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Calibration functions in approximate simulations of equilibrium adsorption characteristics

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Abstract

The calibration functions based on an information on exact solutions were used for the uniform and nonuniform systems to enhance the accuracy of phase diagram calculations using approximate cluster methods. This approach was used for the description of adsorption on uniform surfaces (two-dimensional system) and in porous sorbents (three-dimensional system). The quasichemical approximation and accurate information on the regions of critical points in uniform lattices were used. The current state of phase diagram simulations in porous systems is discussed.

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Authors and Affiliations

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

    Yu. K. Tovbin, A. B. Rabinovich & E. V. Votyakov

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  1. Yu. K. Tovbin
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  2. A. B. Rabinovich
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  3. E. V. Votyakov
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Tovbin, Y.K., Rabinovich, A.B. & Votyakov, E.V. Calibration functions in approximate simulations of equilibrium adsorption characteristics. Russian Chemical Bulletin 51, 1667–1674 (2002). https://doi.org/10.1023/A:1021391119500

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