Kintecus Changelog

What's new in Kintecus 2021 Version 3

Sep 18, 2022
  • Water Purification and Analysis files are constantly being added to the package. Please check the latest package distribution for the contents.
  • (Package 3 is available for download as of Sept 2022)
  • Epidemiology models have been added under "Other" on Workbench menu.
  • More minor updates to the Kintecus Manual.

New in Kintecus 2021 Version 2 (Jul 25, 2022)

  • Several "Water Purification" models have been added to the Kintecus Workbench (there are more water purification models coming)
  • Kintecus Workbench is now a 64-bit code, so this should reduce some virus detection flags.
  • Part of the Kintecus Manual has been rewritten and corrected.
  • The User Function Option has several bug fixes[*]
  • Corrections to the Atropos Manual.

New in Kintecus 6.80 (Feb 16, 2019)

  • The ultra-accurate standard error calculation of fits known as bootstrapping now supports Global/local regression datasets for both global and local variable regressions with/without equation constraints with/without multiple datasets with/without uneven time steps/unlimited data points with/without initial conditions. This version comes with several published models in ACS/Elsevier journals. Kintecus is the only code in the world that can do this.
  • A few enhancements:A fix for thermodynamic databases that have coefficients with positive exponents represented by a space such as "1.234E 32" (it should be read in as 1.234E+32) or "9.874E 12" (9.874E+12) The older versions of Kintecus would read them as "1.234" and "9.874". Note that exponents with lower case "e" such as "1.234e 32" were always read in correctly by Kintecus.
  • Bug corrections for user defined constraints in regressions, other bug fixes.
  • The Kintecus Workbench has been expanded to include many more example models (some published), tools, examples and other codes (such as Atropos):

New in Kintecus 6.70 (Apr 10, 2018)

  • If you are getting "fatal error # 995 This version of kintecus has expired". Please download this version to correct that error!
  • Enhancements: longer variable names, international support bug fixes
  • Enhancements: international support and various small bug fixes
  • Marquardt-Levenberg should be working, though it seems to only work for two variables. It does converge very quickly...
  • This version allows a user to modify any of the 15 Marquardt-Levenberg parameters

New in Kintecus 6.51 (Jan 8, 2018)

  • User Defined Chemical Rate Equations:
  • The special USER function is new in Kintecus V6.01. You can use it to define your own chemical kinetic rate equations like this:
  • "A+B+S[USER;(variable list separated by commas) : (chemical kinetic function) ]" (<=== Note the semi-colon, ";", after USER and a colon, ":" after the variable list!)
  • Example:
  • "H+O2+S[USER;M,T,cH2,cN2,cH2O:(M-cH2-cN2-cH2O+cH2*2.86+cN2*1.26+cH2O*18.6)*3.61e17*T^(-1*0.72)*exp(-0.0/(8.314*T))]=HO2"
  • You must define all variables utilized in the function as a comma delimited list.
  • You can use T for the current temperature, P for Pressure, M for Loseschmidt's value, R for gas constant,
  • And cXXXXXXX for concentration of species XXXXXX, ie. concentration of CH4 would be cCH4.
  • The user function supports natural logarithm (log), logarithm base 10 (log10), most trig functions
  • (sin, cos, tan, atn, acos), hyperbolics (cosh, sinh, etc), square root (sqrt), absolute value (abs),
  • Exponent (exp) and other functions. For negative exponents (for example 1^-.6) you have to
  • Multiply it by minus one (-1), so 1^-0.6 become 1^(-1*0.6).
  • Please see the Kintecus-Excel spreadsheet “Combustion_workbook_OH_user_defined_functions.xls”
  • As an example of various user defined chemical kinetic rate equations.
  • Inclusion of Initial Conditions for Regression/Fitting:
  • One can now also regress/fit the initial conditions for a species (or temperature) in any of the initial_conditions.txt file.
  • This can be done by suffixing any numeric value in an initial condition file with a question mark, “?”.
  • Example, if the second data set had an unknown concentration of oxygen (using a guess of 2E19 molec/L) and a user
  • Wish to regress this against the data, then these two lines in the initial_conditions.txt will change
  • FROM:
  • Temp=615 ; isoprene=1.43e14 ; O2=1.89e19
  • Temp=610 ; isoprene=1.73e14 ; O2=2e19
  • TO:
  • Temp=615 ; isoprene=1.43e14 ; O2=1.89e19
  • Temp=610 ; isoprene=1.73e14 ; O2=2e19?
  • (note the question mark appended to 2e19)
  • A new Kintecus Workbench. Easy GUI launching of models/codes/scripts and allows one to add your own models/scripts/documentation/etc.
  • Click the "Other==>Add Your Own Stuff to the Kintecus Workbench" to add your own models/documentation/homework/weblinks/etc
  • Also, there are bug fixes, primarily in "Global Data Fitting/Regressing with Multiple User Defined Constraints"

