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...

in this paper, we use molecular dynamics and finite element simulations to determine the mechanical properties of single-crystal metal of silver (ag) with nano-holes. the lattice transition method from 3-dimensions into 2-dimentions in molecular dynamics simulation as well as plane stress model in finite element method, is used to lessen the simulation time consuming. elasticity module reductio...

Quasielastic neutron scattering experiments and molecular dynamics ~MD! simulations have been used to investigate molecular diffusive motion near the melting transition of monolayers of flexible rod-shaped molecules. The experiments were conducted on butane and hexane monolayers adsorbed on an exfoliated graphite substrate. For butane, quasielastic scattering broader than the experimental energ...

We demonstrate a model for stoichiometric and reduced titanium dioxide intended for use in molecular dynamics and other atomistic simulations and based in the polarizable ion tight binding theory. This extends the model introduced in two previous papers from molecular and liquid applications into the solid state, thus completing the task of providing a comprehensive and unified scheme for study...

Liquid crystals are composed of flexible organic molecules and capable of forming different ordered structures in their mesophases. Nuclear spin relaxation [1], [2] is a powerful technique that provides useful information on the molecular dynamics of liquid crystals. There are collective director fluctuations, molecular reorientation and internal rotations in flexible end chains. Recently inter...

There are many uses for linear fitting; the context here is interpolation and denoising of data, as when you have calibration data want to fit a smooth, flexible function those data. Or de-trend time series or normalize spectrum. In these contexts, investigators often choose polynomial basis, Fourier wavelets, something equally general. They also an order, number basis functions fit, (often) so...

Many efforts have been made to model adsorption and diffusion processes in metalorganic frameworks (MOFs) in the past several years. In most of these studies, the framework has been kept rigid. In this study, we examine the effect of using a flexible framework model on the self-diffusion coefficients and activation energies calculated for several short n-alkanes and benzene in IRMOF-1 from mole...

in this work, the thermal reaction of aluminum (al) and nickel oxide (nio) was investigated by molecular dynamics simulations. some effective features of reaction such as reaction temperature, the reaction mechanism, and diffusion rate of oxygen into aluminum structure were studied. reaxff force field was performed to study the al/nio thermite reaction behavior at five different temperatures (5...