氟化物势能函数和热力学性质的分子模拟研究进展

doi:10.11949/0438-1157.20220575

化工学报 ›› 2022, Vol. 73 ›› Issue (9): 3828-3840.DOI: 10.11949/0438-1157.20220575

氟化物势能函数和热力学性质的分子模拟研究进展

杨松涛¹(), 李东洋²(), 牛玉清⁴, 李鑫钢¹, 康绍辉⁴, 李洪¹, 叶开凯⁴, 周志全⁴, 高鑫¹^,³()

^1.天津大学化工学院，精馏技术国家工程研究中心，天津 300072
^2.郑州大学化工与能源学院，河南郑州 450001
^3.物质绿色创造与制造海河实验室，天津 300192
^4.核工业北京化工冶金研究院，北京 101149

收稿日期:2022-04-24 修回日期:2022-07-01 出版日期:2022-09-05 发布日期:2022-10-09
通讯作者: 李东洋,高鑫
作者简介:杨松涛（1997—），男，硕士研究生，yangsongtao@tju.edu.cn
基金资助:
核资源与环境国家重点实验室联合创新基金项目(NRE2021-12);物质绿色创造与制造海河实验室项目

Molecular simulation progress in studying thermodynamic properties and potential functions of fluorides

Songtao YANG¹(), Dongyang LI²(), Yuqing NIU⁴, Xingang LI¹, Shaohui KANG⁴, Hong LI¹, Kaikai YE⁴, Zhiquan ZHOU⁴, Xin GAO¹^,³()

^1.School of Chemical Engineering and Technology, National Engineering Research Center of Distillation Technology, Tianjin University, Tianjin 300072, China
^2.School of Chemical Engineering and Energy, Zhengzhou University, Zhengzhou 450001, Henan, China
^3.Haihe Laboratory of Sustainable Chemical Transformations, Tianjin 300192, China
^4.Beijing Research Institute of Chemical Engineering Metallurgy, Beijing 101149, China

Received:2022-04-24 Revised:2022-07-01 Online:2022-09-05 Published:2022-10-09
Contact: Dongyang LI, Xin GAO

摘要/Abstract

摘要：

发展干法铀纯化工艺对我国核能产业发展至关重要，但一直受基础热力学数据缺失的限制。因分子模拟方法具有高效、环保、经济的预测特性，为解决以上挑战提供了机遇。本文归纳总结了分子模拟计算物质热力学性质的多种方法，系统地介绍了模拟计算中不同力场和势能函数的发展情况和优势/缺陷，指明了对氟化物体系的适用性。随后，综述了氟化物热力学性质的分子模拟进展，分析并评价了力场与势能函数选择对计算结果的影响，表明与温度相关的分子间势能函数(TDIP)在第二维里系数、黏度和气液共存性质等的模拟中展现的较高模拟效率和准确性。为进一步提升计算数据的准确性，尚有很多基础科学问题需要解决。因此，本文最后对分子模拟方法在氟化物热力学领域的发展进行了展望，以期为工艺设计提供实践基础。

关键词: 氟化物, 分子模拟, 与温度相关的分子间势能函数, 热力学性质

Abstract:

Developing chemical process of uranium purification is significant to the improvement in China’s nuclear energy industry. However, it is always limited by the deficiency in fundamental thermodynamics property information. Molecular simulation methods provide an opportunity to address the above challenges due to their efficient, environmentally friendly, and economical properties for predicting properties. In this paper, firstly, various of simulation methods on thermodynamics properties are summarized, the development and advantage/disadvantage of common force-field (FF) and potential function are introduced, most importantly, their applicability on computing fluorides is discussed. Then, the progress of simulating thermodynamics properties of fluorides is summarized, and the impact on applied FF and potential function is discussed and evaluated. High computation efficiency and accuracy of temperature dependent intermolecular potential (TDIP) are found in calculating the second virial coefficient, viscosity, and vapor-liquid coexistence properties. However, the summary shows that there are lots of fundamental questions needed to be solved before further improving the accuracy of computation of fluorides. Therefore, the development of molecular simulation method of fluoride thermodynamics was prospected, hoping to provide a practical basis of design of uranium purification process.

