Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
201209 | Fluid Phase Equilibria | 2013 | 14 Pages |
Abstract
We develop a new algorithm for the calculation of phase splitting at constant volume, temperature, and moles. The method is based on the direct minimization of the total Helmholtz free energy of the mixture with respect to the mole- and volume-balance constraints. The algorithm uses the Newton–Raphson minimization method with line-search and modified Cholesky factorization of the Hessian to produce a sequence of states with decreasing values of the total Helmholtz free energy. The algorithm is initialized using an initial guess that is constructed using the results of the constant volume stability testing. The speed and robustness of the algorithm are demonstrated by a number of examples of two-phase equilibrium calculations.
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Chemical Engineering (General)
Authors
Tereza Jindrová, Jiří Mikyška,