Control-volume representation of molecular dynamics

Molecular Dynamics Simulation of Potassium Chloride Melting (II. Constant Volume and Constant Pressure Simulation of Filled System)

We have used a simple ionic potential to simulate the melting of KCI pseudo-infinite crystal. Two MD simulations, one with constant Volume and the other with constant pressure condition are performed. These results are compared with the previous micro-sample simulation results. In the constant volume simulation the melting temperature increase substantially with increasing pressure. A method fo...

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. ...

Molecular Dynamics at Constant Pressure: Allowing the System to Control Volume Fluctuations via a "Shell" Particle

Since most experimental observations are performed at constant temperature and pressure, the isothermal-isobaric (NPT ) ensemble has been widely used in molecular simulations. Nevertheless, the NPT ensemble has only recently been placed on a rigorous foundation. The proper formulation of the NPT ensemble requires a “shell” particle to uniquely identify the volume of the system, thereby avoiding...

Space-timE RePresentation, Imaging and cellular dynamics of molecular COmplexes

Space-timE RePresentation, Imaging and cellular dynamics of molecular COmplexes