Sentence examples for molecular simulation adsorption from inspiring English sources

In the molecular simulation, adsorption occurs on the energetically homogeneous surface of a spherical shell.

Molecular simulation of adsorption linked to experimental adsorption of different gases, has proven to give very satisfactory results in analysing the evolution of the micropore texture and accessibility of carbon materials by different activation treatments.

The structural properties of combustion-chamber deposits (CCDs) are studied by combining molecular simulation of adsorption in a set of model pores with experimental adsorption measurements, using ethane as the adsorptive.

This review article intends to summarize the published reports on the applications of molecular simulation in adsorption, separation and diffusion.

Billemont et al. [12] have studied using experiments and molecular simulations, the adsorption of CO2 and CH4 in nanoporous carbons in the presence of water.

Using grand-canonical-ensemble Monte Carlo and molecular dynamics simulations, adsorption equilibria and diffusion of finite-size molecules in model pillared clays are studied.

We present molecular simulation results for the adsorption of a set of hydrocarbons in model zeolite structures of various pore sizes.

In addition, molecular simulation was used to discuss the adsorption mechanism and good agreement with electrochemical results was obtained.

However, molecular simulation studies indicate that side-on adsorption is the preferred orientation of Lyz on negatively charged silica surfaces [ 38, 39].

The molecular simulation results agree well with the experimental CO2 adsorption isotherms and heats of adsorption.

The comparisons of our adsorption isotherm obtained from molecular simulation with published experimental data are satisfactory.