Non-equilibrium thermodynamics for the description of transport of heat and mass across a zeolite membrane
作者： S.K. Schnell , T.J.H. Vlugt , S. Kjelstrup
DOI: 10.1533/9780857097330.3.627
关键词:
摘要: Abstract: Non-equilibrium thermodynamics offers a better and more precise way to describe transport of heat mass over membranes than the simple Fick Fourier models. In this work, we derive equations for single component (of n -butane) across zeolite membrane. We use non-equilibrium molecular dynamics (NEMD) data show how phenomena are related. Significant differences discussed between method, methods invoking Fick’s Fourier’s laws.
sci-hub.se 参考文章(11)
J. A. Dunne, R. Mariwala, M. Rao, S. Sircar, R. J. Gorte, A. L. Myers, Calorimetric Heats of Adsorption and Adsorption Isotherms. 1. O2, N2, Ar, CO2, CH4, C2H6, and SF6 on Silicalite Langmuir. ,vol. 12, pp. 5888- 5895 ,(1996) , 10.1021/LA960495Z
Irving Langmuir, THE ADSORPTION OF GASES ON PLANE SURFACES OF GLASS, MICA AND PLATINUM. Journal of the American Chemical Society. ,vol. 40, pp. 1361- 1403 ,(1918) , 10.1021/JA02242A004
Inho Lee, Hae-Kwon Jeong, Synthesis and gas permeation properties of highly b-oriented MFI silicalite-1 thin membranes with controlled microstructure Microporous and Mesoporous Materials. ,vol. 141, pp. 175- 183 ,(2011) , 10.1016/J.MICROMESO.2010.11.012
I. Inzoli, J. M. Simon, D. Bedeaux, S. Kjelstrup, Thermal diffusion and partial molar enthalpy variations of n-butane in silicalite-1. Journal of Physical Chemistry B. ,vol. 112, pp. 14937- 14951 ,(2008) , 10.1021/JP804778U
T. J. H. Vlugt, R. Krishna, B. Smit, Molecular Simulations of Adsorption Isotherms for Linear and Branched Alkanes and Their Mixtures in Silicalite Journal of Physical Chemistry B. ,vol. 103, pp. 1102- 1118 ,(1999) , 10.1021/JP982736C
Jialin Ge, S. Kjelstrup, D. Bedeaux, J. M. Simon, B. Rousseau, Transfer coefficients for evaporation of a system with a Lennard-Jones long-range spline potential Physical Review E. ,vol. 75, pp. 061604- ,(2007) , 10.1103/PHYSREVE.75.061604
S. Kjelstrup, D. Bedeaux, I. Inzoli, J.-M. Simon, Criteria for validity of thermodynamic equations from non-equilibrium molecular dynamics simulations Energy. ,vol. 33, pp. 1185- 1196 ,(2008) , 10.1016/J.ENERGY.2008.04.005
E.E. McLeary, J.C. Jansen, F. Kapteijn, Zeolite based films, membranes and membrane reactors: Progress and prospects Microporous and Mesoporous Materials. ,vol. 90, pp. 198- 220 ,(2006) , 10.1016/J.MICROMESO.2005.10.050
I. Inzoli, S. Kjelstrup, D. Bedeaux, J.M. Simon, Transport coefficients of n-butane into and through the surface of silicalite-1 from non-equilibrium molecular dynamics study Microporous and Mesoporous Materials. ,vol. 125, pp. 112- 125 ,(2009) , 10.1016/J.MICROMESO.2008.12.030
D. Dubbeldam, S. Calero, T. J. H. Vlugt, R. Krishna, T. L. M. Maesen, B. Smit, United Atom Force Field for Alkanes in Nanoporous Materials Journal of Physical Chemistry B. ,vol. 108, pp. 12301- 12313 ,(2004) , 10.1021/JP0376727