Key words: fluoride, molecular simulation, temperature dependent intermolecular potential, thermodynamic properties

中图分类号:

O 641.3

杨松涛, 李东洋, 牛玉清, 李鑫钢, 康绍辉, 李洪, 叶开凯, 周志全, 高鑫. 氟化物势能函数和热力学性质的分子模拟研究进展[J]. 化工学报, 2022, 73(9): 3828-3840.

Songtao YANG, Dongyang LI, Yuqing NIU, Xingang LI, Shaohui KANG, Hong LI, Kaikai YE, Zhiquan ZHOU, Xin GAO. Molecular simulation progress in studying thermodynamic properties and potential functions of fluorides[J]. CIESC Journal, 2022, 73(9): 3828-3840.

图/表 11

图1 氟化物的分子构型、物性及工业应用

Fig.1 Molecular configuration, physical properties and industrial applications of fluorides

表1 Monte Carlo法的分类及特点

Table 1 Classification and characteristics of Monte Carlo method

分类	方法	特点
直接模拟法	GEMC	适合简单流体和较复杂流体
	CBMC	适合复杂大分子或含有氢键等强相互作用的稠密流体
	RGEMC	适合模拟反应体系的相平衡
间接模拟法	NPT+TP	模拟时间长，较为烦琐，应用较少
	GCMC	适合非均相系统
	GDI	主要用于纯物质的计算，应用较多
	HRW	气液相波动剧烈的临界区的模拟
新方法	HRW和GEMC相结合	尚不成熟
	kMC	适合模拟稀薄流体和缔合流体的相平衡
	Bin-CMC	气固相平衡

图2 氟化物相平衡热力学性质的GEMC方法

Fig.2 GEMC method for thermodynamic properties of fluoride phase equilibrium

图3 Lennard-Jones（n，6）势能曲线

Fig.3 Lennard-Jones (n, 6) potential curves

图4 Modified Buckingham（exp-6）势能曲线

Fig.4 Modified Buckingham (exp-6) potential curves

图5 UF6的rm (T)和ε(T)的温度依赖关系

Fig.5 Temperature dependence of rm(T) and ε(T) of UF6

图6 TDIP与MMSV势能曲线的比较（SF6）[15]

Fig.6 Comparison of potential curves between TDIP and MMSV(SF6) [15]

图7 温度对UF6碰撞直径(σ)和阱深(ε)的影响

Fig.7 Effect of temperature on UF6 collision diameter (σ) and well depth (ε)

表2 不同文献中UF6的第二维里系数的RMSD

Table 2 RMSD of second virial coefficient of UF6 in different literatures

方法	文献	RMSD（B）
TDIP	[18]	35.449
TDIP	[22]	3.8931
TIIP	[8]	38.895
	[9]	151.31
	[10]	147.66
	[11]	261.01
	[22]	11.187

图8 UF6的气液共存模拟曲线（TDIP和TIIP）与实验数据

Fig.8 Vapor-liquid coexistence curves (TDIP and TIIP) and experimental data of UF6

表3 UF6第二维里系数和黏度的计算关联式与实验值的RMSD

Table 3 RMSD of calculation correlation and experimental data of second virial coefficient and viscosity of UF6

数据来源	RMSD (B)/(cm³/mol)
数据来源	Oh关联式	Tsonopoulos 关联式	Dymond关联式	Zarkova & Hohm关联式
Ref.[10]	71	49.7	98.9	70.8
Ref.[12]	77	94.3	40	77.3
all data	68	82.6	65.1	75.2
数据来源	RMSD (η)/%
数据来源	Oh关联式	Lucas关联式	Zarkova & Hohm关联式
Ref.[83]	3.2	3	1.8
Ref.[84]	2.9	4.2	0.7
Ref.[85]	3.7	4.9	2.3
Ref.[10]	3.5	4.8	0.7
all data	3.4	4.4	1.5

