Computation of Simultaneous Phase and Chemical Equilibrium

Simultaneous phase and chemical equilibrium is a phenomenon relevant to many processes in the chemical and petroleum industry, such as reactive distillation, organic synthesis in heterogeneous systems and application of reactive chemical tracers in oil reservoirs. Furthermore, the popular association equation of state (EoS) models like the SAFT-family models are essentially phase equilibrium models incorporating chemical reactions (association equilibrium). Finally, even in the case where chemical equilibrium cannot be fully reached, the equilibrium solution provides a thermodynamic limit for describing the process.


Many important phase and chemical equilibrium processes are modeled in a primitive manner. The state-of-the-art phase and chemical equilibrium algorithm can definitely be applied to those processes for a better and reliable description. Two potential application areas that will be investigated in this project are reactive chemical tracers used in oil reservoir applications and organic synthesis in heterogeneous systems. Moreover, compared with pure phase equilibrium calculation, calculation of simultaneous phase and chemical equilibrium is more challenging and less matured in computation algorithm. There is a room for developing more general and efficient algorithm that can deal with chemical reaction with more than one equilibrium phase where the phase equilibrium is described by a rigorous thermodynamic model.


In this project, the aforementioned two aspects will be addressed, with the first one focusing more on application of the state-of-the-art algorithm and the second one stressing improvement of the algorithm. The project has the generic nature of evaluating the available algorithms for simultaneous and phase equilibrium and developing a better algorithm, as well as the application purposes, namely, better describing reactive chemical tracers and organic synthesis in heterogeneous systems.


Supervisor: Senior Researcher Wei Yan,

Co-supervisor: Prof. Erling H. Stenby,


Christos Tsanas
PhD student
DTU Chemistry