Advances in parallel supercomputing now make possible molecular-based engineering and science calculations that will soon revolutionize many technologies, such as those involving polymers and and those involving aqueous electrolytes. We have developed a suite of message-passing codes for classical molecular simulation of such complex fluids and amorphous materials and have completed a number of...

The prediction of viscosity by molecular simulation has been a goal of molecular modeling essentially since its inception. With today’s computing power, the Newtonian or zero shear viscosity of a low molecular weight fluid can easily be determined using equilibrium and nonequilibrium molecular dynamics simulation methods. However, both methods are constrained to systems with relatively short re...

A con-current multiscale non-equilibrium molecular dynamics is proposed. The notion of multiscale canonical element ensemble is put forth, which enables us to employ the coarse grain field as a heat bath, and it is accomplished by using a distributed Nośe–Hoover thermostat network. In doing so, it guarantees that the non-equilibrium molecular dynamics returns to a canonical equilibrium state wh...

Studying the interaction of pharmaceutical ionic liquids with human serum albumin (HSA) can help investigating whether or not ionic liquid formation can enhance pharmacological profile of the discrete ingredients. In this respect, in the present work, the interactions of Benzalkonium Ibuprofenate, as a well-known active pharmaceutical ionic liquid, Benzalkonium Chloride, and also Sodium Ibuprof...

The melting of a 64 ion microcrystal of KCI was studied by means of a molecular dynamics computer simulation. We used a central pair interaction with an inverse power law repulsion. The thermodynamics, kinetic and structural properties such as melting temperature, latent heat, mean square displacement, diffusion constant, radial distribution function and bond angle distribution are calculated. ...

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...

Molecular dynamics simulation of annular flow boiling in a nanochannel with 70000 particles is numerically investigated. In this research, an annular flow model is developed to predict the superheated flow boiling heat transfer characteristics in a nanochannel. To characterize the forced annular boiling flow in a nanochannel, an external driving force ext F ranging from 1to12PN (PN= Pico Newton...