Dynamic method for computation of chemical and phase equilibria

• ODE-based approach for computation of complex thermodynamic equilibria.
• Generalized method that is able to solve chemical as well as phase equilibria.
• Physically motivated approach uses non-equilibrium rate expressions.

A generalized approach for the calculation of complex chemical and phase equilibria is presented that is based on the simulation of the dynamic evolution of a mixture from non-equilibrium initial composition towards the final equilibrium composition. The proposed method is able to solve pure chemical or phase equilibria as well as simultaneous chemical/phase equilibria. The advantage of our approach compared to conventional equilibrium calculations is the fact that the approach is physically motivated and can handle chemical and phase equilibria as well as simultaneous chemical and phase equilibria.