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

作     者：Hojatollah Moradi Hedayat Azizpour Hossein Bahmanyar Mohammad Emamian Hojatollah Moradi;Hedayat Azizpour;Hossein Bahmanyar;Mohammad Emamian

作者机构：Surface Phenomenon and Liquid-Liquid Extraction Research LabSchool of Chemical EngineeringCollege of EngineeringUniversity of TehranTehranIran Fouman Faculty of EngineeringCollege of EngineeringUniversity of TehranIran 

出 版 物：《Chinese Journal of Chemical Engineering》 (中国化学工程学报（英文版）)

年 卷 期：2022年第35卷第3期

页      面：70-76页

核心收录：

学科分类：081702[工学-化学工艺] 08[工学] 0817[工学-化学工程与技术] 

主　　题：Adsorption Molecular simulation Isotherms Zeolite 

摘      要：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 *** this study,adsorption of CH_(4),N_(2),and CO_(2)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 *** force field was used to model the interactions between zeolite and guest *** and atom-based summation methods were used for the calculation of electrostatic and van der Waals forces,*** results were modeled using Langmuir,Freundlich,Toth,and Sips adsorption *** isotherm for CO_(2),and Toth isotherm for CH_(4)and N_(2)pure compounds showed the best *** of adsorption for CH_(4),CO_(2),and N_(2)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.