Determination of Transport Properties of Dilute Binary Mixtures Containing Carbon Dioxide through Isotropic Pair Potential Energies

doi:10.1016/S1004-9541(14)60018-5

摘要/Abstract

摘要： The present work is concerned with extracting information about intermolecular potential energies of binary mixtures of CO₂ with C₂H₆, C₃H₈, n-C₄H₁₀ and iso-C₄H₁₀, by the usage of the inversion method, and then predicting the dilute gas transport properties of the mixtures. Using the inverted pair potential energies, the Chapman-Enskog version of the kinetic theory was applied to calculate transport properties, except thermal conductivity of mixtures. The calculation of thermal conductivity through the methods of Schreiber et al. and Uribe et al. was discussed. Calculations were performed over a wide temperature range and equimolar composition. Rather accurate correlations for the viscosity coefficients of the mixtures in the temperature range were reproduced from the present unlike intermolecular potential energies. Our estimated accuracies for the viscosity are within ?2%. Acceptable agreement between the predicted values of the viscosity and thermal conductivity with the literature values demonstrates the predictive power of the inversion scheme. In the case of thermal conductivity our results are in favor of the preference of Uribe et al.'s method over Schreiber et al.'s scheme.

关键词: intermolecular potential, transport properties, carbon dioxide, inversion scheme

Abstract: The present work is concerned with extracting information about intermolecular potential energies of binary mixtures of CO₂ with C₂H₆, C₃H₈, n-C₄H₁₀ and iso-C₄H₁₀, by the usage of the inversion method, and then predicting the dilute gas transport properties of the mixtures. Using the inverted pair potential energies, the Chapman-Enskog version of the kinetic theory was applied to calculate transport properties, except thermal conductivity of mixtures. The calculation of thermal conductivity through the methods of Schreiber et al. and Uribe et al. was discussed. Calculations were performed over a wide temperature range and equimolar composition. Rather accurate correlations for the viscosity coefficients of the mixtures in the temperature range were reproduced from the present unlike intermolecular potential energies. Our estimated accuracies for the viscosity are within ?2%. Acceptable agreement between the predicted values of the viscosity and thermal conductivity with the literature values demonstrates the predictive power of the inversion scheme. In the case of thermal conductivity our results are in favor of the preference of Uribe et al.'s method over Schreiber et al.'s scheme.

Key words: intermolecular potential, transport properties, carbon dioxide, inversion scheme

Delara Mohammad-Aghaie, Mohammad Mehdi Papari, Amjad Reza Ebrahimi. Determination of Transport Properties of Dilute Binary Mixtures Containing Carbon Dioxide through Isotropic Pair Potential Energies[J]. Chinese Journal of Chemical Engineering, 2014, 22(3): 274-286.

参考文献

1 Welker, M., Steinebrunner, G., Solca, J., Huber, H., "Ab initio calculation of the intermolecular potential energy surface of (CO₂)₂ and first applications in simulations of fluid CO₂", Chem. Phys., 213, 253-261 (1996).

2 Zéberg-Mikkelsen, C.K., Quiñones-Cisneros, S.E., Stenby, E.H., "Viscosity prediction of carbon dioxide-hydrocarbon mixtures using the friction theory", Pet. Sci. Technol., 20 (1-2), 27-42 (2002).

3 Bastien, L.A.J., Price, P.N., Brown, N.J., "Intermolecular potential parameters and combining rules determined from viscosity data", Int. J. Chem. Kinet., 42, 713-723 (2010).

4 Maitland, G.C., Rigby, M., Smith, E.B., Wakeham, W.A., Intermolecular Forces, Their Origin and Determination, Clarendon Press, Oxford (1987).

5 Clancy, P., Gough, D.W., Matthews, G.P., Smith, E.B., "Simplified methods for inversion of thermophysical data", Mol. Phys., 30, 1397-1407 (1975).

6 Papari, M.M., Boushehri, A., "Semi-empirical calculation of the transport properties of eight binary gas mixtures at low density by the inversion method", B. Chem. Soc. Jpn., 71, 2757-2767 (1998).

7 Papari, M.M., Mohammaed-Aghaie, D., Haghighi, B., Boushehri, A., "Transport properties of argon-hydrogen gaseous mixture from an effective unlike interaction", Fluid Phase Equilibr., 232, 122-135 (2005).

