The Csiro-Npl System for the Storage and use of Thermodynamic and Physical Property Data for Chemical Process Design

Computer programs for the storage, retrieval and use of basic thermodynamic and physical property data for chemical substances are described. Methods are presented for the collection, critical assessment and pre- processing of source data for files containing enthalpy, entropy and heat capacity data for 3000 compounds, enthalpy and excess entropy for 200 dilute solutions and critical propert- ies and vapour pressure for 600 compounds. Retrieval programs are discussed which allow the tabulation or plotting of many basic and derived thermodynamic properties for chemical substances or balanced reactions. Examples are given of the use of such data to infer the stability or corrosion resistance of materials and the feasibility, yield and heat release of reactions. A general purpose calculation program is discussed which allows the equilibrium compos- ition to be found for complex systems with many species and phases, using the method of Gibbs energy minimization. Methods of correction for non-ideal behaviour in these systems are discussed, as well as methods for fixing, maximizing or minimizing any desired property of the system. Examples are given of the simulation of various laboratory Experiments and industrial processes by this method.