Non-equilibrium MD modeling and simulation to extract mechanical properties of copper nanoparticles under ultra-high strain rate loadingNanoparticlesMolecular dynamicsTensile propertiesCompressive propertiesYield strengthYoung’s modulusMolecular dynamics (MD) simulations have been carried out to evaluate the ...
We review a dynamical approach to non‐equilibrium MD (D‐NEMD). We show how, using a proper simulation setup, is possible to treat interesting cases in which the initial condition is a stationary non‐equilibrium state produced by a suitable dynamical system. We then extend the class of non...
Now the non-equilibrium MD simulations are frequently used to study the gas flow characteristic at nanoscale. In the non-equilibrium MD simulations, one force which is several magnitude orders larger than the actual force was added on all gas molecules. Its very necessary to study whether such ...
5. Note that we are not able to distinguish between the interfacial and dilatational effects within our non-equilibrium MD simulations. Instead, we fit the MD data by adjusting η and η2. The ratio η2/η determines the sensitivity of 〈v(x)〉L to L. If η2/η ~ 1, then the...
1011 K s−1,1012 K s−1,1013 K s−1, and instant quench (more MD data are shown inSupplementary Fig. 3). Yellow curve is the extracted equilibrium line from MD data. To reproduce the equilibrium line through equation (7), the expectedWandμshould have the forms of...
Grand-canonical molecular dynamics simulations powered by a hybrid 4D nonequilibrium MD/MC method: Implementation in LAMMPS and applications to electrolyte solutions However, grand-canonical simulations are often computationally demanding in condensed phases. A promising method [L. Belloni, J. Chem. Phys...
We review our quantum chemical molecular dynamics (QM/MD)-based studies of carbon nanostructure formation under nonequilibrium conditions that were conducted over the past 10+ years. Fullerene, carbon nanotube, and graphene formation were simulated on th
Nonequilibrium molecular dynamics (NEMD) simulations have been used to examine the structure and friction of stearic acid films adsorbed on iron surfaces with nanoscale roughness. The effect of pressure, stearic acid coverage, and level of surface roughness were investigated. The direct contact of asp...
The previous SAMPL challenge (SAMPL6) [5] contained an additional SAMPLing sub-challenge [7], where we took part by probing the sampling efficiency of the non-equilibrium alchemical free energy calculation approach for the absolute binding free energies of host–guest systems. Previously, we have...
Advanced modelling with DFT, time-dependent DFT and QM/MM MD62 will have to be extensively employed to assist the mechanistic interpretations of the observations. Preliminary QM/MM (solute/solvent) equilibrium MD simulations of [1RuII ¼ 1CoIII (LS)] and [2RuIII ¼ 4CoII (HS)] can ...