Combining reaction kinetics to the multi-phase Gibbs energy calculation

Research output: Chapter in Book/Report/Conference proceedingConference article in proceedingsScientificpeer-review

1 Citation (Scopus)


Development of robust and efficient methods for the computation of multiphase systems has long been a challenge in both chemical and petroleum engineering as well as in materials science. Several techniques have been developed, particularly those which apply the Gibbs free energy minimization. In addition to calculation of global equilibrium problems, practical process simulation would benefit from algorithms, where reaction rates could be taken into account. In the present work, the method of Lagrange multipliers has been used to incorporate such additional constraints to the minimization problem, which allow a mechanistic reaction rate model to be included in the Gibbsian multi-component calculation. The method can be used to calculate the thermodynamic properties of a multiphase system during a chemical change. The applications include computational materials science, industrial process modeling with known reaction rates combined with complex heat and mass transfer effects and studies of other nonequilibrium systems.
Original languageEnglish
Title of host publication17th European Symposium on Computer Aided Process Engineering
EditorsValentin Pleşu, Paul Şerban Agachi
ISBN (Print)978-0-444-53157-5
Publication statusPublished - 2007
MoE publication typeA4 Article in a conference publication

Publication series

SeriesComputer Aided Chemical Engineering

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