - Springer
The dynamic tensile strength of materials at load durations of a few microseconds or less is
studied by analyzing the spall phenomena under shock pulse loading. The paper is devoted …
studied by analyzing the spall phenomena under shock pulse loading. The paper is devoted …
Determining the three-phase coexistence line in methane hydrates using computer simulations
Molecular dynamics simulations have been performed to estimate the three-phase (solid
hydrate-liquid water-gaseous methane) coexistence line for the water-methane binary …
hydrate-liquid water-gaseous methane) coexistence line for the water-methane binary …
The thickness of a liquid layer on the free surface of ice as obtained from computer simulation
Molecular dynamic simulations were performed for ice I h with a free surface by using four
water models, SPC/E, TIP4P, TIP4P/Ice, and TIP4P/2005. The behavior of the basal plane …
water models, SPC/E, TIP4P, TIP4P/Ice, and TIP4P/2005. The behavior of the basal plane …
Machine learning-assisted MD simulation of melting in superheated AlCu validates the Classical Nucleation Theory
The validity of the Classical Nucleation Theory (CNT), the standard tool for describing and
predicting nucleation kinetics in metastable systems, has been under scrutiny for almost a …
predicting nucleation kinetics in metastable systems, has been under scrutiny for almost a …
Plasticity driven growth of nanovoids and strength of aluminum at high rate tension: Molecular dynamics simulations and continuum modeling
VS Krasnikov, AE Mayer - International Journal of Plasticity, 2015 - Elsevier
In this paper the initial stage of nanovoids growth in monocrystal aluminum is studied with
molecular dynamics simulations. The dependencies of critical negative pressure in …
molecular dynamics simulations. The dependencies of critical negative pressure in …
Standards for molecular dynamics modelling and simulation of relaxation
An attempt is made to formulate a set of requirements for simulation and modelling of
relaxation in dense media. Each requirement is illustrated by examples of numerical …
relaxation in dense media. Each requirement is illustrated by examples of numerical …
Theory and molecular dynamics modeling of spall fracture in liquids
The model of fracture of liquid under tension is developed. It is based on the “nucleation-and-
growth” approach introduced initially by DR Curran [Phys. Rep. 147, 253 (1987)]. PRPLCM …
growth” approach introduced initially by DR Curran [Phys. Rep. 147, 253 (1987)]. PRPLCM …
Melting and superheating of sI methane hydrate: Molecular dynamics study
Melting and decay of the superheated sI methane structure are studied using molecular
dynamics simulation. The melting curve is calculated by the direct coexistence simulations in …
dynamics simulation. The melting curve is calculated by the direct coexistence simulations in …
Cavitation in liquid metals under negative pressures. Molecular dynamics modeling and simulation
An approach to study cavitation in stretched liquids via molecular dynamics (MD) simulation
is presented. It is based on the stochastic properties of MD and allows one to study …
is presented. It is based on the stochastic properties of MD and allows one to study …