Khimera is a software product from Kintech Lab intended for calculation of the kinetic parameters of microscopic processes, thermodynamic and transport properties of substances and their mixtures in gases, plasmas and also of heterogeneous processes.
The development of a kinetic mechanism 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 with Chemical WorkBench

Chemical WorkBench

Chemical WorkBench is a simulation software tool aimed at the reactor scale kinetic modeling of homogeneous gas-phase and heterogeneous processes and kinetic mechanism development. It can be effectively used for the modeling, optimization, and design of a wide range of industrially and...

, another software product from Kintech Lab

Kintech Lab

Kintech Lab is a software company headquartered in the Russia. It provides computer simulation software in the areas of combustion, energy sources, photonics, microelectronics, nanotechnology. Also Kintech Lab is the R & D company performing scientific research projects in the above-mentioned areas...

, allows both the development of complex physical and chemical mechanisms and their validation. Essential feature of Khimera is its 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.

Fields of Application

Khimera incorporates up to date achievements in the development of the 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
• power engineering.

Basic Capabilities

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 quantum-chemical software (GAUSSIAN

GAUSSIAN

Gaussian is a computational chemistry software program initially released in 1970 by John Pople and his research group at Carnegie-Mellon University as Gaussian 70. It has been continuously updated since then...

, GAMESS

GAMESS

GAMESS is a computational chemistry software program and stands for General Atomic and Molecular Electronic Structure System. The original code of GAMESS split in 1981 and now the three version differ considerably:* GAMESS * GAMESS * PC GAMESS...

, JAGUAR

JAGUAR

JAGUAR is an ab initio quantum chemistry package for both gas and solution phase calculations, with strength in treating metal-containing systems...

, ADF

Amsterdam Density Functional

Amsterdam Density Functional is a program for first-principles electronic structure calculations that makes use of density functional theory . ADF was first developed in the early seventies by the group of E. J. Baerends from the Vrije Universiteit in Amsterdam, and by the group of T. Ziegler...

) and directly imported into Khimera in an automatic mode. The results of calculations can be presented visually and exported for the further use in kinetic modeling and CFD packages.

External links

• Kintech Lab homepage
• Khimera's description
• KHIMERA (Cool tool for creating your own rxn rate constants) in "Video Review of Chemical Workbench-Tool for Modeling Reactive Flows and Developing Chemical Mechanisms"