参考文献 85

1	邓茗文. 中国核电:硬核助力“双碳”目标清洁赋能美好未来[J]. 可持续发展经济导刊, 2021(8): 44-48.
	Deng M W. CNNP: developing the nuclear power to achieve carbon emission peaking and carbon-neutral target of China[J]. China Sustainability Tribune, 2021(8): 44-48.
2	吕程, 鞠吉, 曾爱武. 苯-噻吩-NMP三元体系汽液平衡的GEMC模拟[J]. 计算机与应用化学, 2016, 33(3): 309-312.
	Lv C, Ju J, Zeng A W. Gemc simulation for benzene/thiophene/nmp ternary system[J]. Computers and Applied Chemistry, 2016, 33(3): 309-312.
3	吴东, 祁影霞, 杨喜. HFO-1234YF/HFC-32气-液相平衡特性研究[J]. 制冷技术, 2016, 36(1): 26-30, 34.
	Wu D, Qi Y X, Yang X. Investigation on vapor-liquid equilibrium characteristics of HFO-1234YF/HFC-32[J]. Chinese Journal of Refrigeration Technology, 2016, 36(1): 26-30, 34.
4	董秀芹, 管肖肖, 马静. 二氧化碳-醋酸乙烯体系相平衡的GEMC模拟[J]. 计算机与应用化学, 2015, 32(10): 1182-1186.
	Dong X Q, Guan X X, Ma J. Gibbs ensemble Monte Carlo simulations of binary mixture of CO₂ and vinyl acetate[J]. Computers and Applied Chemistry, 2015, 32(10): 1182-1186.
5	Potoff J J, Siepmann J I. Vapor-liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen[J]. AIChE Journal, 2001, 47(7): 1676-1682.
6	Li H, Zhang J, Li D Y, et al. Monte Carlo simulations of vapour-liquid phase equilibrium and microstructure for the system containing azeotropes[J]. Molecular Simulation, 2017, 43(13/14/15/16): 1125-1133.
7	Li D Y, Gao Z Q, Vasudevan N K, et al. Molecular mechanism for azeotrope formation in ethanol/benzene binary mixtures through Gibbs ensemble Monte Carlo simulation[J]. The Journal of Physical Chemistry. B, 2020, 124(16): 3371-3386.
8	Malyshev V V. Equation of state for UF₆ over the range of density variation to 0.0118 g/cm³ and temperature variation up to 367 K[J]. Atomic Energy (USSR), 1973, 34(1): 42-44.
9	Malyshev V V. Equations of state for UF₆ for a wide range of state parameters[J]. Atomic Energy (USSR), 32(4):313-314.
10	Morizot P, Ostorero J, Plurien P. Viscosité et non-idéalité des hexafluorures de molybdène, de tungstène, d’uranium détermination de leurs paramètres moléculaires[J]. Journal De Chimie Physique, 1973, 70: 1582-1586.
11	Schneider B, Boring A M, Cohen J S. Interaction potentials for UF₆ with itself and with rare-gas atoms[J]. Chemical Physics Letters, 1974, 27(4): 577-579.
12	Heintz A, Meisinger E, Lichtenthaler R N. Measured values of the second virial coefficient and determining the intermolecular interaction potential of gaseous uranium hexafluoride[J]. Berichte der Bunsengesellschaft fuer Physikalische Chemie, 1976, 80(2): 163-166.
13	Heintz A, Lichtenthaler R N. Data of the second virial coefficient of the gases PF₅, MoF₆, WF₆ and JF₅ and the determination of the intermolecular interaction potential[J]. Berichte Der Bunsengesellschaft/Physical Chemistry Chemical Physics, 1976, 80(10): 962-965.
14	Kirch P, Schütte R. Measurement of thermal diffusion and determination of the intermolecular potential of gaseous uranium hexafluoride[J]. The Journal of Chemical Physics, 1965, 42(10): 3729-3730.
15	Aziz R A, Slaman M J, Taylor W L, et al. An improved intermolecular potential for sulfur hexafluoride[J]. The Journal of Chemical Physics, 1991, 94(2): 1034-1038.
16	Coroiu I, Demco D E. Second virial coefficients and transport properties of hexafluoride gases from an improved intermolecular potential[J]. Zeitschrift Für Naturforschung A, 1997, 52(10): 748-756.
