Simulations of long time scale dynamics using the dimer method

Influences of Small-Scale Effect and Boundary Conditions on the Free Vibration of Nano-Plates: A Molecular Dynamics Simulation

This paper addresses the influence of boundary conditions and small-scale effect on the free vibration of nano-plates using molecular dynamics (MD) and nonlocal elasticity theory. Based on the MD simulations, Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is used to obtain fundamental frequencies of single layered graphene sheets (SLGSs) which modeled in this paper as the mo...

Long Time Scale Simulations of Al(100) Crystal Growth

We have carried out simulations of Al(100) crystal growth using a combination of classical dynamics simulations and a new long time scale simulation method based on harmonic transition state theory. Atoms are deposited using classical dynamics over a time interval of a few picoseconds, but once the system has thermalized, the long time interval in between deposition events, a millisecond, is si...

Molecular Dynamics Simulations of Freezing Behavior of Pure Water and 14% Water-NaCl Mixture Using the Coarse-Grained Model

 We performed molecular dynamics simulations using the coarse-grained model to study the freezing behavior of pure water and 14% water-salt mixture in a wide range of temperatures for a very long time around 50 nanoseconds. For the salty water, an interface in nanoscale was used. For both systems, the f...

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

Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table

We present a method for carrying out long time scale dynamics simulations within the harmonic transition state theory approximation. For each state of the system, characterized by a local minimum on the potential energy surface, multiple searches for saddle points are carried out using random initial directions. The dimer method is used for the saddle point searches and the rate for each transi...