Related papers: Combustion Toolbox: An open-source thermochemical …
We introduce the Control Toolbox (CT), an open-source C++ library for efficient modeling, control, estimation, trajectory optimization and Model Predictive Control. The CT is applicable to a broad class of dynamic systems but features…
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…
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…
To follow up on the unexpectedly-good performance of several coupled-cluster models with approximate inclusion of 3-body clusters [J. Chem. Phys. 151, 064102 (2019)] we performed a more complete assessment of the 3CC method [J. Chem. Phys.…
This work presents a fully coupled combustor turbine simulation framework applied to the MYTHOS aeroengine, developed within the Horizon Europe project MYTHOS, aimed at assessing the impact of Sustainable Aviation Fuels (SAFs) and hydrogen…
OCTBEC is a Matlab toolbox designed for optimal quantum control, within the framework of optimal control theory (OCT), of Bose-Einstein condensates (BEC). The systems we have in mind are ultracold atoms in confined geometries, where the…
This work introduces ChemPlasKin, a freely accessible solver optimized for zero-dimensional (0D) simulations of chemical kinetics of neutral gas in non-equilibrium plasma environments. By integrating the electron Boltzmann equation solver,…
This paper introduces ChemGen, a software package that uses code generation to integrate multispecies thermodynamics and chemical kinetics into C+-based computational physics codes. ChemGen aims to make chemical kinetics more accessible in…
CHEMSMART (Chemistry Simulation and Modeling Automation Toolkit) is an open-source, Python-based framework designed to streamline quantum chemistry workflows for homogeneous catalysis and molecular modeling. By integrating job preparation,…
Fault-tolerant quantum computation promises to solve outstanding problems in quantum chemistry within the next decade. Realizing this promise requires scalable tools that allow users to translate descriptions of electronic structure…
CMT-nek is a new scientific application for performing high fidelity predictive simulations of particle laden explosively dispersed turbulent flows. CMT-nek involves detailed simulations, is compute intensive and is targeted to be deployed…
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…
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…
In this work we present a reactions module for "Chaos Many-Body Engine" (Grossu et al., 2010 [1]). Following our goal of creating a customizable, object oriented code library, the list of all possible reactions, including the corresponding…
With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum--classical framework for leveraging problem decomposition…
As a competitive recovery method for heavy oil, In-Situ Combustion (ISC) shows its great potential accompanied by technological advances in recent years. Reservoir simulation will play an indispensable role in the prediction of the…
CG-Kit is a new code generation toolkit that we propose as a solution for portability and maintainability for scientific computing applications. The development of CG-Kit is rooted in the urgent need created by the shifting landscape of…
We present the first version of the QEngine, an open-source C++ library for simulating and controlling ultracold quantum systems using optimal control theory (OCT). The most notable systems presented here are Bose-Einstein condensates,…
The simulation and parameter optimization of coupled ocean circulation and ecosystem models in three space dimensions is one of the most challenging tasks in numerical climate research. Here we present a scientific toolkit that aims at…