Over the last 15 years molecular dynamics (MD) simulations have become one of the important tools to tackle many of the complex problems that are faced by rheologists and engineers. The advent of modern areas of science such as nanotechnology and the need to understand physical phenomena including rheology and tribology at the molecular scale have helped the growth of research both experimental...

Recent neutron scattering experiments on aqueous salt solutions of amphiphilic t-butanol by Bowron and Finney [Phys. Rev. Lett. 89, 215508 (2002); J. Chem. Phys. 118, 8357 (2003)] suggest the formation of t-butanol pairs, bridged by a chloride ion via O-H...Cl- hydrogen bonds, leading to a reduced number of intermolecular hydrophobic butanol-butanol contacts. Here we present a joint experimenta...

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...

Molecular dynamics is a widely used simulation method, which, together with electronic structure methods, quantum dynamics, and Brownian dynamics, plays an important role in modeling processes at the atomic level. Molecular dynamics is also a widely studied method. To model systems more accurately and for longer time scales with improved turn{around time, scientists continually seek eecient alg...

In this work, we make an attempt to answer the question of what a multiscale problem is in Molecular Dynamics (MD), or, more in general, in Molecular Simulation (MS). By introducing the criterion of separability of scales, we identify three major (reference) categories of multiscale problems and discuss their corresponding computational strategies by making explicit examples of applications.

This paper shows that in molecular dynamics (MD) when constant-energy (NVE) simulations of Newton’s equations of motion are attempted using the multiple time stepping (MTS) integrator Verlet-I/r-RESPA/Impulse, there are nonlinear instabilities when the longest step size is a third or possibly a fourth of the period(s) of the fastest motion(s) in the system. This is demonstrated both through a t...

A new method to develop low-energy folding routes for proteins is presented. The novel aspect of the proposed approach is the synergistic use of optimal control theory with Molecular Dynamics (MD). In the first step of the method, optimal control theory is employed to compute the force field and the optimal folding trajectory for the Cα atoms of a Coarse-Grained (CG) protein model. The solution...

A diffusion-influenced pseudo-first order reversible reaction A + B ↔C + B is investigated by the molecular dynamics (MD) simulation method. Theoretical finding that the temporal evolution of reactants [conditional probabilities] in the reversible system can be expressed by the irreversible survival probability with an effective rate parameter is confirmed even in the presence of solvent partic...

• Reproduce experimental thermal conductivity using molecular dynamics. Shows how convergence factors impact calculated conductivity. Highlights the high degree of anisotropy in for Li 2 TiO 3 . The lithium metatitanate, , is shown classical simulation method Molecular Dynamics (MD). along z -direction markedly lower than that x and y This characteristic could be exploited fabrication breeder b...