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Numerical solution of nonlinear equations in chemical speciation calculations

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Abstract

Speciation calculations involve the computation of the concentration of each individual chemical species in a multicomponent–multiphase chemical system. The numerical problem is to solve a system of coupled linear and nonlinear equations subject to the constraint that all unknowns are positive. The performance and accuracy of a series of nonlinear equation solvers are evaluated: A quasi-Newton method with the global step determined by different line search and trust region algorithms, the conjugate gradient method with the global step determined by line search, and the solvers in the codes TENSOLVE, CONMIN and LBFGS.

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  1. Institute for Energy Technology, PO Box 40, N-2007, Kjeller, Norway E-mail:

    Astrid Holstad

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Holstad, A. Numerical solution of nonlinear equations in chemical speciation calculations. Computational Geosciences 3, 229–257 (1999). https://doi.org/10.1023/A:1011595429513

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