Dynamical heterogeneities give rise to spatiotemporal fluctuations yielding a broad
distribution of relaxation rates in glass-forming systems. In alkali-(alumino) borosilicate …

In this work, nonequilibrium molecular dynamics (NEMD) simulations are performed to
investigate liquid argon flow past rotating carbon nanotube and to estimate flow forces on …

In many particle‐based simulations, measurement of local mean flow velocity and other
continuum‐based properties are of utmost importance. Macroscopic quantities, such as …

Different configurations of coupling strategies influence greatly the accuracy and
convergence of the simulation results in the hybrid atomistic‐continuum method. This study …

A new method for calculation of fluid flow forces in molecular dynamics (MD) simulations is
proposed herein. We call this method Molecular Momentum Balance method. This method …

In this paper molecular dynamics (MD) simulation is used to investigate the liquid argon flow
past a stationary and rotating carbon nanotube. The main purpose of this work is to estimate …

Atomistic modeling and simulation methods enable a modern molecular approach to bio-
medical research. Issues addressed range from structure-function relationships to structure …

Dynamical heterogeneities give rise to spatiotemporal fluctuations yielding a broad
distribution of relaxation rates in glass-forming systems. In order to better understand and …

In this paper, two different approaches of calculating forces in molecular dynamics
simulation are investigated and a new method is presented. Drag force on a carbon …

In view of the fact that the molecular dynamics (MD) method is similar to the discrete element
method (DEM), which is suitable to model granular material and to observe the trajectory …