KintechDB is a database for storing chemical species data, elementary chemical processes and compiled chemical kinetic mechanisms. The primary users are researchers and engineers working in chemical engineering, combustion, catalysis, metallurgy and microelectronics areas.
KintechDB can be used as enterprise information system for accumulation of organization-scale data or just as a reference book with initial set of reference data. It is network-based for easy sharing and everywhere access of data.
KintechDB highlights
Comprehensive set of physical and chemical characteristics for substances and reactions in gases and plasma
Atomic and molecular properties
The content of the atomic and molecular properties is aimed on providing the data for accurate calculation of thermodynamic properties of individual substances and include:
- Energy levels and atomic and molecular constants for diatomic and polyatomic molecules
- Rotational and vibrational constantsfor ground electronic state and excited electronic states of the particles
- Information about internal rotations in the polyatomic molecules
Thermodynamic properties of the individual substances
- Thermodynamic functions of substances in standard state: Enthalpy, Gibbs Free energy, Entropy, Heat capacity
- polynomial approximation coefficients for thermodynamic functions in IVTAN and NASA formats (simultaneous), eliminating recalculation of the polynomial coefficients in third-party software and loss of approximation accuracy
The content of the thermodynamic properties database provides thermodynamic properties of substances in two widespread formats for engineering applications:
Transport properties of the substances in gas phase
The transport properties database contains an extended set of species interaction parameters for accurate calculation of transport properties of gases and includes:
- Coefficients of six model potentials for like (O-O, N2-N2, etc.) and unlike (O-N2, etc.) particles for accurate calculation of transport properties in comparison with standard combination rules:
- Standard Lennard-Jones (12-6)
- Lennard-Jones (m-6), general purpose
- Buckingham-Corner (exp-6-f), general purpose
- Stockmayer, for polar gases
- Born-Mayer exponential potential, for high temperature calculations
- HFD-B potential of high accuracy, for noble gases
Rates of Elementary processes in gases and plasma
The Rates of elementary processes database is aimed to unite the rates of different types of processes in frame of the same database for multi-disciplinary studies and accumulation of data. It includes:
- Classification and recognition of the class of the process:
- Chemical
- Electronical (reactions with electrons)
- Optical (atomic and molecular optical transitions)
- Energy-exchange (V-V, V-R, V-T relaxation)
- Coefficients for rate constant approximations:
- Arrhenius
- Troe
- SRI
- Chebyshev polynomial interpolation
- General Pressure interpolation
- Cross-sections approximation and tables for reactions with electrons:
- JILA tables
- Analytic approximations for cross-section
- Atomic optical line broadening information can be entered, which accounts for several broadening mechanisms (resonance, van der Waals, Stark)
Compiled kinetic mechanisms of complex physicochemical processes in gases and plasma
The Mechanisms database is aimed on storing the kinetic mechanisms as a set of interrelated lists of species and elementary processes among them with appropriate data (thermochemical, transport, rate constants). The processes of the different classes (chemical, optical, with electrons) can be stored in the same complex physicochemical mechanism.
Reference data provided with KintechDB distributive
- Atomic/Molecular properties of 800 species
- Interaction potentials for 800 species
- Thermochemistry of 4500 pure substances in gas-, liquid-, and condensed phase with guaranteed smoothness of the thermodynamic functions at the boundaries of the adjacent approximation intervals
- 6000 elementary processes for combustion and plasma
- 50 compiled and validated chemical kinetic mechanisms for combustion and chemically active plasma (plasma-chemistry, plasma light sources)
Data management
The data management capabilities of KintechDB are provided to accumulate and constantly update the organization (lab or institution) knowledge base for complex physicochemical processes in gases and plasma.
The data management capabilities include:
- Input, revision, search of information on the fundamental physical and chemical properties of substances, atoms, molecules, processes, and mechanisms, stored in the database
- Version history and author tracking (who? when? why?)
- Multiple user accounts, setting data access rights for users (admin, contributor, user)
- local and remote access to the database through the internet
Analysis: visualization and comparison of multiple instances in the data base
To couple with the multiple data entries in the data base the analysis tools are implemented in KintechDB:
- Comparison of the chemical kinetic mechanisms by substance and processes entries
- Comparison of the chemical kinetic mechanisms by numerical approximations for similar entries (substance thermodynamics, reaction rate constant/cross-section)
- Individual reaction thermochemical analysis (equilibrium constant, forward/backward rate constants calculator)
- Built-in visualization of temperature and pressure dependences
- Generation of the table for thermodynamic function in TPIS and JANAF formats
- Search and display of the processes only for the specified substances, reaction class or subclass
Compatibility with third-party formats and software
KintechDB supports all major formats for exchange of physic-chemical information, established in scientific and engineering community:
- information export/import to formats widely used for storing physical and chemical information (Chemical WorkBench®, NASA Thermo-data, IVTANTHERMO®, CHEMKIN®);
- stored information is accessible with any Chemkin format supporting software like CHEMKIN, CANTERA, COSILAB, DARS, FLUENT, ANSYS CFX
Database purchase options
The Standard database contains basic data which fit most of applications. Suitable for those who is searching for a "box", a managing system for his own data.
The Extended database contains data for complex calculations. Best choice for those, who searches for data collection as well as for information system.
The database configurations: Standard, Extended.
Number of data in Standard database:
Substances 802
Reactions 2648
Mechanisms 3
Number of data in Extended database:
Substances Over 4150
Reactions Over 6100
Mechanisms Over 50
Product library
Download software
Contact sales