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Molecular Dynamics Simulation of the Soret Effect on Two Binary Liquid Solutions with Equimolar n-Alkane Mixtures
Zhong J(钟军)2; Zhao RB(赵仁保)3; 欧阳文泽1; Xu SH(徐升华)1
Source PublicationACS OMEGA
2022
Issue7Pages:518-527
ISSN2470-1343
Abstract

Molecular dynamics is employed to simulate the Soret effect on two binary liquid solutions with equimolar mixtures: normal pentane (n-pentane, nC-5) and normal heptane (n-heptane, nC-7) molecules plus normal decane (n- decane, nC-10) and normal pentane molecules. Moreover, two coarse-grained force field (the CG-FF) potentials, which may depict inter-/intramolecular interactions fairly well among n-alkane molecules, are developed to fulfill such investigations. In addition, thermal diffusion for the mass fraction of each of these n-alkane molecules is simulated under an effect of a weak thermal gradient (temperature difference) exerting on solution systems from their hot to cold boundary sides. Finally, quantities of the Soret coefficient (SC) for two binary solutions are calculated by means of the developed CG-FF potentials, so as to improve the calculation rationality. As a result, first, it is found that molecules with light molar masses will migrate toward the hot boundary side, while those with heavy molar masses will migrate toward the cold boundary one ; second, the SC quantities indicate that they match relevant experimental determinations fairly well, i.e., trends of these SC quantities show inverse proportionality to the thermal gradient on the systems.

DOI10.1021/acsomega.1c04926
Indexed BySCI
Language英语
WOS IDWOS:000737958600001
WOS KeywordTHERMOGRAVITATIONAL THERMAL-DIFFUSION ; FLUID TRANSPORT-PROPERTIES ; COARSE-GRAINED MODEL ; EQUATION-OF-STATE ; OPTICAL MEASUREMENT ; INITIAL-STATE ; COEFFICIENT ; PETROLEUM ; THERMODIFFUSION ; FRACTIONATION
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
Funding ProjectNational Science Foundation, USA[DMR9619353] ; National Natural Science Foundation of China[U1738108] ; National Natural Science Foundation of China[11972348] ; National Natural Science Foundation of China[22172180] ; Youth Fund for Colleges and Universities in Hebei Province Science and Technology Research Project[QN2019221] ; Hebei Provincial Key Laboratory of Thermal Protection Materials, China[SZX2020038]
Funding OrganizationNational Science Foundation, USA ; National Natural Science Foundation of China ; Youth Fund for Colleges and Universities in Hebei Province Science and Technology Research Project ; Hebei Provincial Key Laboratory of Thermal Protection Materials, China
Classification二类
Ranking3
ContributorZhong, Jun
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/88267
Collection微重力重点实验室
Affiliation1.Chinese Acad Sci, Inst Mech, Beijing 100190, Peoples R China;
2.North China Inst Aerosp Engn, Coll Mat Engn, Langfang 065000, Peoples R China;
3.China Univ Petr, Coll Petr Engn, Beijing 102249, Peoples R China
Recommended Citation
GB/T 7714
Zhong J,Zhao RB,欧阳文泽,et al. Molecular Dynamics Simulation of the Soret Effect on Two Binary Liquid Solutions with Equimolar n-Alkane Mixtures[J]. ACS OMEGA,2022,7,:518-527.
APA Zhong J,Zhao RB,欧阳文泽,&Xu SH.(2022).Molecular Dynamics Simulation of the Soret Effect on Two Binary Liquid Solutions with Equimolar n-Alkane Mixtures.ACS OMEGA(7),518-527.
MLA Zhong J,et al."Molecular Dynamics Simulation of the Soret Effect on Two Binary Liquid Solutions with Equimolar n-Alkane Mixtures".ACS OMEGA .7(2022):518-527.
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