Software Package for Calculating Equilibria in Water-Salt Systems

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发表日期：

2026年4月1日

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A. V. Dzuban,
A. L. Voskov,
E. V. Belova,
A. V. Nesterov,
A. A. Novikov,
M. N. Mamontov,
I. A. Uspenskaya

摘要

Abstract

The general structure of the software package (SP) being developed for calculating phase and chemical equilibria in water–salt systems is described, as well the principles of database formation. Examples of modeling specific systems presented in the SP are given. Currently, the database includes parameters of the Pitzer and/or Pitzer–Simonson–Clegg models for cations H⁺, Na⁺, K⁺, Ca²⁺, Mg²⁺, Cu²⁺, Zn²⁺, Ni²⁺, Co²⁺, \({\text{UO}}_{2}^{{2 + }}\) , Al³⁺, RE³⁺ (RE = Y, La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Er, Yb), and Th⁴⁺ and anions OH^–, Cl^–, \({\text{NO}}_{3}^{ - }\) , \({\text{SO}}_{4}^{{2 - }}\) , \({{{\text{H}}}_{{\text{2}}}}{\text{PO}}_{4}^{ - }\) , \({\text{HPO}}_{4}^{{2 - }}\) , \({\text{PO}}_{4}^{{3 - }}\) , \({\text{C}}{{{\text{H}}}_{{\text{3}}}}{\text{SO}}_{3}^{ - }\) (Ms is methanesulfonate), PHTH^–, and PHT^2– (PHT is phthalate).