Khimera
Ab initio based tool for the quantum chemistry based calculation of the kinetic parameters of microscopic processes, thermodynamic and transport properties of substances and their mixtures in gases, plasmas and gas-solid phases boundary
Overview
Khimera is used to calculate the kinetic parameters of microscopic processes, thermodynamic and transport properties of substances and their mixtures in gases, plasmas and gas-solid phases boundary. The primary users are researchers and engineers, involved into kinetic models development as well as thermodynamic and kinetic modeling for chemical engineering, combustion, catalysis, metallurgy and microelectronics areas.
Khimera ideally fits the needs of multi scale modeling providing the link between fundamental molecular properties of individual molecules and meso-scale ensemble averaged characteristics of the reactive medium: thermodynamic and transport properties as well as rates of chemical reactions. All the models can use the results of quantum-chemical simulations as an input, thus providing the possibility to recover properties without any experimental input from user side.
Applications
Easy-to-use graphic interface
Integrated Databases of thermodynamic property data and species properties
Interface with state-of-art Quantum Chemistry codes
Extended set of the models for elementary reactions properties calculation
Postprocessing of the results
Advanced postprocessing of the results
Automatic data transfer to kinetic mechanism of CWB
Advantages
Thermal chemical gas-phase reactions
Thermal ion-molecular reactions in gases
Thermal gas-surface reactions
Diffusion-controlled chemical reactions in polar and nonpolar liquids
Processes of vibrational and electronic energy exchange
Processes of electronic excitation transfer in liquids
Photoexcitation and photodissociation processes in gases
Plasma chemical processes involving electrons
Binary and multicomponent diffusion in gases
