Geochemistry at the sulfate reduction–methanogenesis transition zone in an anoxic aquifer—A partial equilibrium interpretation using 2D reactive transport modeling

2007 ◽  
Vol 71 (8) ◽  
pp. 1949-1966 ◽  
Author(s):  
Rasmus Jakobsen ◽  
Lise Cold
Keyword(s):  
Sulfate Reduction ◽  
Transition Zone ◽  
Reactive Transport ◽  
Transport Modeling ◽  
Partial Equilibrium ◽  
Reactive Transport Modeling

scholarly journals An overview of computational methods for chemical equilibrium and kinetic calculations for geochemical and reactive transport modeling

2017 ◽  
Vol 89 (5) ◽  
pp. 597-643 ◽  
Author(s):  
Allan M. M. Leal ◽  
Dmitrii A. Kulik ◽  
William R. Smith ◽  
Martin O. Saar
Keyword(s):  
Numerical Methods ◽  
Chemical Equilibrium ◽  
Reactive Transport ◽  
Mass Action ◽  
Transport Modeling ◽  
Partial Equilibrium ◽  
Integration Scheme ◽  
Reactive Transport Modeling ◽  
Kinetic Calculations ◽  
Equilibrium Calculations

AbstractWe present an overview of novel numerical methods for chemical equilibrium and kinetic calculations for complex non-ideal multiphase systems. The methods we present for equilibrium calculations are based either on Gibbs energy minimization (GEM) calculations or on solving the system of extended law of mass-action (xLMA) equations. In both methods, no a posteriori phase stability tests, and thus no tentative addition or removal of phases during or at the end of the calculations, are necessary. All potentially stable phases are considered from the beginning of the calculation, and stability indices are immediately available at the end of the computation to determine which phases are actually stable at equilibrium. Both GEM and xLMA equilibrium methods are tailored for computationally demanding applications that require many rapid local equilibrium calculations, such as reactive transport modeling. The numerical method for chemical kinetic calculations we present supports both closed and open systems, and it considers a partial equilibrium simplification for fast reactions. The method employs an implicit integration scheme that improves stability and speed when solving the often stiff differential equations in kinetic calculations. As such, it requires compositional derivatives of the reaction rates to assemble the Jacobian matrix of the resultant implicit algebraic equations that are solved at every time step. We present a detailed procedure to calculate these derivatives, and we show how the partial equilibrium assumption affects their computation. These numerical methods have been implemented in Reaktoro (reaktoro.org), an open-source software for modeling chemically reactive systems. We finish with a discussion on the comparison of these methods with others in the literature.

scholarly journals Coupling Flow, Heat, and Reactive Transport Modeling to Reproduce In Situ Redox Potential Evolution: Application to an Infiltration Pond

2020 ◽  
Vol 54 (19) ◽  
pp. 12092-12101
Author(s):  
Paula Rodríguez-Escales ◽  
Carme Barba ◽  
Xavier Sanchez-Vila ◽  
Diederik Jacques ◽  
Albert Folch
Keyword(s):  
Redox Potential ◽  
Reactive Transport ◽  
Transport Modeling ◽  
Reactive Transport Modeling ◽  
Flow Heat

Reactive transport modeling of subsurface arsenic removal systems in rural Bangladesh

2015 ◽  
Vol 537 ◽  
pp. 277-293 ◽  
Author(s):  
M.M. Rahman ◽  
M. Bakker ◽  
C.H.L. Patty ◽  
Z. Hassan ◽  
W.F.M. Röling ◽  
...  
Keyword(s):  
Reactive Transport ◽  
Arsenic Removal ◽  
Transport Modeling ◽  
Reactive Transport Modeling ◽  
Rural Bangladesh

scholarly journals PROOST: object-oriented approach to multiphase reactive transport modeling in porous media

2015 ◽  
Vol 18 (2) ◽  
pp. 310-328 ◽  
Author(s):  
P. Gamazo ◽  
L. J. Slooten ◽  
J. Carrera ◽  
M. W. Saaltink ◽  
S. Bea ◽  
...  
Keyword(s):  
Reactive Transport ◽  
Chemical Species ◽  
Object Oriented ◽  
Object Oriented Programming ◽  
Transport Modeling ◽  
Reactive Transport Modeling ◽  
Hydrodynamic Processes ◽  
Object Oriented Approach ◽  
Transport Problems ◽  
Oriented Approach

Reactive transport modeling involves solving several nonlinear coupled phenomena, among them, the flow of fluid phases, the transport of chemical species and energy, and chemical reactions. There are different ways to consider this coupling that might be more or less suitable depending on the nature of the problem to be solved. In this paper we acknowledge the importance of flexibility on reactive transport codes and how object-oriented programming can facilitate this feature. We present PROOST, an object-oriented code that allows solving reactive transport problems considering different coupling approaches. The code main classes and their interactions are presented. PROOST performance is illustrated by the resolution of a multiphase reactive transport problem where geochemistry affects hydrodynamic processes.

Addressing Water and Energy Challenges with Reactive Transport Modeling

2021 ◽  
Vol 38 (3) ◽  
pp. 109-114
Author(s):  
Hang Deng ◽  
Alexis Navarre-Sitchler ◽  
Elanor Heil ◽  
Catherine Peters
Keyword(s):  
Reactive Transport ◽  
Transport Modeling ◽  
Reactive Transport Modeling
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