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Solute transport with multiple equilibrium‐controlled or kinetically controlled chemical reactions
Author(s) -
Friedly John C.,
Rubin Jacob
Publication year - 1992
Publication title -
water resources research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.863
H-Index - 217
eISSN - 1944-7973
pISSN - 0043-1397
DOI - 10.1029/92wr00699
Subject(s) - chemical reaction , chemical equilibrium , linear subspace , stoichiometry , thermodynamics , chemistry , homogeneous , simple (philosophy) , elementary reaction , chemical equation , statistical physics , computational chemistry , mathematics , physics , kinetics , classical mechanics , organic chemistry , pure mathematics , philosophy , epistemology
A new approach is applied to the problem of modeling solute transport accompanied by many chemical reactions. The approach, based on concepts of the concentration space and its stoichiometric subspaces, uses elements of the subspaces as primary dependent variables. It is shown that the resulting model equations are compact in form, isolate the chemical reaction expressions from flow expressions, and can be used for either equilibrium or kinetically controlled reactions. The implications of the results on numerical algorithms for solving the equations are discussed. The application of the theory is illustrated throughout with examples involving a simple but broadly representative set of reactions previously considered in the literature. Numerical results are presented for four interconnected reactions: a homogeneous complexation reaction, two sorption reactions, and a dissolution/precipitation reaction. Three cases are considered: (1) four kinetically controlled reactions, (2) four equilibrium‐controlled reactions, and (3) a system with two kinetically controlled reactions and two equilibrium‐controlled reactions.