8 Papari, M.M., Mohammad-Aghaie, D., Moghadasi, J., Boushehri, A., "Semi-empirically based assessment for predicting dilute gas transport properties of F₂ and Ar-F₂ fluids", B. Chem. Soc. Jpn., 79, 67-74 (2006).

9 Moghadasi, J., Mohammad-Aghaie, D., Papari, M.M., "Predicting gas transport coefficients of alternative refrigerant mixtures", Ind. Eng. Chem. Res., 45, 9211-9223 (2006).

10 Moghadasi, J., Mohammad-Aghaie, D., Papari, M.M., Faghihi, M.A., "Predicting gas transport properties of light hydrocarbon mixtures as candidates for new refrigerants", High Temp. High Press., 37, 299-316 (2008).

11 Moghadasi, J., Papari, M.M., Mohammad-Aghaie, D., Campo, A., "Gas transport coefficients of light hydrocarbons, halogenated methane and ethane as candidates for new refrigerants", B. Chem. Soc. Jpn., 81, 220-234 (2008).

12 Nikmanesh, S., Moghadasi, J., Papari, M.M., "Calculation of transport properties of CF₄+ noble gas mixtures", Chin. J. Chem. Eng., 17 (5), 814-821 (2009).

13 Hirschfelder, J.O., Curtis, C.F., Bird, B.R., Molecular Theory of Gases and Liquids, John-Wiley, New York (1964).

14 Chapman, S., "On the law of distribution of molecular velocities, and on the theory of viscosity and thermal conduction, in a non-uniform simple monatomic gas", Philos. Trans. R. Soc. London Ser. A., 216, 279-348 (1916).

15 Enskog, D., Kinetische Theorie der Vorgänge in Mässig Verdünnten gasen, Ph. D Thesis, Sweden (1917).

16 Chapman, S., Cowling, T.G., The Mathematical Theory of Non Uniform Gases, Cambridge University Press, London (1970).

17 Karkheck, J., Stell, G., "Kinetic perturbation theory. Structure of collision integrals for the square-well gas", J. Chem. Phys., 87, 2858-2866 (1983).

18 Tipton, E.L., Tompson, R.V., Loyalka, S.K., "Chapman-Enskog solutions to arbitrary order in sonine polynomials II: Viscosity in a binary, rigid-sphere, gas mixture", Eur. J. Mech. B-Fluid, 28, 335-352 (2009).

19 Burnett, D., "The distribution of velocities in a slightly non-uniform gas", P. Lond. Math. Soc., 39, 385-430 (1935).

20 Sone, Y., Kinetic Theory and Fluid Dynamics, Birkhauser Basel, Mumbai (2004).

21 Loyalka, S.K., Tipton, E.L., Tompson, R.V., "Chapman-Enskog solutions to arbitrary order in sonine polynomials I: Simple, rigid-sphere gas", Physica A., 379, 417-435 (2007).

22 Lin, S.T., Hsu, H.W., "Transport collision integrals for gases using the Lennard-Jones (6, n) potentials", J. Chem. Eng. Data, 14, 328-332 (1969).

23 Monchick, L., Mason, E.A., "Transport properties of polar gases", J. Chem. Phys., 35, 1676-1697 (1961).

24 Herskowitz, I., Kuleshov, G.G., "Thermophysical data inversion: The limits of uncertainty", In: Fifteenth Symposium on Thermophysical Properties, Colorado, USA (2003).

25 Maitland, G.C., Smith, E.B., "The intermolecular pair potential of argon", Mol. Phys., 22, 861-868 (1971).

26 Gough, D.W., Maitland, G.C., Smith, E.B., "The pair potential energy function for krypton", Mol. Phys., 27, 867-872 (1974).

27 Papari, M.M., "Transport properties of carbon dioxide from an isotropic and effective pair potential energy", Chem. Phys., 288, 249-259 (2003).

28 Gough, D.W., Maitland, G.C., Smith, E.B., "The direct determination of intermolecular potential energy functions from gas viscosity measurements", Mol. Phys., 24, 151-161 (1972).

29 Viehland, L.A., Mason, E.A., Morrison, W.F., Flannery, M.R., "Tables of transport collision integrals for (n, 6, 4) ion-neutral potentials", Atom Data Nucl. Data, 16, 495-514 (1975).