17	El-Kader M S A, Kalugina Y N. Dipole-octupole polarisability of uranium hexafluoride and theoretical prediction of anisotropic light-scattering spectrum using new intermolecular potential[J]. Molecular Physics, 2016, 114(1): 44-52.
18	Zarkova L, Pirgov P. Transport and equilibrium properties of UF₆ gas simultaneously fitted by an effective isotropic potential with temperature-dependent parameters[J]. Journal of Physics B: Atomic, Molecular and Optical Physics, 1995, 28(19): 4269-4281.
19	Zarkova L. An isotropic intermolecular potential with temperature dependent effective parameters for heavy globular gases[J]. Molecular Physics, 1996, 88(2): 489-495.
20	Zarkova L, Hohm U. pVT-second virial coefficients B(T ), viscosity η(T ), and self-diffusion ρD(T) of the gases: BF₃, CF₄, SiF₄, CCl₄, SiCl₄, SF₆, MoF₆, WF₆, UF₆, C(CH₃)₄, and Si(CH₃)₄ determined by means of an isotropic temperature-dependent potential[J]. Journal of Physical and Chemical Reference Data, 2002, 31(1): 183-216.
21	Zarkova L, Hohm U, Damyanova M. Viscosity and pVT-second virial coefficient of binary noble-globular gas and globular-globular gas mixtures calculated by means of an isotropic temperature-dependent potential[J]. Journal of Physical and Chemical Reference Data, 2003, 32(4): 1591-1705.
22	Al-Matar A K, Binous H. Vapor-liquid phase equilibrium diagram for uranium hexafluoride (UF₆) using simplified temperature dependent intermolecular potential parameters (TDIP)[J]. Journal of Radioanalytical and Nuclear Chemistry, 2016, 310(1): 139-154.
23	Oh S K. Application of the group contribution concept to Kihara potential for estimating thermodynamic and transport properties(Ⅵ): Heavy globular molecules (SF₆, MoF₆, WF₆, UF₆, C(CH₃)₄, Si(CH₃)₄)[J]. Fluid Phase Equilibria, 2008, 271(1/2): 53-68.
24	Sadus R J. Molecular Simulation of Fluids[M]. Amsterdam:Elsevier, 2002.
25	Dove M T, Pawley G S. A molecular dynamics simulation study of the plastic crystalline phase of sulphur hexafluoride[J]. Journal of Physics C: Solid State Physics, 1983, 16(31): 5969-5983.
26	Lu H. Molecular dynamics simulations of solid sulphur hexafluoride[D]. Edinburgh: The University of Edinburgh, 1992.
27	李洪, 张季, 李鑫钢, 等. 分子模拟方法计算相平衡热力学性质的研究进展[J]. 化工进展, 2017, 36(8): 2731-2741.
	Li H, Zhang J, Li X G, et al. Progress in study on thermodynamic properties of phase equilibria using molecular simulation[J]. Chemical Industry and Engineering Progress, 2017, 36(8): 2731-2741.
28	Rosenbluth M N, Rosenbluth A W. Monte Carlo calculation of the average extension of molecular chains[J]. The Journal of Chemical Physics, 1955, 23(2): 356-359.
29	Lísal M, Smith W R, Nezbeda I. Accurate vapour-liquid equilibrium calculations for complex systems using the reaction Gibbs ensemble Monte Carlo simulation method[J]. Fluid Phase Equilibria, 2001, 181(1/2): 127-146.
30	Lotfi A, Vrabec J, Fischer J. Vapour liquid equilibria of the Lennard-Jones fluid from the NpT plus test particle method[J]. Molecular Physics, 1992, 76(6): 1319-1333.
31	Yao J, Greenkorn R A, Chao K C. Monte Carlo simulation of the grand canonical ensemble[J]. Molecular Physics, 1982, 46(3): 587-594.
