相关论文: FastChem 2: An improved computer program to determ…

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…

Chemical equilibrium calculations are a key ingredient for modelling and interpreting spectroscopic observations of (exo)planets, brown dwarfs, cool stars, and protoplanetary disks. As these applications increasingly probe non-solar…

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…

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…

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…

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…

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…

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…

Due to strong irradiation, hot rocky exoplanets are able to sustain lava oceans. Direct interaction between these oceans and overlying atmospheres can provide insight into planetary interiors. In order to fully understand how the…

Chemical disequilibrium has recently become a relevant topic in the study of the atmospheres of of transiting extrasolar planets, brown dwarfs, and directly imaged exoplanets. We present a new way of assessing whether or not a Jovian-like…

Characterizing exoplanetary atmospheres via Bayesian retrievals requires assuming some chemistry model, such as thermochemical equilibrium or parameterized abundances. The higher-resolution data offered by upcoming telescopes enables more…

With the launch of the James Webb Space Telescope, we are firmly in the era of exoplanet atmosphere characterization. Understanding exoplanet spectra requires atmospheric chemical and climate models that span the diversity of planetary…

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…

Atmospheres with a high C/O ratio are expected to contain an important quantity of hydrocarbons, including heavy molecules (with more than 2 carbon atoms). To study correctly these C-rich atmospheres, a chemical scheme adapted to this…

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…

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…

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 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…

A novel approach is presented for the solution of instantaneous chemical equilibrium problems. The chemical equilibrium can be considered, due to its intrinsically local character, as a mapping of the three-dimensional parameter space…

We present an open-source Thermochemical Equilibrium Abundances (TEA) code that calculates the abundances of gaseous molecular species. The code is based on the methodology of White et al. (1958) and Eriksson (1971). It applies Gibbs…