Run chemical kinetics of combustion, catalyst reactor and enzyme reactions. Kintecus is a compiler to model the reactions of chemical, biological, nuclear and atmospheric processes using three input spreadsheet files: a reaction spreadsheet, a species description spreadsheet and a parameter description spreadsheet. For thermodynamics, an optional thermodynamics description spreadsheet can be supplied. In addition, one can fit/optimize almost any numerical value (rate constants, initial concentrations, Troe factors, third body enhancements, energy of activation, starting temperature, etc.) against an experimental or "fabricated" dataset. Kintecus has been designed with ease of use in mind. There is absolutely no programming, compiling or linking required.

Kintecus Features:
1. The capability to convert Chemkin-II/Chemkin-III/Senkin models to Kintecus format. Kintecus can run almost any converted Chemkin model. Once converted, you may apply any Kintecus feature to the system. Do not be surprised to see the converted system run much faster! In addition, Kintecus can use multiple Chemkin thermodynamic databases at the same time and provides a way to use "reserve" species to a respective thermodynamic database. One can also convert the databases to a "freeform" format, which can be loaded into Excel or Lotus 1-2-3. The "freeform" database is much easier to maintain and update. In addition, the converted model is not limited to several elements, in fact, your model can contain the entire Periodic Table.
2. Comes with multiple thermodynamic databases containing thermodynamic data (G,E,H,S,Cp,K,Kp) on several thousand species over a wide temperature range (300K-6000K)!
3. Reactions, adiabatic or non-adiabatic (isothermal), can be performed under isochoric (constant volume) or isobaric (constant pressure) with a simple flick of a switch along with optional volume, temperature, concentration wave perturbations or set profiles.
4. The capability to model thousands and thousands of reactions in a relatively short time. Kintecus has been used with models as large as 120,000+ chemical reactions. You will not find anything faster than Kintecus.
5. A very thorough and easy-to-use Uncertainty Analysis (Monte Carlo sampling runs) to
6. calculate "real-life" averaged behaviors with confidence bands/standard deviations of your
7. chemical system given Gaussian/Poisson/Uniform deviations.
8. Fit/Optimize rate constants, initial concentrations, Lindemann/Troe/SRI/LT parameters, enhanced third body factors, initial temperature, residence time, energy of activation and many other parameters against your dataset(s). Note that Kintecus will actually fit the parameters at EXACTLY the time your data was measured. Unlike other programs, Kintecus DOES NOT interpolate a function against your data and then fit the values against this interpolation. There is absolutely no need to "clean" your data, suggest interpolation methods nor specify timing meshes against your experimental data since Kintecus calculates values at exactly the times you specify in your experimental datafile. Kintecus V3.8 and above can also perform accurate bootstrapping of errors.
9. Full output of global normalized sensitivity coefficients selectable at any specified time or times. Normalized sensitivity coefficients are used in accurate mechanism reduction, determining which reactions are the main sources and sinks (network analysis) and which also shows which reactions require accurate rate constants and which ones can have essentially guessed rate constants.
10. The capability to use profiles or perturbations of any wave pattern for any species, temperature, volume or hv. Using profiles/perturbations can also be used for studying very realistic systems, such as quenching affects, dissolution of various gases into a system over time, induction of current into a system, heat flow into a system, a piston compressing the reaction chamber and so on.
11. A strong parser with automatic mass & charge balance checker for those reactions that the graduate student "supposedly" entered in correctly but the model is yielding incorrect results or is divergent.
12. As you can see in the above reaction, fractional coefficients for species! Now you can finally model that last step in the Oregonator or crunch 100 elementary reaction steps in one reaction step!
13. Built in support for special reactions such as: reactions involving third-bodies (M), fall-off reactions (Troe, Lindemann, SRI, etc.) , enhanced third bodies, exclusive multiple enhanced third bodies, vibrational transfer reactions (Landau-Teller) and many others.
14. Some heterogeneous chemistry can be modeled. For example, a species in the aqueous phase will not contribute to the overall pressure in the system or be involved in third-body reactions or fall- off reactions. Gaseous species can "enter" other phases through out a simulation and vice-versa.
15. Automatic generation of the species spreadsheet file using the reaction spreadsheet file. Why waste time finding, entering and initializing all the different species in your kinetic scheme?
16. The capability to do reactions in a continuous stirred tank reactor or homogenized plug-flow reactors (CSTR,PFR) with multiple inlets and outlets and independent FLOW temperatures.
17. Equilibrium calculations. Why design a kinetic scheme when all you have to do is give
18. Kintecus a listing of all the relevant species in your system. No need for ANY
19. REACTIONS! In fact, you do not even have to specify which species are reactions or
20. products! You can even perform phase stability plots of systems over ranges of temperatures,
21. pressures, volumes and concentrations of other species. You can even fit/optimize experimental data against your equilibrium model.
22. The capability to compute all internal Jacobians analytically. This is very useful for simulating very large kinetic mechanisms (more than 50,000 chemical reactions). Finite difference methods can cause underflow or overflow errors in approximately such large Jacobians during the simulation.
23. Perform eigenvalue-eigenvector analysis of the Jacobians of the system as the model runs. This is useful for metabolic control analysis (stability analysis).
24. Easily perform four types of scanning: combinatorial, parallel, parallel-repeat and sequential.
25. Dynamic mode for feedback and/or dynamic simulation runs and external user control of Kintecus.
26. The capability to perform complex hierarchical cluster analysis on temporal concentration profiles of the network with/without experimentally obtained temporal concentration profiles. Hierarchical cluster analysis in Kintecus has the capability to group related and unrelated parts of temporal concentration profiles in a meaningful, quantitative way. This grouping allows a user to clearly see patterns that were initially indiscernible or hidden.
27. Support for Excel and Lotus spreadsheet programs.

Entering Simple Models
For your reactions, you must first create a model spreadsheet file. If you have Microsoft's Excel you can open the Kintecus_workbook.xls or any one of the sample xls workbooks and edit the model, species or parm data worksheets. Afterwards, you can run/plot your model by clicking on one of the buttons located on the CONTROL worksheet. If you are not going to use a spreadsheet, it's recommended to use a text editor (such as MS-DOS's "EDIT" or UNIX's vi or emacs) and use a comma to separate the fields. In the first column enter the reaction constants, and in the second column enter the reaction. If you start a line with, "#', or double quotes, ' " ', the line will be taken as a comment. End the reaction sheet with END + RETURN on one line. Use "==>' to represent yields and "=" to represent a reaction that can go forward and backward (with the backward step having a reverse rate constant, kb , of one (1.0) if thermodynamic mode is NOT specified).

Limitations:
* 10 days trial

The license of this software is Free Trial Software, the price is $649.95, you can free download and get a free trial.