Molecular Dynamics Simulation Study of Polyamide Membrane Structures and RO/FO Water Permeation Properties

Calculation of Physical Properties of the Methanol-Water Mixture Using Molecular Dynamics Simulation

In this study some properties ofthe methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and <span style="font-size: 10pt; colo...

Molecular simulation of nonfacilitated membrane permeation.

This is a review. Non-electrolytic compounds typically cross cell membranes by passive diffusion. The rate of permeation is dependent on the chemical properties of the solute and the composition of the lipid bilayer membrane. Predicting the permeability coefficient of a solute is important in pharmaceutical chemistry and toxicology. Molecular simulation has proven to be a valuable tool for mode...

Molecular Dynamics Simulation of Permeation in Polymers

Molecular Dynamics Simulation of Water in Single WallCarbon Nanotube

The overall aim of this study is to calculate some water properties in the single wall carbon naotubes (SWCNT) and compare them to the bulk water properties to investigate the deviation of water properties inside the SWCNT from those in the bulk. Here some physical and transport properties of water molecules in the single wall carbon nanotube were reported by performing molecular dynamics (MD) ...

modeling and simulation of nano structures with using molecular dynamics

according to recent achievements in nano technology we can see its effects in different engineering fields. in nano manufacture process the first essential step is modeling coordinately in order to make it available different software are developing for this propose.  in this paper nano modeling for two papers is developed first understanding structure in nano and micro size and second simulati...