Chemical Reaction

Numerical methods and mathematical models of Elmer
eisuke
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Chemical Reaction

Post by eisuke »

Hello,

I would like to solve a fluid-structure interaction problem including gas-phase chemical reaction. In the last 2 months, I try to use Elmer for the problem.

I confirmed that a fluid-structure interaction problem including only one gas can be solved. Next, I try to handle a mixture gas consists of two species with advectionDiffusionSolver. I do not understand the relation between the density solved by NS and values solved by advectionDiffusionSolver.

I hope that the sum of values equals to the density, or that the value is mass fraction. But, I am not sure. What is the relation between NS and advectionDiffusionSolver? Are there any help for this type of problem?

Best regards,
eisuke
eisuke
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Re: Chemical Reaction

Post by eisuke »

Hi,

NS Solver affects advectionDiffusionSolver.
Velocity solved by NS Solver is used in advectionDiffusionSolver.
But, advectionDiffusionSolver does not affect NS Solver.
Is this correct in ElmerSolver?
:roll:
eisuke
raback
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Re: Chemical Reaction

Post by raback »

Well, in principle so but you could easily create a functional dependence, e.g. for viscosity on concentration. I would think that this kind of approach would work for dilute systems. -Peter
eisuke
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Re: Chemical Reaction

Post by eisuke »

Thank you for reply.
I understand the difficulty to implement such a function to Elmer.
I will try to do anyway. And if i get interesting results, i will show it here.

eisuke
ChrisHarding
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Update?--Re: Chemical Reaction

Post by ChrisHarding »

Hello,

I am a chemical engineer and would really enjoy finding an open source multi-physics with chemical reaction physics such as Continuously Stirred Tank Reactor (CSTR), Plug flow Reactor (PFR), Batch Reactor, Non-Ideal Residence Time Distribution simulation, etc.

I wish I had the programming knowledge to help Elmer contributors with such a task, but I don't. Sadly, I don't really have the aptitude to learn it either. I did well in Fortran and Visual Basic, but I just don't enjoy programming.

Anyhow, is there any plans of implementing a CRE "module" in Elmer in the near future?
raback
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Re: Chemical Reaction

Post by raback »

Hi Chris

Currently there is no plans for CRE module. It would require either projects or community effort. Most new features in Elmer are created in some projects.

Chemistry as a whole is a dirty business. To have the numerical features is one thing but to have the database for chemical reactions, or at least the interfaces is an additional compilcation. Also having a chemistry model that would work for all time scales would be a large undertaking. I once almost wrote an equilibrium chemistry module that minimizes the Gibbs energy of a system but this was not quite finished (). If there is somebody in the community interested in such a module and willing to invest some effort I could dig it up. The equilibrium chemistry approach is suited for problems where the time scale of reactions is much smaller than the time scale of transport.

-Peter
ChrisHarding
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Re: Chemical Reaction

Post by ChrisHarding »

Hello Peter,

Thanks for the quick reply!

Oh well, Elmer appears to be an amazing multi-physics software anyhow! Great job!

Chris
Termo
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Re: Chemical Reaction

Post by Termo »

Hi Peter

I would be interested in your earlier efforts to make the CRE module for Elmer. If you can dig it out I will have a look at it and let you know if I can continue/finish the development for such a module.

Best regards
Rasmus
annier
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Re: Chemical Reaction

Post by annier »

Hi Peter,
The module for minimization of Gibbs energy can be an useful tool for Multiphysics work that involves surface and interfacial chemistry.
I am happy that you have put your effort in such works.
Would you please let us know what are the remaining tasks regarding that module?
Though i am a beginner in such works, I will try my best to see what i can learn from this module.
Yours
Anil Kunwar
Anil Kunwar
Faculty of Mechanical Engineering, Silesian University of Technology, Gliwice
annier
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Re: Chemical Reaction

Post by annier »

Termo wrote: Hi Peter,
I would be interested in your earlier efforts to make the CRE module for Elmer. If you can dig it out I will have a look at it and let you know if I can continue/finish the development for such a module.
Hi Rasmus and Peter,
If this Chemical Engineering module related to minimization of Gibbs free energy of a system can be implemented in Elmer, many real world applications related to thermodynamics could be numerically calculated using Elmer.
I would like to know if there can be written any code in module which would allow us to make inputs of Burcat's Thermodynamic Database (http://garfield.chem.elte.hu/Burcat/burcat.html) and NASA polynomials (http://diesel.me.berkeley.edu/~gri_mech ... _plnm.html) in the solver input file (sif) ?
Yours
Anil Kunwar
Last edited by annier on 05 Aug 2014, 16:53, edited 4 times in total.
Anil Kunwar
Faculty of Mechanical Engineering, Silesian University of Technology, Gliwice
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