32	Kofke D A. Gibbs-Duhem integration: a new method for direct evaluation of phase coexistence by molecular simulation[J]. Molecular Physics, 1993, 78(6): 1331-1336.
33	Potoff J J, Panagiotopoulos A Z. Surface tension of the three-dimensional Lennard-Jones fluid from histogram-reweighting Monte Carlo simulations[J]. The Journal of Chemical Physics, 2000, 112(14): 6411-6415.
34	Boulougouris G C, Peristeras L D, Economou I G, et al. Predicting fluid phase equilibrium via histogram reweighting with Gibbs ensemble Monte Carlo simulations[J]. The Journal of Supercritical Fluids, 2010, 55(2): 503-509.
35	Ustinov E A, Do D D. Application of kinetic Monte Carlo method to equilibrium systems: vapour-liquid equilibria[J]. Journal of Colloid and Interface Science, 2012, 366(1): 216-223.
36	Nguyen V T, Tan S J, Do D D, et al. Application of kinetic Monte Carlo method to the vapour-liquid equilibria of associating fluids and their mixtures[J]. Molecular Simulation, 2016, 42(8): 642-654.
37	Fan C Y, Do D D, Nicholson D. New Monte Carlo simulation of adsorption of gases on surfaces and in pores: a concept of multibins[J]. The Journal of Physical Chemistry. B, 2011, 115(35): 10509-10517.
38	Fan C Y, Do D D, Nicholson D. A new and effective Bin-Monte Carlo scheme to study vapour-liquid equilibria and vapour-solid equilibria[J]. Fluid Phase Equilibria, 2012, 325: 53-65.
39	Jorgensen W L, Maxwell D S, Tirado-Rives J. Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids[J]. Journal of the American Chemical Society, 1996, 118(45): 11225-11236.
40	Sun H. COMPASS: an ab initio force-field optimized for condensed-phase. Applications overview with details on alkane and benzene compounds[J]. The Journal of Physical Chemistry B, 1998, 102(38): 7338-7364.
41	Vanommeslaeghe K, Hatcher E, Acharya C, et al. CHARMM general force field: a force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields[J]. Journal of Computational Chemistry, 2010, 31(4): 671-690.
42	Martin M G, Siepmann J I. Novel configurational-bias Monte Carlo method for branched molecules. Transferable potentials for phase equilibria. 2. United-atom description of branched alkanes[J]. The Journal of Physical Chemistry B, 1999, 103(21): 4508-4517.
43	Martin M G, Siepmann J I. Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes[J]. The Journal of Physical Chemistry B, 1998, 102(14): 2569-2577.
44	Eggimann B L, Sunnarborg A J, Stern H D, et al. An online parameter and property database for the TraPPE force field[J]. Molecular Simulation, 2014, 40(1/2/3): 101-105.
45	Nath S K, Escobedo F A, de Pablo J J, et al. Simulation of vapor-liquid equilibria for alkane mixtures[J]. Industrial & Engineering Chemistry Research, 1998, 37(8): 3195-3202.
46	Marrink S J, de Vries A H, Mark A E. Coarse grained model for semiquantitative lipid simulations[J]. The Journal of Physical Chemistry B, 2004, 108(2): 750-760.
47	Shinoda W, DeVane R, Klein M L. Multi-property fitting and parameterization of a coarse grained model for aqueous surfactants[J]. Molecular Simulation, 2007, 33(1/2): 27-36.
48	Olivet A, Vega L F. Optimized molecular force field for sulfur hexafluoride simulations[J]. The Journal of Chemical Physics, 2007, 126(14): 144502.
49	Lee K H, Lombardo M, Sandler S I. The generalized van der Waals partition function(Ⅱ): Application to the square-well fluid[J]. Fluid Phase Equilibria, 1985, 21(3): 177-196.
