A consistent compositional formulation for multiphase reactive transport where chemistry affects hydrodynamics
Multiphase reactive transport formulations usually decouple flow (i.e., phase conservation) from reactive transport calculations (i.e., species conservation). Decoupling is not appropriate when reactions affect flow controlling variables (such as the partial pressure of gaseous components or the activity of water). We present a consistent compositional formulation that couples the conservation of all components. No explicit conservation of phases mass is required since they result from the conservation of all species in each phase. The formulation acknowledges that constant activity species do not affect speciation and can be eliminated, which reduces the number of unknowns. We discuss the formulation, the numerical solution, and the implementation into an object oriented code. The advantages of the formulation are illustrated by simulating the effect of mineral dehydration (including invariant points) on the hydrodynamic processes in an unsaturated column that reaches extremely dry conditions. © 2011 Elsevier Ltd.
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2012
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dig-idaea-es-10261-710102015-10-16T11:12:01Z A consistent compositional formulation for multiphase reactive transport where chemistry affects hydrodynamics Gamazo Rusnac, Pablo Saaltink, Maarten W. Carrera, Jesús Slooten, Luit Jan Bea, S.A. Multiphase reactive transport formulations usually decouple flow (i.e., phase conservation) from reactive transport calculations (i.e., species conservation). Decoupling is not appropriate when reactions affect flow controlling variables (such as the partial pressure of gaseous components or the activity of water). We present a consistent compositional formulation that couples the conservation of all components. No explicit conservation of phases mass is required since they result from the conservation of all species in each phase. The formulation acknowledges that constant activity species do not affect speciation and can be eliminated, which reduces the number of unknowns. We discuss the formulation, the numerical solution, and the implementation into an object oriented code. The advantages of the formulation are illustrated by simulating the effect of mineral dehydration (including invariant points) on the hydrodynamic processes in an unsaturated column that reaches extremely dry conditions. © 2011 Elsevier Ltd. Peer Reviewed 2013-03-04T11:17:00Z 2013-03-04T11:17:00Z 2012 2013-03-04T11:17:06Z artículo http://purl.org/coar/resource_type/c_6501 doi: 10.1016/j.advwatres.2011.09.006 issn: 0309-1708 Advances in Water Resources 35: 83- 93 (2012) http://hdl.handle.net/10261/71010 10.1016/j.advwatres.2011.09.006 en none Pergamon Press |
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Multiphase reactive transport formulations usually decouple flow (i.e., phase conservation) from reactive transport calculations (i.e., species conservation). Decoupling is not appropriate when reactions affect flow controlling variables (such as the partial pressure of gaseous components or the activity of water). We present a consistent compositional formulation that couples the conservation of all components. No explicit conservation of phases mass is required since they result from the conservation of all species in each phase. The formulation acknowledges that constant activity species do not affect speciation and can be eliminated, which reduces the number of unknowns. We discuss the formulation, the numerical solution, and the implementation into an object oriented code. The advantages of the formulation are illustrated by simulating the effect of mineral dehydration (including invariant points) on the hydrodynamic processes in an unsaturated column that reaches extremely dry conditions. © 2011 Elsevier Ltd. |
format |
artículo |
author |
Gamazo Rusnac, Pablo Saaltink, Maarten W. Carrera, Jesús Slooten, Luit Jan Bea, S.A. |
spellingShingle |
Gamazo Rusnac, Pablo Saaltink, Maarten W. Carrera, Jesús Slooten, Luit Jan Bea, S.A. A consistent compositional formulation for multiphase reactive transport where chemistry affects hydrodynamics |
author_facet |
Gamazo Rusnac, Pablo Saaltink, Maarten W. Carrera, Jesús Slooten, Luit Jan Bea, S.A. |
author_sort |
Gamazo Rusnac, Pablo |
title |
A consistent compositional formulation for multiphase reactive transport where chemistry affects hydrodynamics |
title_short |
A consistent compositional formulation for multiphase reactive transport where chemistry affects hydrodynamics |
title_full |
A consistent compositional formulation for multiphase reactive transport where chemistry affects hydrodynamics |
title_fullStr |
A consistent compositional formulation for multiphase reactive transport where chemistry affects hydrodynamics |
title_full_unstemmed |
A consistent compositional formulation for multiphase reactive transport where chemistry affects hydrodynamics |
title_sort |
consistent compositional formulation for multiphase reactive transport where chemistry affects hydrodynamics |
publisher |
Pergamon Press |
publishDate |
2012 |
url |
http://hdl.handle.net/10261/71010 |
work_keys_str_mv |
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