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On the determination of Lennard-Jones parameters for polyatomic molecules

文献类型：期刊论文

作者Mo, Huangrui3,4,5; You, Xiaoqing4,5; Luo, Kai Hong2; Robertson, Struan H.1; Mo HR(莫晃锐)
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
出版日期2022-05-04
卷号24期号:17页码:10147-10159
ISSN号1463-9076
DOI10.1039/d2cp00065b
通讯作者You, Xiaoqing(xiaoqing.you@tsinghua.edu.cn)
英文摘要Characterizing the key length and energy scales of intermolecular interactions, Lennard-Jones parameters, i.e., collision diameter and well depth, are prerequisites for predicting transport properties and rate constants of chemical species in dilute gases. Due to anisotropy in molecular structures, Lennard-Jones parameters of many polyatomic molecules are only empirically estimated or even undetermined. This study focuses on determining the effective Lennard-Jones parameters between a polyatomic molecule and a bath gas molecule from interatomic interactions. An iterative search algorithm is developed to find orientation-dependent collision diameters and well depths on intermolecular potential energy surfaces. An orientation-averaging rule based on characteristic variables is proposed to derive the effective parameters. Cross-interaction parameters for twelve hydrocarbons with varying molecular shapes, including long-chain and planar ones, interacting with four bath gases He, Ar, N-2, and O-2 are predicted and reported. Three-dimensional parametric surfaces are constructed to quantitatively depict molecular anisotropy. Algorithmic complexity analysis and numerical experiments demonstrate that the iterative search algorithm is robust and efficient. By using the latest experimental diffusion data, it is found that the proposed orientation-averaging rule improves the prediction of cross-interaction Lennard-Jones parameters for polyatomic molecules, including for long-chain molecules that challenge the consistency of previous methods. By introducing characteristic variables, the present study shows a new route to determining effective Lennard-Jones parameters for polyatomic molecules.
WOS关键词BINARY DIFFUSION-COEFFICIENTS ; MASTER EQUATION ; TRANSPORT-PROPERTIES ; N-ALKANES ; KINETICS ; WELL ; SCATTERING ; MODEL ; SPECTROSCOPY ; EXTINCTION
资助项目National Natural Science Foundation of China[51976099] ; UK Consortium on Mesoscale Engineering Sciences (UKCOMES) under the UK Engineering and Physical Sciences Research Council[EP/R029598/1]
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000782933200001
资助机构National Natural Science Foundation of China ; UK Consortium on Mesoscale Engineering Sciences (UKCOMES) under the UK Engineering and Physical Sciences Research Council
源URL[http://dspace.imech.ac.cn/handle/311007/88850]  
专题力学研究所_高温气体动力学国家重点实验室
通讯作者You, Xiaoqing
作者单位1.BIOVIA, Dassault Syst, 334 Cambridge Sci Pk, Cambridge CB4 0WN, England
2.UCL, Dept Mech Engn, Torrington Pl, London WC1E 7JE, England
3.Chinese Acad Sci, Inst Mech, State Key Lab High Temp Gas Dynam, Beijing 100190, Peoples R China
4.Tsinghua Univ, Key Lab Thermal Sci & Power Engn, Minist Educ, Beijing 100084, Peoples R China
5.Tsinghua Univ, Ctr Combust Energy, Beijing 100084, Peoples R China
推荐引用方式
GB/T 7714		 Mo, Huangrui,You, Xiaoqing,Luo, Kai Hong,et al. On the determination of Lennard-Jones parameters for polyatomic molecules[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2022,24(17):10147-10159.
APA Mo, Huangrui,You, Xiaoqing,Luo, Kai Hong,Robertson, Struan H.,&莫晃锐.(2022).On the determination of Lennard-Jones parameters for polyatomic molecules.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,24(17),10147-10159.
MLA Mo, Huangrui,et al."On the determination of Lennard-Jones parameters for polyatomic molecules".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 24.17(2022):10147-10159.

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来源：力学研究所

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