Re: Potential user help : Chemkin vs. Cantera

[Arvind Menon]

Abhi,
I currently work at a company which uses its own custom build of Cantera packaged as an Excel addin. When I was in grad school, I dealt exclusively with Chemkin because at that point it was much easier to use Chemkin because cost was not an issue and I had access to a cluster that I could run Chemkin on.

Now I use the Python interface 95% of the time and am working on developing a set of custom classes using the Python wrapper for dealing with common problems such as flame speed, equilibrium temperature and composition etc.



On Saturday, 7 July 2012 14:48:36 UTC-4, Abhi wrote:

Thanks Arvind.

    I am in a university lab, so the cost may not be much of a prohibitive factor as the time and accuracy of results. I have been using Cantera for the past few days as it's free and almost ready-to-use and I am really happy with it. Your own example is all the more reason for me to lean towards Cantera. The difference that you point out is staggering ! The equilibrium function does work a whole lot faster than I expected even with my simple test cases.

   Thanks for your reply.
   Just curious, do you work with a Python interface with Cantera or anything else ?

Abhi

On Friday, July 6, 2012 7:08:47 AM UTC-5, Arvind Menon wrote:

Other than the obvious fact that Chemkin costs close to $4k (or even more) for a license, I find that Cantera is a lot faster than Chemkin for a whole range of problems. A simple example would be chemical equilibrium calculations. A while ago, I was doing a Monte Carlo simulation of different gas mixtures and comparing adiabatic flame temperatures. I had 10000 simulations, so 10000 cases. 

Chemkin took me 2 days on a 64-bit computer with 8 G of RAM. Cantera - 1 hour.

On Friday, 22 June 2012 09:55:17 UTC-7, Abhi wrote:

Hi everyone,

    I am a graduate student who works in the area of combustion CFD. Right now, I am involved in a project which would require me to do some chemistry modeling of combustion reactions in the future. Our group doesn't have much experience in this kind of modeling and we are thus unable to decide on the kind of tools we need. We were considering Chemkin, but the kind of modeling we'll be doing is not just the standard case of injecting gasoline or diesel at different positions or crank angles. We might be using fuel mixtures and products of fuel pyrolysis and the reactions might also involve free electrons obtained from a plasma source. Hence, we require something that will be easy to modify and tailor but also fairly robust and fundamental in its modeling of reactions. GUI is not a problem because we'll using this in tandem with a code written in FORTRAN and I have fairly good programming skills, and can learn Python or C++ to integrate it with the code.
My question is, can all these requirements be fulfilled by either Chemkin or Cantera, and which one would be more accurate if both are able to meet my requirements ?

Please let me know if you feel that you can reply more precisely if you know some more about the kind of usage I am talking about.
Thanks a lot to anybody who shares his opinion on this.

Abhi

[Kevin Holst]

Arnon,

 

Would it be possible for you to elaborate on how your Excel addin works? I have a lot of experience working in VBA, but not much experience at all with linking VBA subroutines to DLL files. I assume you would do something like this:

 

Public Declare Function importPhase _
    Lib "C:\(YourPathToCantera)\Cantera\cantera_shared.dll" _
    Alias "_import_phase@1284" (ByVal xml As String, ByVal name As String)

 

 

Is that on the right path?

 

Thanks!

 

Kevin Holst