Computer modeling of thermotransport in a uniform binary liquid solution with equimolar n-alkane mixtures

doi:10.1063/5.0170833

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	Computer modeling of thermotransport in a uniform binary liquid solution with equimolar n-alkane mixtures
	Zhong, Jun 1; Xu, Shenghua2
通讯作者	Zhong, Jun(settings83@hotmail.com)
发表期刊	PHYSICS OF FLUIDS
	2023-11-01
卷号	35 期号:11 页码:10
ISSN	1070-6631
摘要	By means of molecular dynamics (MD), two novel methods, a thermal mean-path that may outline temperature profiles effectively in the MD system and a modified coarse-grained force field potential (the MCG-FFP) that may depict inter/intra-molecular interactions fairly well among n-alkane species, are employed to simulate a thermotransport process in a uniform liquid solution with two equimolar n-pentane (nC-5) and n-decane (nC-10) mixtures. In addition, all the MD simulations are running under two constraints: a weak thermal gradient exerting on the MD system from its hot through cold boundary sides and the standard-state acting on the MD system from its outer environment. During the whole MD simulations, coefficients of thermal diffusion and mass mutual diffusion, and the Soret coefficient (SC) for the MD system are calculated by using the MCG-FFP. As a result, the MD simulations indicate that nC-5 species with light molar-mass would migrate toward the hot boundary region, while nC-10 species with heavy molar-mass would migrate toward the cold one. Coefficients calculated from the MCG-FFP are found to meet relevant experimental outputs fairly well. Furthermore, an empirical formula developed by means of relevant continuum methods is used for calculating coefficients of mass mutual diffusion in solutions mixing with multimolar nC-5 and nC-10 species. Its one output is found to corroborate pretty well with that from the MD simulations. This may expect that such the formula would perform universally when characterizing properties of mass mutual diffusion in binary liquid solutions with other multimolar alkane mixtures in the petroleum engineering.
DOI	10.1063/5.0170833
收录类别	SCI
语种	英语
WOS记录号	WOS:001096678700015
关键词[WOS]	THERMOGRAVITATIONAL THERMAL-DIFFUSION ; MOLECULAR-DYNAMICS SIMULATIONS ; FLUID TRANSPORT-PROPERTIES ; EQUATION-OF-STATE ; SORET COEFFICIENT ; OPTICAL MEASUREMENT ; INITIAL-STATE ; PETROLEUM ; THERMODIFFUSION ; FRACTIONATION
WOS研究方向	Mechanics ; Physics
WOS类目	Mechanics ; Physics, Fluids & Plasmas
资助项目	This work was sponsored by the National Science Foundation, USA (Grant No. DMR9619353), the National Natural Science Foundation of China (Grant No. U1738108), and the Hebei Provincial Key Laboratory of Thermal Protection Materials, China (Grant No. SZX2020[DMR9619353] ; National Science Foundation, USA[U1738108] ; National Natural Science Foundation of China[SZX2020038] ; Hebei Provincial Key Laboratory of Thermal Protection Materials, China
项目资助者	This work was sponsored by the National Science Foundation, USA (Grant No. DMR9619353), the National Natural Science Foundation of China (Grant No. U1738108), and the Hebei Provincial Key Laboratory of Thermal Protection Materials, China (Grant No. SZX2020 ; National Science Foundation, USA ; National Natural Science Foundation of China ; Hebei Provincial Key Laboratory of Thermal Protection Materials, China
引用统计
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/93421
专题	微重力重点实验室
通讯作者	Zhong, Jun
作者单位	1.North China Inst Aerosp Engn, Coll Mat Engn, Langfang 065000, Peoples R China 2.Chinese Acad Sci, Inst Mech, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Zhong, Jun,Xu, Shenghua. Computer modeling of thermotransport in a uniform binary liquid solution with equimolar n-alkane mixtures[J]. PHYSICS OF FLUIDS,2023,35,11,:10.
APA	Zhong, Jun,&Xu, Shenghua.(2023).Computer modeling of thermotransport in a uniform binary liquid solution with equimolar n-alkane mixtures.PHYSICS OF FLUIDS,35(11),10.
MLA	Zhong, Jun,et al."Computer modeling of thermotransport in a uniform binary liquid solution with equimolar n-alkane mixtures".PHYSICS OF FLUIDS 35.11(2023):10.

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