Khimera is used to calculate the kinetic parameters of microscopic processes, thermodynamic and transport properties of substances and their mixtures in gases, plasmas and also of heterogeneous processes. Essential feature of Khimera is user-friendly interface for importing and utilizing the results of quantum-chemical calculations for estimating rate constants of elementary processes and thermodynamic and transport properties.
In combination with Chemical Workbench Khimera can be used efficiently for the developemnt of the of the predictive physical and chemical mechanisms and their validation. Kinetic (reaction) mechaism developemnt is a key stage of present-day technologies for the creation of hi-tech devices and processes in a wide range of fields, such as microelectronics, chemical industry, and the design and optimization of combustion engines and power stations. Khimera is capable significantly facilitate the development of kinetic mechanisms providing reliable first principal based data in the case of the absence of the experimental data and can decrease dramatically the amount of the experimental work required.
Khimera is a product of cooperation between "Kintech Lab" and MOTOROLA Digital DNA Lab (now FreescaleTM). There are no commercial analogous available.
Fields of Application
Khimera incorporates recent achievements in the development of numerical algorithms for a wide range of models of elementary physicochemical processes; these models are of particular importance for hi-tech applications in microelectronics, materials science, chemical industry, automobile and aviation industry, and power engineering. Learn more about Khimera applications.
The computation modules of Khimera allow one to calculate the kinetic parameters of elementary processes and thermodynamic and transport properties from the data on the molecular structures and properties obtained from quantum-chemical calculations or from an experiment. The molecular properties and the parameters of molecular interactions can be calculated using available quantum-chemical software (GAUSSIAN, GAMESS, JAGUAR, ADF) and directly inputted into Khimera in an automatic mode. These parameters also can be inputted from the database integrated into Chemical Workbench and Khimera packages. The results of calculations can be presented visually and exported for the further use in kinetic modeling and CFD packages.
Khimera constructs process mechanisms
Khimera and Chemical WorkBench form an integrated environment for the development of kinetic mechanisms of complex physical and chemical processes. Khimera provides a unique possibility for estimating microscopic kinetic, transport, and thermodynamic parameters of hypothetical gas-phase, heterogeneous, and plasma mechanisms. Reactor models of Chemical Workbench (including sensitivity analysis) allow the validation of the developed gas-phase, plasma, and heterogeneous nanochemical mechanisms based on the available macroscopic experimental data. Mechanism development in Khimera and Chemcal WorkBench is based on quantum-chemical data, which offers a possibility of developing kinetic mechanisms, to a certain extent, irrespectively of the experiment, so that modeling becomes predictive and significantly reduces the volume of experimental studies necessary for the mechanism development.