Investigation on characteristics of liquid self-diffusion in slit nanopores using simple quasicrystal model of liquid

doi:10.1016/j.cjche.2014.12.011

Chinese Journal of Chemical Engineering ›› 2015, Vol. 23 ›› Issue (6): 897-904.DOI: 10.1016/j.cjche.2014.12.011

Investigation on characteristics of liquid self-diffusion in slit nanopores using simple quasicrystal model of liquid

Guangze Han, Xiaoyan Wang

Department of Physics, South China University of Technology, Guangzhou 510641, China

收稿日期:2014-07-11 修回日期:2014-12-02 出版日期:2015-06-28 发布日期:2015-07-09
通讯作者: Guangze Han
基金资助:
Supported by Guangdong Science and Technology Project (2012B050600012).

Investigation on characteristics of liquid self-diffusion in slit nanopores using simple quasicrystal model of liquid

Guangze Han, Xiaoyan Wang

Department of Physics, South China University of Technology, Guangzhou 510641, China

Received:2014-07-11 Revised:2014-12-02 Online:2015-06-28 Published:2015-07-09
Contact: Guangze Han
Supported by:
Supported by Guangdong Science and Technology Project (2012B050600012).

摘要/Abstract

摘要： Dynamical properties of liquid in nano-channels attractmuch interest because of their applications in engineering and biological systems. The transfer behavior of liquid confined within nanopores differs significantly from that in the bulk. Based on the simple quasicrystal model of liquid, analytical expressions of self-diffusion coefficient both in bulk and in slit nanopore are derived from the Stokes–Einstein equation and the modified Eyring's equation for viscosity. The local self-diffusion coefficient in different layers of liquid and the global self-diffusion coefficient in the slit nanopore are deduced fromthese expressions. The influences of confinement by porewalls, pore widths, liquid density, and temperature on the self-diffusion coefficient are investigated. The results indicate that the self-diffusion coefficient in nanopore increaseswith the porewidth and approaches the bulk value as the pore width is sufficiently large. Similar to that in bulk state, the self-diffusion coefficient in nanopore decreases with the increase of density and the decrease of temperature, but these dependences are weaker than that in bulk state and become evenweaker as the porewidth decreases. Thiswork provides a simplemethod to capture the physical behavior and to investigate the dynamic properties of liquid in nanopores.

关键词: Stokes&ndash, Einstein equation, Eyring's equation, Slit nanopore, Self-diffusion coefficient, Simple quasicrystal model of liquid

Abstract: Dynamical properties of liquid in nano-channels attractmuch interest because of their applications in engineering and biological systems. The transfer behavior of liquid confined within nanopores differs significantly from that in the bulk. Based on the simple quasicrystal model of liquid, analytical expressions of self-diffusion coefficient both in bulk and in slit nanopore are derived from the Stokes-Einstein equation and the modified Eyring's equation for viscosity. The local self-diffusion coefficient in different layers of liquid and the global self-diffusion coefficient in the slit nanopore are deduced fromthese expressions. The influences of confinement by porewalls, pore widths, liquid density, and temperature on the self-diffusion coefficient are investigated. The results indicate that the self-diffusion coefficient in nanopore increaseswith the porewidth and approaches the bulk value as the pore width is sufficiently large. Similar to that in bulk state, the self-diffusion coefficient in nanopore decreases with the increase of density and the decrease of temperature, but these dependences are weaker than that in bulk state and become evenweaker as the porewidth decreases. Thiswork provides a simplemethod to capture the physical behavior and to investigate the dynamic properties of liquid in nanopores.

Key words: Stokes&ndash, Einstein equation, Eyring's equation, Slit nanopore, Self-diffusion coefficient, Simple quasicrystal model of liquid

Guangze Han, Xiaoyan Wang. Investigation on characteristics of liquid self-diffusion in slit nanopores using simple quasicrystal model of liquid[J]. Chinese Journal of Chemical Engineering, 2015, 23(6): 897-904.

Guangze Han, Xiaoyan Wang. Investigation on characteristics of liquid self-diffusion in slit nanopores using simple quasicrystal model of liquid[J]. Chin.J.Chem.Eng., 2015, 23(6): 897-904.

参考文献

[1] D.W. Bruce, D. O'Hare, R.I.Walton, Porous Materials Inorganic Materials Series, John Wiley & Sons, New York, 2011.

[2] B. Crittenden, W.J. Thomas, Adsorption Technology & Design, Butterworth- Heinemann, London, 1998.

[3] O.G. Jepps, S.K. Bhatia, D.J. Searles, Modeling molecular transport in slit pores, J. Chem. Phys. 120 (2004) 5396-5406.

[4] S.K. Bhatia, M.R. Bonilla, D. Nicholson, Molecular transport in nanopores: A theoretical perspective, Phys. Chem. Chem. Phys. 13 (2011) 15350-15383.

