Related papers: FastChem: A computer program for efficient complex…
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…
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…
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…
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…
The large quantity and high quality of modern radio and infrared line observations require efficient modeling techniques to infer physical and chemical parameters such as temperature, density, and molecular abundances. We present a computer…
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…
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…
Simple and robust algorithms are developed for compressible Euler equations with the stiffened gas equation of state (EOS), representing gaseous mixtures in thermal equilibrium and without chemical reactions. These algorithms use a fully…
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…
$T, p$ flash calculations determine the correct number of phases at phase equilibrium and their compositions for fixed temperature and pressure. They are essential for chemical process simulation and optimization. The convex envelope method…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…
Chemistry plays an important role in the interstellar medium (ISM), regulating heating and cooling of the gas, and determining abundances of molecular species that trace gas properties in observations. Although solving the time-dependent…
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…
Quasi-N-body simulations, such as FastPM, provide a fast way to simulate cosmological structure formation, but have yet to adequately include the effects of massive neutrinos. We present a method to include neutrino particles in FastPM,…
A method for integrating the chemical equations associated with nuclear combustion at high temperature is presented and extensively checked. Following the idea of E. M\"uller, the feedback between nuclear rates and temperature was taken…
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…
This paper presents a novel methodology for fast simulation and analysis of transient heat transfer. The proposed methodology is suitable for real-time applications owing to (i) establishing the solution method from the viewpoint of…
We introduce FastPM, a highly-scalable approximated particle mesh N-body solver, which implements the particle mesh (PM) scheme enforcing correct linear displacement (1LPT) evolution via modified kick and drift factors. Employing a…
Determining the atomic and molecular content of the interstellar medium (ISM) as a function of environmental parameters is of fundamental importance to understand the star-formation process across the epochs. Although there exist various…