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 it robust Genetic Algorithm. In addition, EST works by using Excel spreadsheets and therefore offers the innovation of it 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.

A novel, multipurpose Excel Tool for Equilibrium Speciation based on Newton-Raphson Method and on a Hybrid Genetic Algorithm

MELCHIOR, Andrea;PORTANOVA, Roberto;TOLAZZI, Marilena
2006

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 it robust Genetic Algorithm. In addition, EST works by using Excel spreadsheets and therefore offers the innovation of it 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.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11390/878299
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