Related papers: FastChem 4: New chemical elements and improved con…
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…
For the calculation of complex neutral/ionized gas phase chemical equilibria, we present a semi-analytical versatile and efficient computer program, called FastChem. The applied method is based on the solution of a system of coupled…
Cool astrophysical objects, such as (exo)planets, brown dwarfs, or asymptotic giant branch stars, can be strongly affected by condensation. Condensation does not only directly affect the chemical composition of the gas phase by removing…
We describe a unique approach to economizing the solution to the general chemical equilibrium and equation-of-state problem for late-type stars, including diatomic and polyatomic molecules, that is fast, accurate, and suitable for…
Astrochemical models can be greatly simplified, with obvious computational advantages, if the reaction networks for key species can be reduced to a bare minimum. In addition, if chemical equilibrium holds, then simple analytical solutions…
This is the first of a series of papers that will introduce a user-friendly, detailed, and modular GALactic Chemical Evolution Model, GalCEM, that tracks isotope masses as a function of time in a given galaxy. The list of tracked isotopes…
Heng & Tsai (2016) developed an analytic framework to obtain thermochemical-equilibrium abundances for H$_{2}$O, CO, CO$_2$, CH$_4$, C$_{2}$H$_{2}$, C$_{2}$H$_{4}$, HCN, NH$_3$, and N$_2$ for a system with known temperature, pressure, and…
For modeling the spectra of exoplanets one must know their atmospheric composition. This is necessary because the abundance of molecules, atoms, ions and condensates is needed to construct the total cross-section for the interaction between…
Thermochemical equilibrium is one of the most commonly used assumptions in current exoplanet retrievals. As the James Webb Space Telescope (JWST) and Ariel launch draw near, assessing the underlying biases and assumptions made when applying…
The atmospheres of super-Earths and sub-Neptunes can be strongly modified by chemical exchange with their molten interiors during long-lived magma ocean phases. Interpreting atmospheric observations requires fast models that…
Motivated by the work of Cooper & Showman, we revisit the chemical relaxation method, which seeks to enhance the computational efficiency of chemical-kinetics calculations by replacing the chemical network with a handful of independent…
We present novel, analytical, equilibrium-chemistry formulae for the abundances of molecules in hot exoplanetary atmospheres that include the carbon, oxygen and nitrogen networks. Our hydrogen-dominated solutions involve acetylene…
The Cesam code is a consistent set of programs and routines which perform calculations of 1D quasi-hydrostatic stellar evolution including microscopic diffusion of chemical species and diffusion of angular momentum. The solution of the…
The Combustion Toolbox (CT) is a newly developed open-source thermochemical code designed to solve problems involving chemical equilibrium for both gas- and condensed-phase species. The kernel of the code is based on the theoretical…
Abridged: We detail and benchmark two sophisticated chemical models developed by the Heidelberg and Bordeaux astrochemistry groups. The main goal of this study is to elaborate on a few well-described tests for state-of-the-art astrochemical…
We introduce a fast and versatile computer code, GGchem, to determine the chemical composition of gases in thermo-chemical equilibrium down to 100 K, with or without equilibrium condensation. We review the data for molecular equilibrium…
Numerical methods have become a powerful tool for research in astrophysics, but their utility depends critically on the availability of suitable simulation codes. This calls for continuous efforts in code development, which is necessitated…
equilibrium-c (eqc) is a program for computing the composition of gas mixtures in chemical equilibrium. In typical usage, the program is given a known thermodynamic state, such as fixed temperature and pressure, as well as an initial…
While many astrophysical plasmas can be modelled successfully assuming ionisation and thermal equilibrium, in some cases this is not appropriate and a non-equilibrium approach is required. In nebulae around evolved stars the local elemental…
An end-to-end platform for chemical science research has been developed that integrates data from computational and experimental approaches through a modern web-based interface. The platform offers a highly interactive visualization and…