Molecular Dynamics Simulation of the Soret Effect on Two Binary Liquid Solutions with Equimolar n-Alkane Mixtures

doi:10.1021/acsomega.1c04926

	Molecular Dynamics Simulation of the Soret Effect on Two Binary Liquid Solutions with Equimolar n-Alkane Mixtures
	Zhong, Jun 2; Zhao, Renbao 1; 欧阳文泽 3; Xu SH(徐升华)3
刊名	ACS OMEGA
	2021-12-27
页码	10
ISSN号	2470-1343
DOI	10.1021/acsomega.1c04926
通讯作者	Zhong, Jun(settings83@hotmail.com) ; Zhao, Renbao(zhaorb@cup.edu.cn)
英文摘要	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.
分类号	二类
资助项目	National 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]
WOS关键词	THERMOGRAVITATIONAL THERMAL-DIFFUSION ; FLUID TRANSPORT-PROPERTIES ; COARSE-GRAINED MODEL ; EQUATION-OF-STATE ; OPTICAL MEASUREMENT ; INITIAL-STATE ; COEFFICIENT ; PETROLEUM ; THERMODIFFUSION ; FRACTIONATION
WOS研究方向	Chemistry
语种	英语
WOS记录号	WOS:000737958600001
资助机构	National 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
其他责任者	Zhong, Jun ; Zhao, Renbao
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/88266]
专题	力学研究所_国家微重力实验室
作者单位	1.China Univ Petr, Coll Petr Engn, Beijing 102249, Peoples R China 2.North China Inst Aerosp Engn, Coll Mat Engn, Langfang 065000, Peoples R China; 3.Chinese Acad Sci, Inst Mech, Beijing 100190, Peoples R China;
推荐引用方式 GB/T 7714	Zhong, Jun,Zhao, Renbao,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,2021:10.
APA	Zhong, Jun,Zhao, Renbao,欧阳文泽,&徐升华.(2021).Molecular Dynamics Simulation of the Soret Effect on Two Binary Liquid Solutions with Equimolar n-Alkane Mixtures.ACS OMEGA,10.
MLA	Zhong, Jun,et al."Molecular Dynamics Simulation of the Soret Effect on Two Binary Liquid Solutions with Equimolar n-Alkane Mixtures".ACS OMEGA (2021):10.