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How can I model Reactive Transport?

Posted 14 mars 2012, 09:42 UTC−4 Version 4.0a, Version 4.3 3 Replies

Roger Samso
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Hi all,

I've modelled the transport of several solutes in porous media and now I need to model the reactions that can occur among them.
I don't know how to make it nor what physics module I need to use.

I hope somebody can help me.

Thanks
3 Replies Last Post 25 sept. 2012, 06:57 UTC−4
Patrick
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Posted: 1 decade ago 15 mars 2012, 04:38 UTC−4
Reactive-transport models contribute significantly to the field of modern geosciences. A general mathematical approach to
solving models of complex bio geochemical systems is introduced. It is argued that even though mathematical models for reactive-transport simulations can be developed at various levels of approximation, the approach for their construction and application to the various compartments of the hydrosphere is fundamentally the same.


--
See Also: www.tvmi.com
Reactive-transport models contribute significantly to the field of modern geosciences. A general mathematical approach to solving models of complex bio geochemical systems is introduced. It is argued that even though mathematical models for reactive-transport simulations can be developed at various levels of approximation, the approach for their construction and application to the various compartments of the hydrosphere is fundamentally the same. -- See Also: http://www.tvmi.com
Roger Samso
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Posted: 1 decade ago 15 mars 2012, 06:37 UTC−4
Sorry I don't have clear the approach of your answer.

I need to model reactive transport of several species inside of an aquifer. I've modeled conservative transport of such species using Darcy Law, and Solute Transport. Now I'm triying to model the chemical reactions using Reaction Engineering but I don't know how to make it (it's the first time I try to make something like this).

I hope somebody can help me and show me the steps I must follow.

Thanks
Sorry I don't have clear the approach of your answer. I need to model reactive transport of several species inside of an aquifer. I've modeled conservative transport of such species using Darcy Law, and Solute Transport. Now I'm triying to model the chemical reactions using Reaction Engineering but I don't know how to make it (it's the first time I try to make something like this). I hope somebody can help me and show me the steps I must follow. Thanks
Nawaz Ahmad
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Posted: 1 decade ago 25 sept. 2012, 06:57 UTC−4
Hi,

Your task is related to geochemical reactive transport(consideration of activity coefficients in link with species concentrations) and that's why you also need activity coefficient models; which are not available in COMSOL at present(according to my know-how of COMSOL). Your problem might also involve geochemical speciation and for that your need separate algorithms(Newton-Raphson).

Reaction Engineering interface can be used for reactions but it does not have any supplement for calculation of activity coefficients. Also Reaction Engineering interface is very sensitive to initial and boundary conditions(specially for equilibrium reactions) and poses lot of difficulties for simulating the reactive transport. What I know is at present COMSOL can only be used for flow and transport and not for geochemical reactive flow and transport.

According to my observation you either need to develop your own separate geochemical reactions set-up in MATLAB and connect with COMSOL as external MATLAB function. All this is very demanding job( I am doing this task). The easiest way is to use some other software like, PHREEQC, TOUGHREACT or any other geochemical reactive transport software.




Hi, Your task is related to geochemical reactive transport(consideration of activity coefficients in link with species concentrations) and that's why you also need activity coefficient models; which are not available in COMSOL at present(according to my know-how of COMSOL). Your problem might also involve geochemical speciation and for that your need separate algorithms(Newton-Raphson). Reaction Engineering interface can be used for reactions but it does not have any supplement for calculation of activity coefficients. Also Reaction Engineering interface is very sensitive to initial and boundary conditions(specially for equilibrium reactions) and poses lot of difficulties for simulating the reactive transport. What I know is at present COMSOL can only be used for flow and transport and not for geochemical reactive flow and transport. According to my observation you either need to develop your own separate geochemical reactions set-up in MATLAB and connect with COMSOL as external MATLAB function. All this is very demanding job( I am doing this task). The easiest way is to use some other software like, PHREEQC, TOUGHREACT or any other geochemical reactive transport software.

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