30 Faissat, B., Knudsen, K., Stenby, E.H., Montel, F., "Fundamental statements about thermal diffusion for a multi-component mixture in a porous medium", Fluid Phase Equilibr., 100, 209-222 (1994).

31 Schreiber, M., Vesovic, V., Wakeham, W.A., "Thermal conductivity of multicomponent poly-atomic dilute gas mixtures", Int. J. Thermophys., 18, 925-938 (1997).

32 Vesovic, V., "Thermal conductivity of polyatomic dilute gas mixtures", High Temp. High Press., 32, 163-170 (2000).

33 Uribe, F.J., Mason, E.A., Kestin, J., "Composition dependence of the thermal conductivity of low-density poly-atomic gas mixtures", Int. J. Thermophys., 12, 43-51 (1991).

34 Thijsse, B.J., Hooft, G.W., Coombe, D.A., Knnap, H.F.P., Beenakker, J.J.M., "Some simplified expressions for the thermal conductivity in an external field", Physica A., 98, 307-312 (1979).

35 Ross, M.J., Vesovic, V., Wakeham, W.A., "Alternative expressions for the thermal conductivity of dilute gas mixtures", Physica A., 183, 519-536 (1992).

36 Millat, J., Vesovic, V., Wakeham, W.A., "On the validity of the simplified expression for the thermal conductivity of Thijsse et al.", Physica A., 148, 153-164 (1988).

37 Vesovic, V., Wakeham, W.A., "Practical, accurate expressions for the thermal conductivity of atom-diatom gas mixtures", Physica A., 201, 501-514 (1993).

38 Schreiber, M., Vesovic, V., Wakeham, W.A., "Thermal conductivity of atom-molecule dilute gas mixtures", High Temp. High Press., 29, 653-658 (1997).

39 Najafi, B., Ghayeb, Y., Parsafar, G.A., "New correlation functions for viscosity calculation of gases over wide temperature and pressure ranges", Int. J. Thermophys., 21, 1011-1031 (2000).

40 O'Hara, H., Smith, F.J., "Transport collision integrals for a dilute gas", Comput. Phys. Commun., 2, 47-54 (1971).

41 Mohammad-Aghaie, D., Papari, M.M., Moghadasi, J., Haghighi, B., "Assessment of the effect of mixing rules on transport properties of gas mixtures", B. Chem. Soc. Jpn., 81, 1219-1229 (2008).

42 Al-Matar, A.K., Rockstraw, D.A., "A generating equation for mixing rules and two new mixing rules for interatomic potential energy parameters", J. Comput. Chem., 25, 660-668 (2004).

43 Halgren, T.A., "The representation of van der Waals (vdW) interactions in molecular mechanics force fields: Potential form, combination rules, and vdW parameters", J. Am. Chem. Soc., 114, 7827-7843 (1992).

44 Maitland, G.C., Wakeham, W.A., "Direct determination of intermolecular potentials from gaseous transport-coefficients alone. 1. Method", Mol. Phys., 35, 1429-1442 (1978).

45 Richenberg, D., "New simplified methods for the estimation of the viscosities of gas mixtures at moderate pressures", Natl. Eng. Lab Rept. Chem., 53, Scotland (1977).

46 Davidson, T.A., A Simple and Accurate Method for Calculating Viscosity of Gaseous Mixtures, U. S. Bureau of Mines, RI9456 (1993).

47 Poling, B.E., Prausnitz, J.M., O'Connell, J.P., The Properties of Gases and Liquids, McGraw-Hill, New York (2001).

48 Friend, D.G., NIST Mixture Properties Database Version 9.08 Users' Guide, National Institute of Standards and Technology, Boulder, USA (1992).

