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Molecular Simulation of Critical Parameters of Nano-Confined n-Alkanes

文献类型：期刊论文

作者Zhang Pingye1,2,3; Yang Changchun1,3; Wang Shu1,3
刊名CHINA PETROLEUM PROCESSING & PETROCHEMICAL TECHNOLOGY
出版日期2020-03-01
卷号22期号:1页码:60-68
关键词nano-pore long range correction phase equilibrium critical parameter molecular sieve catalysts
ISSN号1008-6234
英文摘要TraPPE force field combined with grand-canonical transition-matrix Monte Carlo simulation were used to investigate the vapor-liquid coexistence curve and critical properties of methane, ethane, propane, and n-butane in slit pores ranging from 6 angstrom to 40 angstrom. Long range correction for intermolecular potential in slit pore model was developed, and the fact indicating that its influence on various thermodynamic properties is not negligible was found. The simulation results show that the thermodynamic properties of nano-confined alkanes shift tremendously from the bulk state. The critical temperature under confinement experiences a roughly linear decrease with an inverse in the slit width, while the critical pressure and the critical density have a relative increment related with carbon number on both the large slit width region and the small slit width region. Further analysis on z-density profiles of alkanes revealed that the complex behaviors of shift in critical parameters are the results of interplay between fluid-fluid and fluid-wall interaction.
WOS关键词BIAS MONTE-CARLO ; PHASE-EQUILIBRIA ; SURFACE-TENSION ; GIBBS ENSEMBLE ; COEXISTENCE ; POTENTIALS ; SCHEME ; FLUIDS
资助项目Strategic Priority Research Program of the Chinese Academy of Sciences[XDB10020203] ; National Natural Science Foundation of China[U1562215]
WOS研究方向Energy & Fuels ; Engineering
语种英语
WOS记录号WOS:000525956500008
出版者CHINA PETROLEUM PROCESSING & PETROCHEMICAL TECHNOLOGY PRESS
资助机构Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China
源URL[http://ir.iggcas.ac.cn/handle/132A11/95556]  
专题地质与地球物理研究所_中国科学院油气资源研究重点实验室
通讯作者Zhang Pingye
作者单位1.Chinese Acad Sci, Inst Geol & Geophys, Key Lab Petr Resources Res, Beijing 100029, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Chinese Acad Sci, Innovat Acad Earth Sci, Beijing 100029, Peoples R China
推荐引用方式
GB/T 7714		 Zhang Pingye,Yang Changchun,Wang Shu. Molecular Simulation of Critical Parameters of Nano-Confined n-Alkanes[J]. CHINA PETROLEUM PROCESSING & PETROCHEMICAL TECHNOLOGY,2020,22(1):60-68.
APA Zhang Pingye,Yang Changchun,&Wang Shu.(2020).Molecular Simulation of Critical Parameters of Nano-Confined n-Alkanes.CHINA PETROLEUM PROCESSING & PETROCHEMICAL TECHNOLOGY,22(1),60-68.
MLA Zhang Pingye,et al."Molecular Simulation of Critical Parameters of Nano-Confined n-Alkanes".CHINA PETROLEUM PROCESSING & PETROCHEMICAL TECHNOLOGY 22.1(2020):60-68.

入库方式： OAI收割

来源：地质与地球物理研究所

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