A comprehensive mixed-solvent electrolyte model has been applied to calculate phase equilibria and other thermodynamic properties of multicomponent solutions containing salts, acids and bases in wide concentration ranges. The model combines an excess Gibbs energy model with detailed speciation calculations. The excess Gibbs energy model consists of a long-range interaction contribution represen...

Algorithmic modifications to the MELTS software package are presented in order that calculations of heterogeneous phase equilibria can be performed in the subsolidus. Methods are presented for: (1) selecting an ‘‘initial guess assemblage’’ that satisfies the bulk composition constraints; (2) detecting saturation of new phases (including liquid) in an assemblage; (3) adding and removing phases f...

The extended universal quasichemical (UNIQUAC) model is a thermodynamic model for solutions containing electrolytes and nonelectrolytes. The model is a Gibbs excess function consisting of a Debye–Hückel term and a standard UNIQUAC term. The model only requires binary ion-specific interaction parameters. A unique choice of standard states makes the model able to reproduce solid–liquid, vapor–liq...

This paper compares the performance of penalty and Lagrange multiplier approaches for the necessary unit-length constraint in the computation of liquid crystal equilibrium configurations. Building on previous work in [SIAM J. Sci. Comput., 37 (2015), pp. S157–S176; SIAM J. Numer. Anal., 53 (2015), pp. 2226–2254], the penalty method is derived and well-posedness of the linearizations within the ...