title: Predictive thermodynamics for condensed phases.
abstract: Thermodynamic information is central to assessment of the stability and reactivity of materials. However, because of both the demanding nature of experimental thermodynamics and the virtually unlimited number of conceivable compounds, experimental data is often unavailable or, for hypothetical materials, necessarily impossible to obtain. We describe simple procedures for thermodynamic prediction for condensed phases, both ionic and organic covalent, principally via formula unit volumes (or density); our volume-based approach (VBT) provides a new thermodynamic tool for such assessment. These methods, being independent of detailed knowledge of crystal structures, are applicable to liquids and amorphous materials as well as to crystalline solids. Examples of their use are provided.
authors.affiliation: Nanochemistry Research Institute, Department of Applied Chemistry, Curtin University of Technology, GPO Box U1987, Perth, WA 6845, Australia. l.glasser@exchange.curtin.edu.au
authors.forename: Leslie
authors.initials: L
authors.lastname: Glasser
authors.forename: H Donald Brooke
authors.initials: HD
authors.lastname: Jenkins
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D004735:Energy Transfer; D008956:Models, Chemical; D044367:Phase Transition; D013816:Thermodynamics