MTDATA - thermodynamic and phase equilibrium software from the national physical laboratory

Abstract In the past, the complexity of the chemical and phase equilibria established during many industrial processes has prevented the kind of in-depth understanding of their thermodynamics necessary for successful and efficient process control. Predictive thermochemistry, as embodied within MTDATA, makes such an understanding possible. MTDATA allows equilibria to be calculated for multicomponent systems of practical interest, containing many different types of phase, from critically assessed data for their component binary and ternary subsystems. Very complicated calculations can be undertaken with as many as thirty different components and 500 phases being considered simultaneously. A number of modules are incorporated for critically assessing, manipulating and retrieving the data, making various types of calculation and plotting binary, ternary, multicomponent, and predominance area diagrams. Facilities are also available for users to link the complexities of phase equilibrium calculations within MTDATA to their own software or to third party commercial software packages enabling users to simulate unit operations within an industrial plant or to integrate kinetic effects. Special derivatives of MTDATA are also now being developed to provide the sophisticated capabilities within MTDATA to non-expert users for special applications using carefully designed graphical user interfaces, which are both easy to use, and which provide output specifically designed for the particular industrial need.