Combined thermodynamic and kinetic models for processing of materials

Computer simulation has become an everyday practice in thermodynamic and materials research. Advanced thermochemical algorithms take into account heat transfer effects and salient reaction kinetics when applied for process models. In particular, the combination of overall reaction rates with multi-component Gibbs energy minimisation provides an effective tool for simulation of industrial thermochemical processes and processing of materials. In this work the combination of reaction kinetics and heat transfer with the Gibbs energy technique was studied by using the novel program ChemSheet, which operates through Microsoft’s Excel® spreadsheets. Such processes as: CVD process model for pure silicon production; thermochemical process model for titania pigment manufacturing; vapour pressure of Mercury in amalgams (Hg-lamp manufacturing); melting behaviour of low-temperature alloys have been modelled. With the thermochemical data available simulations can be done with any thermodynamic system. The calculation can be performed as an affinity study without a particular reactor model or with a specific reactor scheme.