[5] S.K. Bhatia, D. Nicholson, Modeling self-diffusion of simple fluids in nanopores, J. Phys. Chem. B 115 (2011) 11700-11711.

[6] J.J. Magda, M. Tirrell, H.T. Davis, Molecular dynamics of narrow, liquid-filled pores, J. Chem. Phys. 83 (1985) 1888-1901.

[7] C.B. Zhang, Y.P. Chen, L.B. Yang, M.H. Shi, Self-diffusion for Lennard-Jones fluid confined in a nanoscale space, Int. J. Heat Mass Transf. 54 (2011) 4770-4773.

[8] F. Sofos, T. Karakasidis, A. Liakopoulos, Transport properties of liquid argon in krypton nanochannels: Anisotropy and non-homogeneity introduced by the solid walls, Int. J. Heat Mass Transf. 52 (2009) 735-743.

[9] C.Z. Sun, W.Q. Lu, B.F. Bai, J. Liu, Transport properties of Ar-Kr binary mixture in nanochannel Poiseuille flow, Int. J. Heat Mass Transf. 55 (2012) 1732-1740.

[10] R.B. Bird, W.E. Stewart, E.N. Lightfoot, Transport Phenomena, Second edition John Wiley & Sons, Inc., New York, 2002.

[11] E.L. Cussler, Diffusion: Mass Transfer in Fluid Systems, Third edition, Cambridge University Press, Cambridge, 2009.

[12] S. Glasstone, K.J. Laidler, H. Eyring, Theory of Rate Processes, McGraw-Hill, New York, 1941.

[13] W.D. Monnery, W.Y. Svrcek, A.K. Mehrotra, Viscosity: a critical review of practical predictive and correlative methods, Can. J. Chem. Eng. 73 (1995) 3-40.

[14] B.E. Poling, J.M. Prausnitz, J.P. O'Connell, The Properties of Gases and Liquids, Fifth edition McGRAW-HILL, New York, 2001.

[15] E. Pollak, P. Talkner, Reaction rate theory:What it was, where is it today, and where is it going? Chaos 15 (2005) 026116.

[16] S. Glasstone, K.J. Laidler, H. Eyring, The Theory of Rate Process, McGraw-Hill, New York, 1941.

[17] A.K. Kikoin, I.K. Kikoin, Molecular Physics, Mir Publishers, Moscow, 1978.

[18] G.Z. Han, Z.K. Fang,M.D. Chen, Modified Eyring viscosity equation and calculation of activation energy based on the liquid quasi-lattice model, Sci. China Phys. Mech. Astron. 53 (2010) 1853-1860.

[19] J.E. Lennard-Jones, On the determination ofmolecular fields, Proc. R. Soc. London, Ser. A 106 (1924) 463-477.

[20] W.H. Stockmayer, Second virial coefficients of polar gases, J. Chem. Phys. 9 (1941) 398-402.

[21] J.P. Hansen, I.R. Mcdonald, Theory of Simple Liquids, Third edition, Academic Press Inc, London, 2006.

[22] M.L. Bellac, F. Mortessagne, G.G. Batrouni, Equilibrium and Non-equilibriumStatistical Thermodynamics, Cambridge University Press, Cambridge, 2004.

[23] F. Rouquerol, J. Rouquerol, K. Sing, Adsorption by Powders and Porous Solids, Academic, London, 1999.

[24] S. Lowell, J.E. Shields, M.A. Thomas, M. Thommes, Characterization of Porous Solids and Powders: Surface Area, Pore Size and Density, Kluwer, Boston, 2004.

[25] W.A. Steele, The physical interaction of gases with crystalline solids: I. Gas-solid energies and properties of isolated adsorbed atoms, Surf. Sci. 36 (1973) 317-352.

[26] O.G. Jepps, S.K. Bhatia, D.J. Searles, Modeling molecular transport in slit pores, J. Chem. Phys. 120 (2004) 5396-5406.

[27] K. Tankeshwar, S. Srivastava, Dynamical model for restricted diffusion in nanochannels, Nanotechnology 18 (2007) 485714.

[28] D.R. Lide, CRC Handbook of Chemistry and Physics, 90th edition CRC Press/Taylor and Francis, Boca Raton, FL, 2010.

[29] L.P. Chen, S.J. Han, Prediction of self-diffusion coefficients of molecules in liquids, Chem. J. Chin. Univ. 13 (1992) 231-234 (in Chinese).

[30] J. Klein, E. Kumacheva, Simple liquids confined to molecularly thin layers. I. Confinement-induced liquid-to-solid phase transitions, J. Chem. Phys. 108 (1998) 6996-7009.

[31] S. Granick, Motions and relaxations of confined liquids, Science 253 (1991) 1374-1379.

Investigation on characteristics of liquid self-diffusion in slit nanopores using simple quasicrystal model of liquid

Investigation on characteristics of liquid self-diffusion in slit nanopores using simple quasicrystal model of liquid

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