Diffusion bonding of Cu atoms with molecular dynamics simulations

Molecular Dynamics and Stochastic Simulations of Surface Diffusion

Hydrogen-bonding structure and dynamics of aqueous carbonate species from car-parrinello molecular dynamics simulations.

A comprehensive Car-Parrinello molecular dynamics (CP-MD) study of aqueous solutions of carbonic acid (H(2)CO(3)), bicarbonate (HCO(3)(-)), carbonate (CO(3)(2-)), and carbon dioxide (CO(2)) provides new quantitative insight into the structural and dynamic aspects of the hydrogen-bonding environments for these important aqueous species and their effects on the structure, H-bonding, and dynamical...

Diffusion in liquids from molecular dynamics simulations | QuantumWise 2017 Documentation

Recovering position-dependent diffusion from biased molecular dynamics simulations.

All atom molecular dynamics (MD) models provide valuable insight into the dynamics of biophysical systems, but are limited in size or length by the high computational demands. The latter can be reduced by simulating long term diffusive dynamics (also known as Langevin dynamics or Brownian motion) of the most interesting and important user-defined parts of the studied system, termed collective v...

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations