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Molecular grounds of the calculation of equilibrium and transport characteristics of inert gases and liquids in complex narrow-pore systems

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Abstract

A self-consistent approach to the calculation of equilibrium and transport characteristics of inert gases and liquids in complex narrow-pore systems based on the lattice-gas model is proposed. A supramolecular structure for fine-grained solids was constructed and the adsorbate distribution within the pore volume is described. The supramolecular structure is simulated using slit-shaped, cylindrical, spherical, and globular segments. Additionally, junctions of pore systems with different structures are included, and the heterogeneity of their walls and the presence of structural defects in the pore segments are taken into account. The distributions of molecules are described in the quasi-chemical approximation to take into account intermolecular interactions using calibration functions to correct this approximation in the near-critical area. Expressions for local and integrated flow transfer coefficients are constructed, in particular, self-diffusion, shear viscosity and heat conductivity. The contributions of the near-wall areas and the core parts of pores to the general form of phase diagrams, the effect of the pore size on the conditions of capillary condensation, and the role of surface mobility of molecules are discussed.

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  1. State Research Center of the Russian Federation “L, Ya. Karpov Institute of Physical Chemistry”, 10 ul. Vorontsovo Pole, 103064, Moscow, Russian Federation

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Tovbin, Y.K. Molecular grounds of the calculation of equilibrium and transport characteristics of inert gases and liquids in complex narrow-pore systems. Russian Chemical Bulletin 52, 869–881 (2003). https://doi.org/10.1023/A:1024440007329

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