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Structural analysis of multicomponent reaction models: Part II. Formulation of mass balances and thermodynamic constraints
Author(s) -
Sorensen Jan P.,
Stewart Warren E.
Publication year - 1980
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.690260117
Subject(s) - chemistry , set (abstract data type) , chemical reactor , chemisorption , type (biology) , thermodynamics , catalysis , computer science , physics , organic chemistry , ecology , biology , programming language
Simulation of chemical reactors requires the formulation of mass balances, often coupled with thermodynamic constraints such as ionization and chemisorption equilibria. We provide a systematic procedure for selecting the smallest sufficient set of dependent variables and a corresponding set of mass balances. The procedure depends on the type of reactor, and is developed for two common reactor types. The procedure is implemented on a computer and illustrated by examples from catalysis and electrochemistry.