50	Stone A. The Theory of Intermolecular Forces[M]. Oxford: Oxford University Press, 2013.
51	Rice W E, Hirschfelder J O. Second virial coefficients of gases obeying a modified Buckingham (exp-six) potential[J]. The Journal of Chemical Physics, 1954, 22(2): 187-192.
52	Kihara T. Intermolecular Forces[M]. New York: John Wiley & Sons, 1978.
53	Parson J M, Siska P E, Lee Y T. Intermolecular potentials from crossed-beam differential elastic scattering measurements (Ⅳ): Ar+Ar[J]. The Journal of Chemical Physics, 1972, 56(4): 1511-1516.
54	Pack R T, Piper E, Pfeffer G A, et al. Multiproperty empirical anisotropic intermolecular potentials (Ⅱ): HeSF₆ and NeSF₆ [J]. The Journal of Chemical Physics, 1984, 80(10): 4940-4950.
55	Pack R T, Valentini J J, Becker C H, et al. Multiproperty empirical interatomic potentials for ArXe and KrXe[J]. The Journal of Chemical Physics, 1982, 77(11): 5475-5485.
56	Meng L, Duan Y Y. Site-site potential function and second virial coefficients for linear molecules[J]. Molecular Physics, 2006, 104(18): 2891-2899.
57	Zhang Y, Wang S, He M G. Modified 2CLJDQP model and the second virial coefficients for linear molecules[J]. Chinese Physics B, 2014, 23(12): 125101.
58	Meinander N. An isotropic intermolecular potential for sulfur hexafluoride based on the collision-induced light scattering spectrum, viscosity, and virial coefficient data[J]. The Journal of Chemical Physics, 1993, 99(11): 8654-8667.
59	Stefanov B, Zarkova L. The equilibrium and transport properties of heavy fluorine-containing gases predicted with the use of the vibrationally-excited-states-of-molecules (VESM) model[J]. High Temperatures-High Pressures, 1993, 25: 481-486.
60	Zarkova L, Pirgov P. The isotropic temperature-dependent potential describing the binary interactions in gaseous and[J]. Journal of Physics B: Atomic, Molecular and Optical Physics, 1996, 29(19): 4411-4422.
61	Stefanov B, Zarkova L. The model of vibrationally excited states of molecules as a tool for calculating thermodynamic and transport properties of molecular gases: SF₆ as an example[J]. High Temperatures-High Pressures, 1993, 25: 487-490.
62	Zarkova L, Pirgov P. Thermophysical properties of diluted F-containing heavy globular gases predicted by means of temperature dependent effective isotropic potential[J]. Vacuum, 1997, 48(1): 21-27.
63	Zarkova L, Hohm U. Effective (n-6) Lennard-Jones potentials with temperature-dependent parameters introduced for accurate calculation of equilibrium and transport properties of ethene, propene, butene, and cyclopropane[J]. Journal of Chemical & Engineering Data, 2009, 54(6): 1648-1655.
64	Dymond J H, Marsh K N, Wilhoit R C, et al. Virial Coefficients of Pure Gases[M]. Landord-Bornstein: Springer, 2003.
65	DeWitt R. Uranium Hexafluoride: A Survey of The Physicochemical Properties[R]. Office of Scientific and Technical Information (OSTI), 1960.
66	Verkhivker G P, Tetel’baum S D, Konyaeva G P. Thermodynamic properties of uranium hexafluoride (UF₆)[J]. Soviet Atomic Energy, 1968, 24(2): 191-195.
67	Malyshev V V. Kihara interaction potentials for octahedral molecular systems SF₆, MoF₆, WF₆, and UF₆ [J]. High Temperature, 1974, 12(5): 979-983.
