CHEPROO: A Fortran 90 object-oriented module to solve chemical processes in Earth Science models

Bea, Sergio; Carrera, Jesús; Ayora, Carlos; Batlle, F.; Saaltink, Maarten W.

doi:10.1016/j.cageo.2008.08.010

Cited by 48 publications

(42 citation statements)

References 30 publications

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“…In the results presented here, the solution was not sensitive to the time step. The algorithm is described by Soler-Sagarra et al (2016, for publication) and is linked to chemical library CHEPROO, which is an Object Oriented code for geochemical calculations (Bea et al, 2009).…”

Section: Numerical Formulationmentioning

confidence: 99%

Simulation of chemical reaction localization using a multi-porosity reactive transport approach

Soler-Sagarra

Luquot

Martinez-Perez

et al. 2016

International Journal of Greenhouse Gas Control

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Results of reactive transport laboratory experiments often suggest that pore scale heterogeneity induces localization of reactions (the generation of local micro environments favoring reactions that would not occur in a well-mixed Representative Elementary Volume, REV). Multi-Rate Mass Transfer (MRMT), which has been employed to reproduce hydrodynamic heterogeneity, may also be used to simulate geochemical localization. We extended the Water Mixing Approach (WMA) designed for single porosity media, to simulate chemical reactions caused by the mixing of mobile and immobile zones. The method is termed Multi-Rate Water Mixing (MRWM). The MRWM approach was employed to simulate laboratory experiments of CO2-rich brine transport through carbonate rich samples (Luquot et al., 2016, in this issue). Chemical heterogeneity in space was reproduced by varying the mineral assemblages in immobile regions. This enabled us to reproduce the generally low pH environment while allowing for high pH local zones required for the localized precipitation of kaolinite, which has been observed in reality, but cannot be modeled with conventional reactive transport formulations. The resulting model is very rich, in that it can reproduce a broad range of pore scale processes in a Darcy scale model, and complex, in that the interaction between chemical kinetics and immobile zones physical parameters is non-trivial.Peer ReviewedPostprint (author's final draft

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Section: Numerical Formulationmentioning

confidence: 99%

Simulation of chemical reaction localization using a multi-porosity reactive transport approach

Soler-Sagarra

Luquot

Martinez-Perez

et al. 2016

International Journal of Greenhouse Gas Control

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“…These functionalities facilitate linking other Fortran modules or objects to mod process MRMT.f90. For instance, reactive transport may be included in both the mobile and immobile regions, by properly linking the object-oriented tool CHEP-ROO (Bea et al, 2009) to both any conservative transport code and the module mod process MRMT.f90. The module can be downloaded from http://www.h2ogeo.upc.es/English/ English/software.htm#Mod process MRMT.…”

Section: Numerical Formulation For Mrmtmentioning

confidence: 99%

A general real-time formulation for multi-rate mass transfer problems

Silva

Carrera

Dentz

et al. 2009

Hydrol. Earth Syst. Sci.

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Abstract. Many flow and transport phenomena, ranging from delayed storage in pumping tests to tailing in river or aquifer tracer breakthrough curves or slow kinetics in reactive transport, display non-equilibrium (NE) behavior. These phenomena are usually modeled by non-local in time formulations, such as multi-porosity, multiple processes non equilibrium, continuous time random walk, memory functions, integro-differential equations, fractional derivatives or multirate mass transfer (MRMT), among others. We present a MRMT formulation that can be used to represent all these models of non equilibrium. The formulation can be extended to non-linear phenomena. Here, we develop an algorithm for linear mass transfer, which is accurate, computationally inexpensive and easy to implement in existing groundwater or river flow and transport codes. We illustrate this approach by application to published data involving NE groundwater flow and solute transport in rivers and aquifers.

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“…It was programed following the object oriented (OO) paradigm in FORTRAN 95. All geochemical processes are included by coupling PROOST to the code CHEPROO (Bea et al, 2009;Gamazo et al, 2012). CHEPROO is an OO tool specialized in complex geochemical processes.…”

Section: Numerical Reactive Transport Modelsmentioning

confidence: 99%

Modeling the hydrogeochemical evolution of brine in saline systems: Case study of the Sabkha of Oum El Khialate in South East Tunisia

Nasri

Bouhlila

Saaltink

et al. 2015

Applied Geochemistry

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We studied the effects of evaporation and groundwater flow on the formation of salt minerals in the sabkha of Oum El Khialate in South East Tunisia, which contains large amounts of sulfate sodium mineral deposits. Due to the fact that there are no important surface water bodies present in this sabkha, transport of solutes is dominated by advection rather than mixing in lakes. For our study we used both analytical conservative and numerical reactive transport models. Results showed that salinity varies with distance and may reach very high levels near a watershed where the groundwater flux is zero. As a consequence, reactive transport simulations results showed that more minerals precipitate and water activity decreases values near this watershed. Model results also showed that a sequence of precipitating minerals could be deduced after 140000 years. From the boundary of the sabkha towards the watershed the mineral sequence was dolomite, gypsum, magnesite, bloedite, halite and mirabilite. It was found that the amounts as well as the mineral precipitation distribution strongly depend on salinity and rates of inflowing water.

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CHEPROO: A Fortran 90 object-oriented module to solve chemical processes in Earth Science models

Cited by 48 publications

References 30 publications

Simulation of chemical reaction localization using a multi-porosity reactive transport approach

Simulation of chemical reaction localization using a multi-porosity reactive transport approach

A general real-time formulation for multi-rate mass transfer problems

Modeling the hydrogeochemical evolution of brine in saline systems: Case study of the Sabkha of Oum El Khialate in South East Tunisia

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