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FastChem 2: An improved computer program to determine the gas-phase chemical equilibrium composition for arbitrary element distributions

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arxiv 2206.08247 v2 pith:XCZ2YVGE submitted 2022-06-16 astro-ph.EP astro-ph.SRphysics.chem-ph

classification astro-ph.EPastro-ph.SRphysics.chem-ph
keywords fastchemversionchemicalmathrmspeciesthermochemicalatmospheresequilibrium
verification ladder T0 review T1 audit T2 compute T3 formal

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abstract

The computation of complex neutral/ionised chemical equilibrium compositions is invaluable to obtain scientific insights of, for example, the atmospheres of extrasolar planets and cool stars. We present FastChem 2, a new version of the established semi-analytical thermochemical equilibrium code FastChem. Whereas the original version is limited to atmospheres containing a significant amount of hydrogen, FastChem 2 is also applicable to chemical mixtures dominated by any other species, such as CO$_2$ or N$_2$. The new C++ code and an optional Python module are publicly available under the GPLv3 license at https://github.com/exoclime/FastChem. The program is backward compatible so that the previous version can be easily substituted. We updated the thermochemical database by adding HNC, FeH, TiH, Ca$^-$, and some organic molecules. In total 523 species are now in the thermochemical database including 28 chemical elements. The user can reduce the total number of species to, for example, increase the computation performance or can add further species if the thermochemical data are available. The program is validated against its previous version and extensively tested over an extended pressure-temperature grid with pressures ranging from $10^{-13}\,\mathrm{bar}$ up to $10^3\,\mathrm{bar}$ and temperatures between $100\,\mathrm{K}$ and $6000\,\mathrm{K}$. FastChem 2 is successfully applied to a number of different scenarios including nitrogen, carbon, and oxygen-dominated atmospheres as well as test cases without hydrogen and helium. Averaged over the extended pressure-temperature grid FastChem 2 is up to 50 times faster than the previous version and is also applicable to situations not treatable with version 1.

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Cited by 2 Pith papers

Reviewed papers in the Pith corpus that reference this work. Sorted by Pith novelty score. Full citation record

  1. Characterizing the oxidation state of rocky exoplanets with the Large Interferometer for Exoplanets (LIFE)

    astro-ph.EP 2026-07 conditional novelty 5.5 of 10

    LIFE baseline mid-IR observations of Earth-sized planets at 10 pc can retrieve CO2, CH4, and NH3 well enough to distinguish mantle redox states from IW-6 to IW+6 under the paper's modeling assumptions.

  2. The atmospheric vertical structure of Uranus and Neptune from thermochemical models: the impact of model assumptions

    astro-ph.EP 2026-08 conditional novelty 4.0 of 10

    Varying assumed metallicity, C/O, S/N, and 1-bar temperature in thermochemical equilibrium models changes predicted mixing ratios and cloud decks of Uranus and Neptune by more than an order of magnitude, and thermal p...

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