Molecular dynamics simulations of substitutional diffusion

Molecular Dynamics and Stochastic Simulations of Surface Diffusion

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...

Molecular dynamics studies of straight-chain alkanes diffusion in SiO2 ceramic versus Bosanquet formula

Molecular Dynamics (MD) simulations were applied to calculate self-diffusion coefficients (Di ) and heats of adsorption for ethane, propane and n-butane. The simulations were done in temperature range of 300-525 K for various concentrations inside the pores of silicalite type zeolite. The calculated values of self-diffusion coefficients and heats of adsorption resulted from the current wo...

Molecular dynamics simulations.

Molecular dynamics simulations have become a standard tool for the investigation of biomolecules. Simulations are performed of ever bigger systems using more realistic boundary conditions and better sampling due to longer sampling times. Recently, realistic simulations of systems as complex as transmembrane channels have become feasible. Simulations aid our understanding of biochemical processe...