[1]	Chaojie Li, Xianxin Fang, Meiling Sun, Jihai Duan, Weiwen Wang. Study on two-phase cloud dispersion from liquefied CO₂ release[J]. 中国化学工程学报, 2023, 60(8): 37-45.
[2]	Xun Tao, Fan Zhou, Xinlei Yu, Songling Guo, Yunfei Gao, Lu Ding, Guangsuo Yu, Zhenghua Dai, Fuchen Wang. Effect of carbon dioxide on oxy-fuel combustion of hydrogen sulfide: An experimental and kinetic modeling[J]. 中国化学工程学报, 2023, 59(7): 105-117.
[3]	Tatyana P. Adamova, Sergey S. Skiba, Andrey Yu. Manakov, Sergey Y. Misyura. Growth rate of CO₂ hydrate film on water–oil and water–gaseous CO₂ interface[J]. 中国化学工程学报, 2023, 56(4): 266-272.
[4]	Bowen Jiang, Jia Liu, Guoqiang Yang, Zhibing Zhang. Efficient conversion of CO₂ into cyclic carbonates under atmospheric by halogen and metal-free poly(ionic liquid)s[J]. 中国化学工程学报, 2023, 55(3): 202-211.
[5]	Mingdong Sun, Dongxin Pan, Tingting Ye, Jing Gu, Yu Zhou, Jun Wang. Ionic porous polyamide derived N-doped carbon towards highly selective electroreduction of CO₂[J]. 中国化学工程学报, 2023, 55(3): 212-221.
[6]	Mengge Shang, Jing Zhang, Jinqiang Sun, Shimo Yu, Feng Hua, Xiaoxu Xuan, Xun Sun, Serguei Filatov, Xibin Yi. Amine-functionalized mesoporous UiO-66 aerogel for CO₂ adsorption[J]. 中国化学工程学报, 2023, 54(2): 36-43.
[7]	Xianglin Liu, Minjie Xu, Chenxi Cao, Zixu Yang, Jing Xu. Effects of zinc on χ-Fe₅C₂ for carbon dioxide hydrogenation to olefins: Insights from experimental and density function theory calculations[J]. 中国化学工程学报, 2023, 54(2): 206-214.
[8]	Zhongyao Zhang, Ming Gao, Xiaopeng Chen, Xiaojie Wei, Jiezhen Liang, Chenghong Wu, Linlin Wang. The Joule–Thomson effect of (CO₂ + H₂) binary system relevant to gas switching reforming with carbon capture and storage (CCS)[J]. 中国化学工程学报, 2023, 54(2): 215-231.
[9]	Vladimir S. Derevschikov, Janna V. Veselovskaya, Anton S. Shalygin, Dmitry A. Yatsenko, Andrey Z. Sheshkovas, Oleg N. Martyanov. Operating limits and features of direct air capture on K₂CO₃/ZrO₂ composite sorbent[J]. 中国化学工程学报, 2022, 46(6): 11-20.
[10]	Jipeng Dong, Fei Wang, Guanghui Chen, Shougui Wang, Cailin Ji, Fei Gao. Fabrication of nickel oxide functionalized zeolite USY composite as a promising adsorbent for CO₂ capture[J]. 中国化学工程学报, 2022, 46(6): 207-213.
[11]	Youwei Yang, Jingyu Zhang, Yueqi Gao, Busha Assaba Fayisa, Antai Li, Shouying Huang, Jing Lv, Yue Wang, Xinbin Ma. Highly dispersed nickel boosts catalysis by Cu/SiO₂ in the hydrogenation of CO₂-derived ethylene carbonate to methanol and ethylene glycol[J]. 中国化学工程学报, 2022, 43(3): 77-85.
[12]	Zhen Lu, Jie He, Bogeng Guo, Yulai Zhao, Jingyu Cai, Longqiang Xiao, Linxi Hou. Efficient homogenous catalysis of CO₂ to generate cyclic carbonates by heterogenous and recyclable polypyrazoles[J]. 中国化学工程学报, 2022, 43(3): 110-115.
[13]	Xin Li, Song Hong, Leiduan Hao, Zhenyu Sun. Cadmium-based metal-organic frameworks for high-performance electrochemical CO₂ reduction to CO over wide potential range[J]. 中国化学工程学报, 2022, 43(3): 143-151.
[14]	Yichao Wu, Zhiwei Xie, Xiaofeng Gao, Xian Zhou, Yangzhi Xu, Shurui Fan, Siyu Yao, Xiaonian Li, Lili Lin. The highly selective catalytic hydrogenation of CO₂ to CO over transition metal nitrides[J]. 中国化学工程学报, 2022, 43(3): 248-254.
[15]	Zheyu Liu, Jian Zhang, Xianjie Li, Chunming Xu, Xin Chen, Bo Zhang, Guang Zhao, Han Zhang, Yiqiang Li. Conformance control by a microgel in a multi-layered heterogeneous reservoir during CO₂ enhanced oil recovery process[J]. 中国化学工程学报, 2022, 43(3): 324-334.