title: A novel multipurpose Excel tool for equilibrium speciation based on Newton-Raphson method and on a hybrid genetic algorithm.
abstract: 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.
authors.affiliation: Dipartimento di Scienze e Tecnologie Chimiche, Università di Udine, Via Cotonificio 108, I-33100 Udine, Italy.
authors.forename: Silvia
authors.initials: S
authors.lastname: Del Piero
authors.forename: Andrea
authors.initials: A
authors.lastname: Melchior
authors.forename: Pierluigi
authors.initials: P
authors.lastname: Polese
authors.forename: Roberto
authors.initials: R
authors.lastname: Portanova
authors.forename: Marilena
authors.initials: M
authors.lastname: Tolazzi
mesh_terms: 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
chemical_list: D008024:Ligands; D011083:Polycyclic Compounds; D003035:Cobalt