Molecular dynamic simulation of carbon dioxide, methane, and nitrogen adsorption on Faujasite zeolite

Hojatollah Moradi; Hedayat Azizpour; Hossein Bahmanyar; Mohammad Emamian

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Molecular dynamic simulation of carbon dioxide, methane, and nitrogen adsorption on Faujasite zeolite

Updated：2026-01-06

- Molecular dynamic simulation of carbon dioxide, methane, and nitrogen adsorption on Faujasite zeolite
- Chinese Journal of Chemical Engineering Vol. 43, Issue 3, Pages: 70-76(2022)
- Affiliations：
  
  1. Surface Phenomenon and Liquid-Liquid Extraction Research Lab, School of Chemical Engineering, College of Engineering, University of Tehran, Tehran,Iran
  2. Fouman Faculty of Engineering, College of Engineering, University of Tehran,Iran
- Author bio：
- Funds：
- DOI：
  CLC：
- Published：2022
- Accepted：
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Hojatollah Moradi, Hedayat Azizpour, Hossein Bahmanyar, Mohammad Emamian. Molecular dynamic simulation of carbon dioxide, methane, and nitrogen adsorption on Faujasite zeolite[J]. Chinese Journal of Chemical Engineering, 2022, 43(3): 70-76.
DOI：

Hojatollah Moradi, Hedayat Azizpour, Hossein Bahmanyar, Mohammad Emamian. Molecular dynamic simulation of carbon dioxide, methane, and nitrogen adsorption on Faujasite zeolite[J]. Chinese Journal of Chemical Engineering, 2022, 43(3): 70-76. DOI：

摘要

Abstract

Removing impurities such as carbon dioxide and nitrogen from natural gas is a technical challenge and one of the major concerns in natural gas treatment process. In this study

adsorption of CH

and CO

on the Faujasite (FAU) zeolite has been studied using molecular dynamics simulation at temperatures of 293

308

and 323 K and pressures up to 1 MPa. COMPASS force field was used to model the interactions between zeolite and guest molecules. Ewald and atom-based summation methods were used for the calculation of electrostatic and van der Waals forces

respectively. Simulated results were modeled using Langmuir

Freundlich

Toth

and Sips adsorption isotherms. Sips isotherm for CO

and Toth isotherm for CH

and N

pure compounds showed the best performance. Heat of adsorption for CH

and N

were calculated to be -15.48

-24.1

and -13.31 kJ·mol

-1

respectively. A comparative study showed that the simulation model was successful in predicting the overall trend of the adsorption with acceptable accuracy.

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