A novel multipurpose Excel tool for equilibrium speciation based on Newton-Raphson method and on a hybrid genetic algorithm.
A new algorithm for simulation of chemical equilibria is developed, based on classical Newton-Raphson method applied to mass balance. This tool, named EST (Equilibrium Speciation Tool), is improved by using a robust Genetic Algorithm. In addition, EST works by using Excel spreadsheets and therefore offers the innovation of a great simplicity and versatility. In fact, it allows the users to simulate, or to obtain from experimental data, desired chemical-physical parameters as well as to interact with other available or freely created Excel tools. The reliability of this utility is here proved by comparison with some published data by other authors, concerning both complicated homogeneous and heterogeneous equilibria. In addiction its flexibility is tested computing thermodynamic parameters by using experimental calorimetric data referred to the complex formation of cobalt(II) with a macrocyclic ligand. A brief review and comparison of the relative robustness and quickness of main numerical methods are also reported.
Del Piero
Silvia
S
Dipartimento di Scienze e Tecnologie Chimiche, Università di Udine, Via Cotonificio 108, I-33100 Udine, Italy.
Melchior
Andrea
A
Polese
Pierluigi
P
Portanova
Roberto
R
Tolazzi
Marilena
M
D000465:Algorithms; D002151:Calorimetry; D003035:Cobalt / Q000737:chemistry; D003198:Computer Simulation; D003205:Computing Methodologies; D008024:Ligands; D008957:Models, Genetic; D015233:Models, Statistical; D009716:Numerical Analysis, Computer-Assisted; D011083:Polycyclic Compounds / Q000737:chemistry; D012984:Software; D013816:Thermodynamics
D008024:Ligands; D011083:Polycyclic Compounds; D003035:Cobalt