Automatic implementation of thermodynamic models using computer algebra

A new package, Thermath, for the automatic implementation of thermodynamic models was developed in the Mathematica(R) programming language. Starting f rom an excess Gibbs free energy (G(E)) model or an equation of state (EOS), Thermath can be used to derive expressions for several thermodynamic prope rties and to analyze the structure of these expressions, generating a code that implements them in a computer language (Fortran77 is used in this pape r). Using the package, procedures that implement properties derived from co mmonly used G(E) models could be rapidly generated. For EOSs, two situation s occurred. Properties from simple EOSs could be readily derived and implem ented. For more complex EOS, lengthy expressions may result, and their anal ysis can be very demanding in terms of computer time. To overcome this diff iculty, a strategy to split this problem in tasks of feasible computational demand is presented. Although the applications of this paper deal with the implementation of thermodynamic models, most of the procedures developed h ere can possibly be used to implement models in other fields of science and engineering. (C) 1999 Elsevier Science Ltd. All rights reserved.