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Abstract <p>In traditional calculations of phase equilibrium of mixtures, iterative methods are applied. The equation of state is used to calculate chemical potentials, and formulas (for example, Wilson’s ones) are used to calculate the initial values of equilibrium constants. However, they must be consistent. The article proposes a method of such matching. It is shown that the mismatch coefficient is greater for heavier component. Temperature ranges are found in which the matching procedure is especially necessary. The approach allows constructing a thermodynamically consistent system and eliminating some nonphysical solutions and numerical instabilities. The proposed thermodynamic matching procedure adjusts the formula to the equation and thereby improves the quality of initial approximations.</p>

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Thermodynamic Matching of the Formulas for Calculating the Phase Equilibrium of Solutions

  • 期刊论文

  • 发表日期：

    2025年12月1日

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  • E. V. Koldoba

摘要

Abstract

In traditional calculations of phase equilibrium of mixtures, iterative methods are applied. The equation of state is used to calculate chemical potentials, and formulas (for example, Wilson’s ones) are used to calculate the initial values of equilibrium constants. However, they must be consistent. The article proposes a method of such matching. It is shown that the mismatch coefficient is greater for heavier component. Temperature ranges are found in which the matching procedure is especially necessary. The approach allows constructing a thermodynamically consistent system and eliminating some nonphysical solutions and numerical instabilities. The proposed thermodynamic matching procedure adjusts the formula to the equation and thereby improves the quality of initial approximations.