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

doi:10.1063/5.0170833

	Computer modeling of thermotransport in a uniform binary liquid solution with equimolar n-alkane mixtures
	Zhong, Jun 2; Xu, Shenghua 1
刊名	PHYSICS OF FLUIDS
	2023-11-01
卷号	35 期号:11 页码:10
ISSN号	1070-6631
DOI	10.1063/5.0170833
通讯作者	Zhong, Jun(settings83@hotmail.com)
英文摘要	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.
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
WOS关键词	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
语种	英语
WOS记录号	WOS:001096678700015
资助机构	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
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/93420]
专题	力学研究所_国家微重力实验室
通讯作者	Zhong, Jun
作者单位	1.Chinese Acad Sci, Inst Mech, Beijing 100190, Peoples R China 2.North China Inst Aerosp Engn, Coll Mat Engn, Langfang 065000, 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.