TY - JOUR
T1 - Calculation of chemical and phase equilibria via simulated annealing
AU - Reynolds, D.
AU - Mulholland, A.
AU - Gomatam, J.
PY - 1997
Y1 - 1997
N2 - We present a new class of techniques for the solution of the chemical and phase equilibria problem for reacting species in a closed system. The minimisation of the Gibbs free energy for all the species in the system is conducted using the technique of simulated annealing (SA). The SA objective function incorporates non‐ideal equations of state. This new approach is demonstrably able to solve multi‐species and multi‐phase LTCE problems in ideal‐gas solutions, ideal solutions and mixtures of ideal and non‐ideal solutions.
AB - We present a new class of techniques for the solution of the chemical and phase equilibria problem for reacting species in a closed system. The minimisation of the Gibbs free energy for all the species in the system is conducted using the technique of simulated annealing (SA). The SA objective function incorporates non‐ideal equations of state. This new approach is demonstrably able to solve multi‐species and multi‐phase LTCE problems in ideal‐gas solutions, ideal solutions and mixtures of ideal and non‐ideal solutions.
UR - http://dx.doi.org/10.1023/A:1019163628470
U2 - 10.1023/A:1019163628470
DO - 10.1023/A:1019163628470
M3 - Article
SN - 0259-9791
VL - 22
SP - 25
EP - 37
JO - Journal of Mathematical Chemistry
JF - Journal of Mathematical Chemistry
IS - 1
ER -