Shape-Dependent Aggregation of Silver Particles by Molecular Dynamics Simulation

Investigation of Melting by Molecular Dynamics Simulation

The melting of a 64 ion microcrystal of KCI was studied by means of a molecular dynamics computer simulation. We used a central pair interaction with an inverse power law repulsion. The thermodynamics, kinetic and structural properties such as melting temperature, latent heat, mean square displacement, diffusion constant, radial distribution function and bond angle distribution are calculated. ...

Removal of Heavy Metal Particles by LTJ, ANA, SVR, BEC and MER zeolites particles: A Molecular Dynamics Simulation Study

In present study, molecular dynamics simulation of Cadmium (II), Lead (II) and Copper (II) removal from aqueous electrolyte solutions using the ion-exchange process with the zeolite particles was done. The results showed that, most of the particles had the highest affinity of ion exchanging with Lead (II) and the lowest affinity with Copper (II). The calculated mean ion-exchange ratios showed t...

removal of heavy metal particles by ltj, ana, svr, bec and mer zeolites particles: a molecular dynamics simulation study

in present study, molecular dynamics simulation of cadmium (ii), lead (ii) and copper (ii) removal from aqueous electrolyte solutions using the ion-exchange process with the zeolite particles was done. the results showed that, most of the particles had the highest affinity of ion exchanging with lead (ii) and the lowest affinity with copper (ii). the calculated mean ion-exchange ratios showed t...

Molecular Simulation of Asphaltene Aggregation in Crude Oil by Monte Carlo Method

Planar Molecular Dynamics Simulation of Au Clusters in Pushing Process

Based on the fact the manipulation of fine nanoclusters calls for more precise modeling, the aim of this paper is to conduct an atomistic investigation for interaction analysis of particle-substrate system for pushing and positioning purposes. In the present research, 2D molecular dynamics simulations have been used to investigate such behaviors. Performing the planar simulations can provide a ...