Simulation of H2/CH4 mixture permeation through MOF membranes using non-equilibrium molecular dynamics

Molecular Dynamics Simulation on Permeation of Acetone/Nitrogen Mixed Gas through Al2O3 Microporous Membranes

In this work, molecular dynamics (MD) was performed to simulate the dynamic processes of 1:4 acetone/nitrogen permeating through different Al2O3 membranes by Materials Studio 2.2 software package. Three modeling systems were constructed applying different modeling box lengths as well as different hollow size and texture of Al2O3 membranes to compare different permeation behaviors. In each syste...

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 Dynamics Simulation of Permeation in Polymers

Non-equilibrium Molecular Dynamics

Statistical mechanics provides a well-established link between microscopic equilibrium states and thermodynamics. If one considers systems out of equilibrium, the link between microscopic dynamical properties and nonequilibrium macroscopic states is more difficult to establish [1,2]. For systems lying near equilibrium, linear response theory provides a route to derive linear macroscopic laws an...

Non-equilibrium Molecular Dynamics Simulation of Dense Fluid Methane

We present a non-equilibrium molecular dynamics simulation of 125 methane molecules using a variant of the isokinetic “sllod” algorithm. The shear viscosity, pressure and internal energy of methane in a dense, supercritical fluid state (temperature 285.7 K and mass density 0.288 g/cm3) are calculated and the viscosity compared with experiment, with excellent agreement: the predicted shear visco...