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On the determination of Lennard-Jones parameters for polyatomic molecules
Mo HR(莫晃锐)1,2,3; You XQ1,2; Luo KH4; Robertson SH5
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
2022-05-04
Volume24Issue:17Pages:10147-10159
ISSN1463-9076
Abstract

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.

DOI10.1039/d2cp00065b
Indexed BySCI ; EI
Language英语
WOS IDWOS:000782933200001
WOS KeywordBINARY DIFFUSION-COEFFICIENTS ; MASTER EQUATION ; TRANSPORT-PROPERTIES ; N-ALKANES ; KINETICS ; WELL ; SCATTERING ; MODEL ; SPECTROSCOPY ; EXTINCTION
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding ProjectNational 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]
Funding OrganizationNational Natural Science Foundation of China ; UK Consortium on Mesoscale Engineering Sciences (UKCOMES) under the UK Engineering and Physical Sciences Research Council
Classification二类/Q1
Ranking1
ContributorYou, Xiaoqing
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/88851
Collection高温气体动力学国家重点实验室
Affiliation1.Tsinghua Univ, Ctr Combust Energy, Beijing 100084, Peoples R China;
2.Tsinghua Univ, Key Lab Thermal Sci & Power Engn, Minist Educ, Beijing 100084, Peoples R China;
3.Chinese Acad Sci, Inst Mech, State Key Lab High Temp Gas Dynam, Beijing 100190, Peoples R China;
4.UCL, Dept Mech Engn, Torrington Pl, London WC1E 7JE, England;
5.BIOVIA, Dassault Syst, 334 Cambridge Sci Pk, Cambridge CB4 0WN, England
Recommended Citation
GB/T 7714
Mo HR,You XQ,Luo KH,et al. On the determination of Lennard-Jones parameters for polyatomic molecules[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2022,24,17,:10147-10159.
APA Mo HR,You XQ,Luo KH,&Robertson SH.(2022).On the determination of Lennard-Jones parameters for polyatomic molecules.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,24(17),10147-10159.
MLA Mo HR,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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