论文标题

FastChem 2:改进的计算机程序,用于确定任意元素分布的气相化学平衡组成

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

论文作者

Stock, Joachim W., Kitzmann, Daniel, Patzer, A. Beate C.

论文摘要

复杂的中性/离子化学平衡组合物的计算是无价的,可以获得例如科学见解,例如,极性行星和凉爽的恒星的大气。我们介绍了FastChem 2,这是已建立的半分析热化学平衡代码FastChem的新版本。原始版本仅限于包含大量氢的气氛,而FastChem 2也适用于由任何其他物种(例如CO $ _2 $或N $ _2 $)主导的化学混合物。新的C ++代码和可选的Python模块可在https://github.com/exoclime/fastchem上公开获得。该程序是向后兼容的,因此可以轻松替换以前的版本。我们通过添加HNC,FEH,TIH,Ca $^ - $和一些有机分子来更新热化学数据库。现在,在热化学数据库中,总共有523种,包括28个化学元素。用户可以将物种总数减少到例如增加计算性能,或者如果有热化学数据可用,则可以添加更多物种。该程序对其先前版本进行了验证,并在延长的压力温度网格上进行了广泛的测试,其压力从$ 10^{ - 13} \,\ Mathrm {bar} $最高到$ 10^3 \,\ \ Mathrm {bar} $和温度在$ 100 \,\,\,\,\ Mathrm之间FastChem 2成功应用于许多不同的情况,包括氮,碳和氧气为主的大气以及没有氢和氦气的测试用例。在扩展压力温度的网格FastChem 2上平均的速度比以前的版本快50倍,并且也适用于无法使用版本1处理的情况。

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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