Data storage, management and analysis
- Local and remote access to KintechDB® through Internet
- Several user access levels for viewing and modifying data
- Database modification history (who? when? why?)
- Integrated Tools for data analysis (thermodynamic and kinetic data visualisation, reaction analysis tool, HTML reports)
- Data export/import in the formats supported by: Chemkin®, Chemical Workbench®, Khimera®, Fluent®, IVTANTHERMO®.
Thermodynamic properties of the individual substances database
- Information about 4300 individual substances in gas-, liquid-, and condensed phase
- Simultaneous storage of the IVTAN and NASA polynomial approximation coefficients for thermodynamic functions. This allows to eliminate the recalculation of the polynomial coefficients while transferring data from one computational software to another and keep the initial accuracy of the data
- Guaranteed smoothness of the thermodynamic functions at the boundaries of the adjacent approximation intervals
- Generation of the table for thermodynamic function in TPIS and JANAF formats
Atomic and molecular properties
- Information about energy levels and atomic and molecular constants of more than 2500 atoms, diatomic molecules and polyatomic molecules
- Information, stored in the database, can be used for calculation of the thermodynamic functions of the individual substances
- Rotational and vibrational constants are stored for ground electronic state as well as for the excited electronic states of the particles as well
- Information storage of internal rotations in the polyatomic molecules, which is required for the calculation of the thermodynamic functions of the substances
Transport properties of the substances in gas phase
- Information on inter-molecular potentials is available for more that 700 different gases
- Not only standard Lennard-Jones (12-6) potential data but another five model potentials data are available:
- 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
- Potential parameters for the like-particles (e.g., O-O, N2-N2), as well as for unlike-particles (e.g., O-N2), thus allowing to substantially increase the accuracy of the for the calculation of the transport properties in comparison with combination rules
- In addition to interaction potentials the value of Zrot is also available. Zrot – is a number of the collisions, required for the rotational relaxation of the molecule. This parameter is required for the Mason-Monchik model; this model is more accurate than the usual or modified Aiken formula for the heat conductivity due to internal degrees of freedom
Elementary processes
- Information on rate constants for more that 4000 elementary processes
- All the processes are classified according to
- Chemical
- Electronical (reactions with electrons)
- Optical (atomic and molecular optical transitions)
- Energy-exchange (V-V, V-R, V-T relaxation)
- Extended set of rate constant approximation for chemical reactions (Arrhenius, Troe, SRI, Chebyshev polynomial interpolation, General Pressure interpolation)
- Extended set of cross-sections approximation for reactions with electrons (JILA tables, analytic approximations for cross-sections of the processes)
- Atomic optical line broadening information can be entered, which accounts for several broadening mechanisms (resonance, van der Waals, Stark)
- Search and display of the processes only for the specified substances, reaction class or subclass
Mechanisms database
- Currently, the information about 40 validated mechanisms is stored in the database. These mechanisms include combustion of the hydrogen, methane and other hydrocarbons, plasma processes in air and other gases
- The database simultaneously stores the processes of the different classes (chemical, optical, with electrons) in the same complex physicochemical mechanism
- The database allows to store all the information, required for the development of the physicochemical mechanisms in neutral gases and plasma, in the unified form
- The full Gas Phase Chemkin® format support is available.
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