68	Hellemans J M, Kestin J, Ro S T. The viscosity of CH₄, CF₄ and SF₆ over a range of temperatures[J]. Physica, 1973, 65(2): 376-380.
69	Kestin J, Khalifa H E, Ro S T, et al. The viscosity and diffusion coefficients of eighteen binary gaseous systems[J]. Physica A: Statistical Mechanics and Its Applications, 1977, 88(2): 242-260.
70	Strehlow T, Vogel E. Temperature dependence and initial density dependence of the viscosity of sulphur hexafluoride[J]. Physica A: Statistical Mechanics and Its Applications, 1989, 161(1): 101-117.
71	Kestin J, Ro S T, Wakeham W A. Reference values of the viscosity of twelve gases at 25℃[J]. Trans. Faraday Soc., 1971, 67: 2308-2313.
72	Kestin J, Khalifa H E, Wakeham W A. Viscosity of multicomponent mixtures of four complex gases[J]. The Journal of Chemical Physics, 1976, 65(12): 5186-5188.
73	Kestin J, Khalifa H E, Wakeham W A. The viscosity of gaseous mixtures containing krypton[J]. The Journal of Chemical Physics, 1977, 67(9): 4254-4259.
74	Abe Y, Kestin J, Khalifa H E, et al. The viscosity and diffusion coefficients of the mixtures of light hydrocarbons with other polyatomic gases[J]. Berichte Der Bunsengesellschaft Für Physikalische Chemie, 1979, 83(3): 271-276.
75	Hoogland J H B, van den Berg H R, Trappeniers N J. Measurements of the viscosity of sulfur hexaflouride up to 100 bar by a capillary-flow viscometer[J]. Physica A: Statistical Mechanics and Its Applications, 1985, 134(1): 169-192.
76	Boushehri A, Bzowski J, Kestin J, et al. Equilibrium and transport properties of eleven polyatomic gases at low density[J]. Journal of Physical and Chemical Reference Data, 1987, 16(3): 445-466.
77	Trengove R D, Wakeham W A. The viscosity of carbon dioxide, methane, and sulfur hexafluoride in the limit of zero density[J]. Journal of Physical and Chemical Reference Data, 1987, 16(2): 175-187.
78	Lichtenthaler R N, Schafer K. Intermolecular forces of spherical and non-spherical molecules calculated from second virial coefficients[J]. Berichte der Bunsen-Gesellschaft fur Physikalische Chemie, 1969, 73(1): 42-+.
79	Bzowski J, Kestin J, Mason E A, et al. Equilibrium and transport properties of gas mixtures at low density: eleven polyatomic gases and five noble gases[J]. Journal of Physical and Chemical Reference Data, 1990, 19(5): 1179-1232.
80	Zarkova L, Hohm U, Damyanova M. Comparison of Lorentz-Berthelot and Tang-Toennies mixing rules using an isotropic temperature-dependent potential applied to the thermophysical properties of binary gas mixtures of CH₄, CF₄, SF₆, and C(CH₃)₄ with Ar, Kr, and Xe[J]. International Journal of Thermophysics, 2004, 25(6): 1775-1798.
81	Tsonopoulos C. An empirical correlation of second virial coefficients[J]. AIChE Journal, 1974, 20(2): 263-272.
82	Lucas K. Phase Equilibria and Fluid Properties in the Chemical Industry[M]. Frankfurt: Dechema, 1980: 100.
83	Kigoshi K. On the viscosity of the uranium hexafluoride[J]. Bulletin of the Chemical Society of Japan, 1950, 23(2): 67-68.
84	Myerson A L, Eicher J H. The viscosity of gaseous uranium Hexafluoride1[J]. Journal of the American Chemical Society, 1952, 74(11): 2758-2761.
85	Llewellyn D R. 5. Some physical properties of uranium hexafluoride[J]. Journal of the Chemical Society (Resumed), 1953: 28.

