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根据量子力学和分子运动学理论,采用稀有气体的ab initio势能,分别计算了氦-4、氖、氩、氪和氙纯质在低密度时的热物理性质,包括第二维里系数,热扩散系数和热扩散因子,计算的温度范围为50—5000 K.预测结果具有较高的精度,与采用经验势能的计算结果相比,本文结果更接近实验数据和REFPROP 8.0的标准值,为相关的科学研究和工程应用提供了所需的基础数据.
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关键词:
- ab initio势能 /
- 稀有气体 /
- 热物理性质
The thermophysical properties of pure helium-4, neon, argon, krypton and xenon are calculated using ab initio potentials of kinetic theory over the temperature range from 50 to 5000 K at zero-density, including the second virial coefficient, thermal diffusion coefficient and thermal diffusion factor. Comparing with results obtained by empirical potentials, the results of present work are in better agreement with experimental data and recommended values of REFPROP 8.0.-
Keywords:
- ab initio potentials /
- noble gases /
- thermophysical properties
[1] Hurly J J, Moldover M R 2000 J. Res. Natl. Inst. Stand. Technol. 105 667
[2] May E F, Moldover M R, Berg R F, Hurly J J 2006 Metrologia 43 247
[3] May E F, Berg R F, Moldover M R 2007 Int. J. Thermophys. 28 1085
[4] Giacobbe F W 1994 J. Acoust. Soc. Am. 96 3568
[5] Yu J X, Fu M, Ji G F, Chen X R 2009 Chin. Phys. B 18 269
[6] Xu G L, Chen J D, Xia Y Z, Liu X F 2009 Chin. Phys. B 18 3495
[7] Jia M, Lai Y Q, Tian Z L, Liu Y X 2009 Acta Phys. Sin. 58 1139 (in Chinese) [贾 明、赖延清、田忠良、刘业翔 2009 58 1139]
[8] Yao W J, Wang N 2009 Acta Phys. Sin. 58 4053 (in Chinese) [姚文静、王 楠 2009 58 4053]
[9] Hurly J J, Mehl J B 2007 J. Res. Natl. Inst. Stand. Technol. 112 75
[10] Bich E, Hellmann R, Vogel E 2007 Mol. Phys. 105 3035
[11] Bich E, Hellmann R, Vogel E 2008 Mol. Phys. 106 1107
[12] Guo J J 2002 Acta Phys. Sin. 51 497 (in Chinese) [郭建军 2002 51 497]
[13] Song B, Wang X P, Wu J T, Liu Z G 2010 Fluid Phase Equilib. 290 55
[14] Tang K T, Toennies J P 1984 J. Chem. Phys. 80 3726
[15] Aziz R A, Chen H H 1977 J. Chem. Phys. 67 5719
[16] Hirschfelder J O, Curtiss T G, Bird R B 1954 Molecular Theory of Gases and Liquids (New York:John Wiley)
[17] Maitland G C, Rigby E B, Smith E B, Wakeham W A 1984 Intermolecular Forces:Their Origins and Deternination (Oxford:Clarendon Press)
[18] Cybulski S M, Toczylowski R R 1999 J. Chem. Phys. 111 10520
[19] Slaví ek P, Kalus R, Paka P, Odvárková I, Hobza P, Malijevsky A 2003 J. Chem. Phys. 119 2102
[20] Hanni M, Lantto P, Runeberg N, Jokisaari J, Vaara J 2004 J. Chem. Phys. 121 5908
[21] Dymond J H, Marsh K N, Wilhoit R C, Wong K C 2002 Virial Coefficients of Pure Gases and Mixtures (Darmstadt:Springer)
[22] Weissman S 1973 Phys Fluids 16 1425
[23] De Paz M, Turi B, Klein M L 1967 Physica 36 127
[24] Weissman S, DuBro G A 1970 Phys Fluids 13 2689
[25] Amdur I, Schatzki T F 1957 J. Chem. Phys. 27 1049
[26] Kestin J, Knierim K, Mason E A, Najafi B, Ro S T, Waldman M 1984 J. Phys. Chem. Ref. Data 13 229
[27] Lemmon E W, Huber M L, McLinden M O 2007 NIST Standard Reference Database 23, Version 8.0 (Gaithersburg:National Institute of Standards and Technology)
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[1] Hurly J J, Moldover M R 2000 J. Res. Natl. Inst. Stand. Technol. 105 667
[2] May E F, Moldover M R, Berg R F, Hurly J J 2006 Metrologia 43 247
[3] May E F, Berg R F, Moldover M R 2007 Int. J. Thermophys. 28 1085
[4] Giacobbe F W 1994 J. Acoust. Soc. Am. 96 3568
[5] Yu J X, Fu M, Ji G F, Chen X R 2009 Chin. Phys. B 18 269
[6] Xu G L, Chen J D, Xia Y Z, Liu X F 2009 Chin. Phys. B 18 3495
[7] Jia M, Lai Y Q, Tian Z L, Liu Y X 2009 Acta Phys. Sin. 58 1139 (in Chinese) [贾 明、赖延清、田忠良、刘业翔 2009 58 1139]
[8] Yao W J, Wang N 2009 Acta Phys. Sin. 58 4053 (in Chinese) [姚文静、王 楠 2009 58 4053]
[9] Hurly J J, Mehl J B 2007 J. Res. Natl. Inst. Stand. Technol. 112 75
[10] Bich E, Hellmann R, Vogel E 2007 Mol. Phys. 105 3035
[11] Bich E, Hellmann R, Vogel E 2008 Mol. Phys. 106 1107
[12] Guo J J 2002 Acta Phys. Sin. 51 497 (in Chinese) [郭建军 2002 51 497]
[13] Song B, Wang X P, Wu J T, Liu Z G 2010 Fluid Phase Equilib. 290 55
[14] Tang K T, Toennies J P 1984 J. Chem. Phys. 80 3726
[15] Aziz R A, Chen H H 1977 J. Chem. Phys. 67 5719
[16] Hirschfelder J O, Curtiss T G, Bird R B 1954 Molecular Theory of Gases and Liquids (New York:John Wiley)
[17] Maitland G C, Rigby E B, Smith E B, Wakeham W A 1984 Intermolecular Forces:Their Origins and Deternination (Oxford:Clarendon Press)
[18] Cybulski S M, Toczylowski R R 1999 J. Chem. Phys. 111 10520
[19] Slaví ek P, Kalus R, Paka P, Odvárková I, Hobza P, Malijevsky A 2003 J. Chem. Phys. 119 2102
[20] Hanni M, Lantto P, Runeberg N, Jokisaari J, Vaara J 2004 J. Chem. Phys. 121 5908
[21] Dymond J H, Marsh K N, Wilhoit R C, Wong K C 2002 Virial Coefficients of Pure Gases and Mixtures (Darmstadt:Springer)
[22] Weissman S 1973 Phys Fluids 16 1425
[23] De Paz M, Turi B, Klein M L 1967 Physica 36 127
[24] Weissman S, DuBro G A 1970 Phys Fluids 13 2689
[25] Amdur I, Schatzki T F 1957 J. Chem. Phys. 27 1049
[26] Kestin J, Knierim K, Mason E A, Najafi B, Ro S T, Waldman M 1984 J. Phys. Chem. Ref. Data 13 229
[27] Lemmon E W, Huber M L, McLinden M O 2007 NIST Standard Reference Database 23, Version 8.0 (Gaithersburg:National Institute of Standards and Technology)
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