Adsorption of HCN at the Surface of Ice: A Grand Canonical Monte Carlo Simulation Study

Grand Canonical Monte Carlo Simulation of Nitrogen Adsorption in a Silica Aerogel Model

In this paper, the Diffusion Limited Cluster Aggregation (DLCA) method is employed to reconstruct the three-dimensional network of silica aerogel. Then, simulation of nitrogen adsorption at 77 K in silica aerogel is conducted by the Grand Canonical Monte Carlo (GCMC) method. To reduce the computational cost and guarantee accuracy, a continuous-discrete hybrid potential model, as well as an adso...

Adsorption characteristics of alkanes onto carbon nanotube bundles: Grand Canonical Monte Carlo simulation

The separation of alkanes is important for a range of applications such as oil refinement, filtration and gas separation. Carbon nanotubes, with their large surface area are highly promising for applications utilising alkane adsorption and separation. Rather than remaining isolated however, nanotubes tend to bundle together, and the adsorption properties of such bundles and subsequent potential...

Grand canonical monte carlo simulation study of methane adsorption at an open graphite surface and in slit-like carbon pores at 273 K.

Grand canonical Monte Carlo (GCMC) simulation was used for the systematic investigation of the supercritical methane adsorption at 273 K on an open graphite surface and in slit-like micropores of different sizes. For both considered adsorption systems the calculated excess adsorption isotherms exhibit a maximum. The effect of the pore size on the maximum surface excess and isosteric enthalpy of...

Parallel Grand Canonical Monte Carlo (ParaGrandMC) Simulation Code

The adsorption of a series of aromatics in ITQ-1: grand canonical Monte Carlo simulations

Grand canonical Monte Carlo (GCMC) simulations employing a rigid framework are performed to explore the adsorption behaviors of some aromatics in the purely siliceous MCM-22 zeolite, ITQ-1. Benzene, toluene, m-xylene and o-xylene are separately simulated at 315 K, investigating a series of pressure from 0.1 to 14 kPa. The potential adsorbed sites of the studied molecules are determined from the...