Multiscale computational approach that combines different methods to study laser ablation phenomenon is presented. The methods include the molecular dynamics (MD) breathing sphere model for simulation of the initial stage of laser ablation, a combined MD finite element method (FEM) approach for simulation of propagation of the laser-induced pressure waves out from the MD computational cell, and...

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...

the mechanical properties including elastic stiffness constants as well as bulk modulus of palladium (pd) nanowire were calculated in the constant temperature and pressure (npt), ensemble by molecular dynamics (md) simulation technique. the quantum sutton-chen (q-sc) many-body potential was used to calculate the cohesive energy as well as forces experience by every atoms. the temperature and pr...

The simulation of protein folding kinetics is a challenging task and modern computers are just reaching the performance levels required to push multiple folding trajectories into the microsecond range. Even with enough computing power at hand, the verification of the simulated protein kinetics usually relies on static parameters like average folding rates from folding experiments[34]. In recent...