Database of Chemical Reactions Designed To Achieve Thermodynamic Consistency Automatically

TLDR

The basis of the chemical and numerical judgments made during this process is briefly outlined. The development of a large database and associated software for thermodynamic parameters of aqueous chemical reactions is described, aiming to address uncertainties limiting modeling of aqueous multicomponent mixtures. The database is built by automatically reconciling large amounts of inconsistent literature data into consistent mass‑balance equations, with careful selection of optimal thermodynamic values and linear reaction combinations. A computer package is now available that can be progressively updated with new experimental data, critical evaluations, and established trends, enabling quick and convenient, up‑to‑date thermodynamic calculations.

Abstract

The development of a large database, and associated computer software, for thermodynamic parameters of chemical reactions in aqueous solution is described. The aim has been to tackle some of the uncertainties that currently restrict the chemical modeling of aqueous, multicomponent mixtures. A computer package is now available that can be informed progressively of new experimental data, critical data evaluations, and established chemical trends so that sound and up-to-date thermodynamic calculations can be quickly and conveniently performed. This has been accomplished by storing a large amount of (inherently inconsistent) chemical data from the literature and, from this, producing a consistent set of mass balance equations by automatic means. The basis of the chemical and numerical judgments made during this process is briefly outlined. The criteria for selection of the best thermodynamic values and of the best linear combinations of reactions are given particular attention.