On the Anomaly of Penetrant Diffusion in Polymers: A Molecular Dynamics Simulation.

Effects of Aluminum Incorporation in Tobermorite Structure on Chloride Diffusion: A Molecular Dynamics Simulation Study

In this paper, the effects of different aluminum to silicon ratios in silicate chains of calcium silicate hydrates (C-S-H) are evaluated on the diffusion coefficient of chloride ions by molecular dynamics method. Tobermorite is a crystalline phase that is used for studying C-S-H properties in nano scale, because of its analogous chemical composition to C-S-H. Aluminum incorporation in C-S-H and...

Molecular Simulation of Oxygen Diffusion in Polymers

Oxygen diffusion in polymer membranes has great significances on the choice of packaging materials. In this work, molecular dynamics simulations and Grand canonical Monte Carlo were used to study the diffusion of oxygen in polymer membranes. It is found that the diffusion coefficient of oxygen in polymer membranes increases as the temperature increases. And the diffusion coefficient of oxygen i...

Molecular Dynamics Simulation of Permeation in Polymers

Molecular Dynamics Simulation of the Melting Process in Au15Ag40 Nanoalloys

In this study the operations of melting of Au15Ag40 nanoalloy have been studied using the molecular dynamic simulations through the Gupta multiparticle potential and the nonergodicity of simulations is eliminated by the multiple histogram method. The melting characteristics are determined by the analysis of variations in the potential energy. The calculations indicate that the melting of Au15Ag...

effect of sub-grid scales on large eddy simulation of particle deposition in a turbulent channel flow

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