Adsorption of Thiophene in MCM-22 Zeolite by Grand Canonical Monte Carlo Simulation

A Grand Canonical Monte-Carlo Simulation of the textural, Mechanical and Adsorption Properties of Faujasite zeolite carbon replica

In this work, we present a Grand Canonical Monte-Carlo simulation results for the adsorption of carbon vapour in the pores of faujasite zeolite (in its siliceous form). The carboncarbon interactions are described within the frame of a Tight Binding approach (fourth momentum’s method) while the carbon-zeolite interactions are modelled using a PN-TrAZ physisorption potential. Siliceous faujasite ...

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...

Parallel Grand Canonical Monte Carlo (ParaGrandMC) Simulation Code

2007: A GRAND CANONICAL MONTE-CARLO STUDY OF H2 ADSORPTION IN PRISTINE AND Li-DOPED CARBON REPLICAS OF FAUJASITE ZEOLITE

The first step of this work was to generate using atomistic simulation, a porous carbon material with an ordered pore network using the faujasite Y zeolite as a templating matrix. For this purpose, we used the Grand Canonical Monte-Carlo (GCMC) technique in which the carbon-carbon interactions were described with reactive bond-order potential assuming the carbonzeolite interactions to be releva...