Grand Canonical Monte Carlo simulation of nitrogen adsorption in a Silica aerogel model

Abstract

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 adsorptionat 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 adsorbed layer thickness estimation method, is employed. Four different structures are generated to investigate impacts of specific surface area and porosity on adsorptive capacity. Good agreement with experimental results is found over a wide range of relative pressures, which proves the validity of the model. Specific surface area and porosity mainly affect nitrogen uptake under low pressure and high pressure, respectively.