Gibbs energy minimization in gas + liquid + solid systems

An algorithm is described for the calculation of equilibrium compositions of multiple highly nonideal liquid and solid solutions, as well as pure stoichiometric phases, coexisting with a mixture of ideal gas species at fixed temperature and pressure. The total Gibbs free energy of the system is approximated as a quadratic function of the compositions of the gas phase and stable condensed phases, in an orthogonal basis set of pure elements. Only changes in thermal energy and energy related to pressure-volume work are considered. The total Gibbs energy is minimized directly by use of both the slope and the curvature of the Gibbs energy surface with respect to the gas and condensed phase compositions in the basis elements. The algorithm described has been implemented in a computer code for the calculation of condensation sequences for cosmic nebular gases enriched in dust. Machine, compiler and library requirements for performing these calculations in the C programming language are compared. c © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 247–256, 2000