What's New in Kintecus V2.3 ? ============================== If you are a new user you may want to read the QUICK INTRO and "What can it do ?" section for a very quick introduction to Kintecus. For those, already familiar with Kintecus you can just read this section. The main new feature in Kintecus V2.3 is the ability to 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 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. Some other changes and additions have been added such as the ability to view the delta-S,H,G,Kp, kr of the reactions, and the H, S, G, Cp, Gas Density and other physical properties of system as the simulation runs. See the .pdf file for full descriptions. In addition, some users were complaining that the Freeform spreadsheet output of Chemkin thermodynamic databases didn't included Mw, so this has also been changed. A new MAP keyword, CMW, has been added to convert the empirical Mw data field into Kintecus Mw. For examples, see the ethanol combustion, O2-OH combustion, Ozone decomposition and GRI-MECH samples which all include this keyword. Again, please refer to the .pdf documentation for a full description of these new features in V2.3 and many other additions! QUICK INTRO ============ Powerful Industrial Strength/Research Grade chemical modeling software for simulation of combustion, nuclear, biological, enzyme, atmospheric and many other processes. There are many features. One prime feature is the ability to quickly run Chemkin/SENKIN II/III models without the use of supercomputing power or FORTRAN compiling/linking. Multiple Chemkin/freestyle thermodynamic databases can be used. Isothermal/Non-isothermal, adiabatic constant volume, constant pressure (variable volume) can easily be modeled with a flick of a switch. Programmed volume (replicating engine piston motion), programmed temperature, programmed species concentration can all easily be included in your model WITHOUT C/FORTRAN programming. Heterogeneous chemistry is also easily modeled. Now can now fit or 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 experimental/fabricated dataset(s). KINTECUS V2.3 - What can it do ? ================================== 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. Kintecus has been designed with ease of use in mind. Absolutely no programming, compiling or linking required. A quick overview of the main features: The ability 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. >> The ability 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. >> 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. >> Full output of 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. >> The ability 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. >> A powerful parser with 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. Do you know a kinetics program that can completely parse and check for mass/charge balance on a reaction like this: Rate Constants , (m and Ea), REACTIONS: 1.234e-20, 1.2, 3000,CH3(((NO2)3(CO)93)3 (CH2)9)+23.30H2O+ + Co2 = A--- + B++++ +C+C+C+C+C Or how about this: Rate Constants , REACTIONS: 5.043e+20 , 3.43234 (CH4(N(PO342)43(CH3)3)34)(Os(S7)8)34++++ + 199.432 X++++ 5CH5+ ==>5.434 Some_Really_Funky_Long_Enzyme_Name+ 8 HCl + HCO3- Kintecus is able to accurately check the above reaction for mass and charge balance because you can create an optional name file containing common names for species and then their mass representation. This smart mass balance can be used for biological and nuclear reactions! Kintecus also provides duplicate reaction and species checking. >> 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! >> 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. >> 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. >> 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? >> The ability to do reactions in a continuous stirred tank reactor (CSTR) with multiple inlets and outlets. >> The ability to compute all internal Jacobians analytically. This is very useful for simulating very large kinetic mechanisms (more than 50,000). Finite difference methods can cause underflow or overflow errors in approximately such large Jacobians during the simulation. >> Support for Excel and Lotus spreadsheet programs. WHERE TO GET ??? ===================================================== http://www.ccl.net/cca/software/MS-WIN95-NT/kintecus OR vtd.cc (click on Kintecus_2X link, you can also read the online .pdf documentation) OR kintecus.com