Equilibrium Codes

[KBRman]

We have one Fluent programmer in our multi-billion dollar organization and it takes two weeks for him to get chemical equilibrium results let alone build a model. I use an old FORTRAN program (1976) that works well in a few seconds and gives me hundreds of species but it is not corporately approved so I have to run the equilibria at home and bring in the results. Does anyone else have similar problems with getting corporate approval for software? Why are large companies IT people so retarded when it comes to understanding software? I have been double booting in LINUX for 15 years and use fractal generators, OpenFOAM, etc. with great results but the biggest companies are terrified of LINUX and take decades to test even new MS programs like Windows. I learned in the old days of computer cards so I am no junior engineer but I have kept abreast of the technologies. (I think our VP of IT still uses computer cards.) We spend tens of millons of dollars every year on licenses that are effectively worthless.

 

[KBRman]

It's also impossible to make constructive suggestions due to the crushing coporate culture.

 

[Latexman]

I feel your pain brother. Been there. The great and powerful IT. At my "multi-billion dollar organization", we have to have a help desk person to install all software. We do not even have administrative rights to install software. We ran Windows 2000 until earlier this year! On the plus side of this, in 3-4 years we've only seen 1 virus get into the servers.

Does this FORTRAN program use actual experimental data (database) or estimate equilibrium data using group contribution methods (UNIFAC)? When I was a puppy, I put a thermo model together for the distillation train in our synthetic ethanol unit under the watchful eye of a published, triple PhD, thermo mastermind. I did a lot of research to obtain experimental data. Some I had interpreted from German and Russian. It turned out to be a very good model, but it took me a few months. 3-4 months, if I remember right. It had about 10 components, maybe a few more than that. Difficulty is proportional to (number of components)[sup]2[/sup].

Good luck,
Latexman

 

[KBRman]

It uses the JANAF Tables. I was using the original source code 36 years ago (on computer cards) and I converted it to run in a Basic pop-up window that runs in DOS. It also calculates Chapman-Jouguet detonations, does incident and reflected shock calcualtions, Frozen and Dynamic analysis for Rocket Propulsion, and all types of chemical equlibria calculations. It has thousands of species from the JANAF Tables and does a minimum Gibbs-Helmholtz Energy analysis. I use it for modeling combustion, gasification, etc. as well as inorganic chemical reactions. It comes in handy when modeling a coal dust explosion for example in the calculation of the velocity of the wave front for comparison with the NFPA limits and explosion venting. I use it to desing explosives of course and to determine the rojectile velocities from my patent pending gun which can develop a muzzle velocity of over Mach 22 as I have overcome the maraging issue. In a 0.50 caliber gun and typical nitro based propellant I can hit ~Mach 11 at the muzzle tip hence generate several billion ponds of force on impact, give that one to Clint Eastwood! I run it with FLUENT and we get some interesting stuff out. I also like VULCAN from the NASA air breathing jet propulsion laboratory folks for super and hypersonic CFD. It's freeware as well but far be it from the billionaires to take advantage of it. We tie ANSYS in to FLUENT to see the reaction in the vessel walls. I used to run Firebird (now VULCAN) on three parallel Crays in the old days for thermohydraulic modeling of PWR nuclear reactor PHTS's. Now VULCAN can run on any PC.