典型文献
Molecular dynamic simulation of carbon dioxide,methane,and nitrogen adsorption on Faujasite zeolite
文献摘要：
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 process.In this study,adsorption of CH4,N2,and CO2 on the Faujasite(FAU)zeolite has been studied using molecular dynamics simulation at tempera-tures of 293,308,and 323 K and pressures up to 1 MPa.COMPASS force field was used to model the inter-actions 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 CO2,and Toth iso-therm for CH4 and N2 pure compounds showed the best performance.Heat of adsorption for CH4,CO2,and N2 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.
文献关键词：
中图分类号：
作者姓名：
Hojatollah Moradi;Hedayat Azizpour;Hossein Bahmanyar;Mohammad Emamian
作者机构：
Surface Phenomenon and Liquid-Liquid Extraction Research Lab,School of Chemical Engineering,College of Engineering,University of Tehran,Tehran,Iran;Fouman Faculty of Engineering,College of Engineering,University of Tehran,Iran
文献出处：
引用格式：
[1]Hojatollah Moradi;Hedayat Azizpour;Hossein Bahmanyar;Mohammad Emamian-.Molecular dynamic simulation of carbon dioxide,methane,and nitrogen adsorption on Faujasite zeolite)[J].中国化学工程学报（英文版）,2022(03):70-76
A类：
Faujasite,Ewald,therm
B类：
Molecular,simulation,carbon,dioxide,methane,nitrogen,adsorption,zeolite,Removing,impurities,such,from,natural,gas,technical,challenge,one,major,concerns,treatment,process,In,this,study,CH4,N2,FAU,has,been,studied,using,molecular,dynamics,tempera,tures,pressures,up,COMPASS,field,was,used,inter,actions,between,guest,molecules,atom,summation,methods,were,calculation,electrostatic,van,der,Waals,forces,respectively,Simulated,results,modeled,Langmuir,Freundlich,Toth,Sips,isotherms,pure,compounds,showed,best,performance,Heat,calculated,kj,comparative,that,successful,predicting,overall,trend,acceptable,accuracy
AB值：
0.568743
相似文献
机标中图分类号，由域田数据科技根据网络公开资料自动分析生成，仅供学习研究参考。
