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Computation 2016, 4(2), 18; doi:10.3390/computation4020018

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

Key Laboratory of Thermo-Fluid Science and Engineering, Ministry of Education, School of Energy and Power Engineering, Xi’an Jiaotong University, Xi’an 710049, China
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Academic Editor: Qinjun Kang
Received: 18 December 2015 / Revised: 14 March 2016 / Accepted: 25 March 2016 / Published: 1 April 2016
(This article belongs to the Special Issue Advances in Modeling Flow and Transport in Porous Media)
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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 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 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. View Full-Text
Keywords: silica aerogel; nitrogen adsorption; DLCA; GCMC simulation silica aerogel; nitrogen adsorption; DLCA; GCMC simulation
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Xie, W.-L.; Chen, Z.-J.; Li, Z.Y.; Tao, W.-Q. Grand Canonical Monte Carlo Simulation of Nitrogen Adsorption in a Silica Aerogel Model. Computation 2016, 4, 18.

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