Evgenii B. Rudnyi

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tdlib: Computational Chemical Thermodynamics

Documentation, Download (manual included)

If you have been redirected from http://www.chem.msu.ru/~rudnyi/tdlib/*.html, look at the documentation.

This is TDLIB'00+, an updated version of TDLIB'00. I have fixed the code and now it can be compiled with gcc 3.3, at least on my Mac and on Windows with cygwin. If you need a binary, let me know.

tdlib was my major programming project from 1995 to 2000. Its feature was XML-like external representation for the developed classes. This was an effort to make a uniform computational framework for computational chemical thermodynamics. On one side, there were several iterations after species, on another, a new version of varcomp. The main drawback is that there is still no good solver to compute equilibrium in a multiphase system. Currently, this is possible only when co-existing phases are given. Originally to this end, I planned to generalize bacuy_eq, but I did not have time to accomplish it. It happened that for inverse tasks this was not the the major problem as one usually knows co-existing phases in this case.

See publications where TDLIB has been used.

See also: Experimental Datasets from Chemical Thermodynamics.


http://Evgenii.Rudnyi.Ru