Computational methods for reactive transport modeling: A Gibbs energy minimization approach for multiphase equilibrium calculations
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- 作者：Allan M.M. Leal ; allan.leal@psi.ch" class="auth_mail" title="E-mail the corresponding author ; Dmitrii A. Kulik dmitrii.kulik@psi.ch" class="auth_mail" title="E-mail the corresponding author ; Georg Kosakowski georg.kosakowski@psi.ch" class="auth_mail" title="E-mail the corresponding author
- 关键词：Reactive transport modeling ; Chemical equilibrium ; Gibbs energy minimization ; Geochemical modeling
- 刊名：Advances in Water Resources
- 出版年：2016
- 出版时间：February 2016
- 年：2016
- 卷：88
- 期：Complete
- 页码：231-240
- 全文大小：608 K
文摘
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ra0001">We present a numerical method for chemical equilibrium calculations based on a Gibbs energy minimization approach.
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ra0002">The method is capable of determining the stable phases at equilibrium without techniques that are dependent on their types (e.g., pure minerals).
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ra0003">The chemical equilibrium algorithm is applied in reactive transport simulations to demonstrate its effective use in intensive applications.
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ra0004">The equilibrium calculations are shown to converge within a few iterations (1–5) with a warm-start approach in reactive transport simulations.