| Computer modeling of thermotransport in a uniform binary liquid solution with equimolar n-alkane mixtures |
| Zhong, Jun; Xu SH(徐升华)
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| 通讯作者 | Zhong, Jun([email protected])
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| 发表期刊 | PHYSICS OF FLUIDS
 |
| 2023-11-01
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| 卷号 | 35期号:11页码:10 |
| ISSN | 1070-6631
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| 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
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| 收录类别 | SCI
; EI
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| 语种 | 英语
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| WOS记录号 | WOS:001096678700015
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| 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
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| WOS研究方向 | Mechanics
; Physics
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| WOS类目 | Mechanics
; Physics, Fluids & Plasmas
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| 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
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| 论文分区 | 一类/力学重要期刊
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| 力学所作者排名 | 2
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| 引用统计 |
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| 文献类型 | 期刊论文
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| 条目标识符 | http://dspace.imech.ac.cn/handle/311007/93421
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| 专题 | 微重力重点实验室
|
推荐引用方式
GB/T 7714 |
Zhong, Jun,Xu SH. Computer modeling of thermotransport in a uniform binary liquid solution with equimolar n-alkane mixtures[J]. PHYSICS OF FLUIDS,2023,35,11,:10.
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| APA |
Zhong, Jun,&徐升华.(2023).Computer modeling of thermotransport in a uniform binary liquid solution with equimolar n-alkane mixtures.PHYSICS OF FLUIDS,35(11),10.
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| 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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