[1]	宋明昊, 赵霏, 刘淑晴, 李国选, 杨声, 雷志刚. 离子液体脱除模拟油中挥发酚的多尺度模拟与研究[J]. 化工学报, 2023, 74(9): 3654-3664.
[2]	胡建波, 刘洪超, 胡齐, 黄美英, 宋先雨, 赵双良. 有机笼跨细胞膜易位行为的分子动力学模拟研究[J]. 化工学报, 2023, 74(9): 3756-3765.
[3]	赵佳佳, 田世祥, 李鹏, 谢洪高. SiO₂-H₂O纳米流体强化煤尘润湿性的微观机理研究[J]. 化工学报, 2023, 74(9): 3931-3945.
[4]	汪林正, 陆俞冰, 张睿智, 罗永浩. 基于分子动力学模拟的VOCs热氧化特性分析[J]. 化工学报, 2023, 74(8): 3242-3255.
[5]	陈吉, 洪泽, 雷昭, 凌强, 赵志刚, 彭陈辉, 崔平. 基于分子动力学的焦炭溶损反应及其机理研究[J]. 化工学报, 2023, 74(7): 2935-2946.
[6]	董明, 徐进良, 刘广林. 超临界水非均质特性分子动力学研究[J]. 化工学报, 2023, 74(7): 2836-2847.
[7]	刘远超, 蒋旭浩, 邵钶, 徐一帆, 钟建斌, 李耑. 几何尺寸及缺陷对石墨炔纳米带热输运特性的影响[J]. 化工学报, 2023, 74(6): 2708-2716.
[8]	姚晓宇, 沈俊, 李健, 李振兴, 康慧芳, 唐博, 董学强, 公茂琼. 流体气液临界参数测量方法研究进展[J]. 化工学报, 2023, 74(5): 1847-1861.
[9]	陈科, 杜理, 曾英, 任思颖, 于旭东. 四元体系LiCl+MgCl₂+CaCl₂+H₂O 323.2 K相平衡研究及计算[J]. 化工学报, 2023, 74(5): 1896-1903.
[10]	顾浩, 张福建, 刘珍, 周文轩, 张鹏, 张忠强. 力电耦合作用下多孔石墨烯膜时间维度的脱盐性能及机理研究[J]. 化工学报, 2023, 74(5): 2067-2074.
[11]	李辰鑫, 潘艳秋, 何流, 牛亚宾, 俞路. 基于碳微晶结构的炭膜模型及其气体分离模拟[J]. 化工学报, 2023, 74(5): 2057-2066.
[12]	毛元敬, 杨智, 莫松平, 郭浩, 陈颖, 罗向龙, 陈健勇, 梁颖宗. C₆~C₁₀烷醇的SAFT-VR Mie状态方程参数回归及其热物性研究[J]. 化工学报, 2023, 74(3): 1033-1041.
[13]	程文婷, 李杰, 徐丽, 程芳琴, 刘国际. AlCl₃·6H₂O在FeCl₃、CaCl₂、KCl及KCl–FeCl₃溶液中溶解度的实验及预测[J]. 化工学报, 2023, 74(2): 642-652.
[14]	廖艺, 牛亚宾, 潘艳秋, 俞路. 复配表面活性剂对油水界面行为和性质影响的模拟研究[J]. 化工学报, 2022, 73(9): 4003-4014.
[15]	孙哲, 金华强, 李康, 顾江萍, 黄跃进, 沈希. 基于知识数据化表达的制冷空调系统故障诊断方法[J]. 化工学报, 2022, 73(7): 3131-3144.

氟化物势能函数和热力学性质的分子模拟研究进展

Molecular simulation progress in studying thermodynamic properties and potential functions of fluorides

RichHTML

PDF (PC)

可视化

摘要/Abstract

引用本文

使用本文

图/表 11

参考文献 85

相关文章 15

编辑推荐

Metrics

本文评价