New in Kintecus 6.01 (Apr 21, 2017)

  • This version should be able to handle all of LLNL combustion models including those that have PLOG reactions
  • This version can also apply any type of constraints in equation form between any of variable or constants for use in regression/fitting.
  • Several dozen LLNL models have been converted over to Kintecus. Several Biodiesel model surrogates, gasoline surrogate, diesel surrogates and their reduced models as well as some pure models (isooctane, carbonates, etc). There are also some organophosphate and TNT models from LLNL converted .
  • Also, the ck2kin (Chemkin to Kintecus converter) has been updated and should be able to handle most new chemkin models especially those at LLNL (where all the models below originated) and those at Combustion Chemistry Centre at National University of Ireland, Galway. The C3 lab has some useful models such as ARAMCOMECH 2.0/3.0 (2016/17) models which Kintecus fully supports.

New in Kintecus 5.8b Beta (Aug 23, 2016)

  • This version should be able to handle most of LLNL combustion models minus those that contain PLOG// entries.
  • It can also apply any type of constraints in equation form between any of variable or constants.
  • I will be support PLOG// in Kintecus in a few weeks. I've converted several dozen LLNL models over to Kintecus. Several Biodiesel model surrogates, gasoline surrogate, diesel surrogates and their reduced models as well as some pure models (isooctane, carbonates, etc) have been ported. There are also some organophosphate and TNT models from LLNL converted .
  • Also, the ck2kin has been updated and should be able to handle most new chemkin models especially those at LLNL (where all the models below originated) and those at Combustion Chemistry Centre at National University of Ireland, Galway. The C3 lab has some useful models such as ARAMCOMECH 2.0 (2016/17) models.

New in Kintecus 5.75 (Aug 23, 2016)

  • A few Windows10 issues corrected with packaging.
  • A few bugs corrected.
  • The ability to output confidence values for confidence/uncertainty runs.

New in Kintecus 5.50 (Apr 20, 2015)

  • Support for most of the special IUPAC chemical kinetics forms from the Master Chemical Mechanism (MCM)
  • Chebyshev expansions proposed by Venkatesh[32] for representing pressure fall off and temperature dependant rates of multiple well reactions
  • Users can utilize the OUTC[] operator(b) for a species for reaction rates that involve families of species.
  • More issues with boot-stapping and global regression analysis have been corrected for Windows 8 and up.
  • Kintecus package also comes now in non-package form. You won't need admin privileges to "install it", *BUT* you WILL NOT HAVE a nice, easy clear Kintecus START menu that identifies the hundreds of sample Kintecus files. Installing the package form is highly recommended!
  • General enhancements:
  • Master Chemical Mechanisms (MCM) Forms:
  • Kintecus V5.5 and up now support some of the special IUPAC chemical kinetics forms from the Master Chemical Mechanism (MCM) ( see http://mcm.leeds.ac.uk/MCM/parameters/complex.htt , http://www.iupac-kinetic.ch.cam.ac.uk/ and/or http://iupac.pole-ether.fr/ or Google/Bing "Master Chemical Mechanism"). Most of the these forms pertain with special pressure fall-off reactions that cannot be fully cast into the traditional Troe, Lindemann forms. Shown below are some those forms. The sample Kintecus-Excel worksheet “Kintecus_MCM_examples.xls” workbook contains examples of each MCM reaction explained below. Note that some of these forms have sub-forms that perform differently depending on the amount of parameters given. Also note that all rate forms shown below include k(T)=A*T^m*exp(-Ea/RT) as part of their rate equation form but they are not explicitly shown as part of it.
  • Also, under the Windows Kintecus TOOLS start-menu is a utility (for linux users it is under the MCM sub-directory), created by Dr. Fred Winiberg of JPL, that will convert most FACSIMILE codes containing MCM kinetic forms to a Kintecus MODEL spreadsheet. For more details please see manual.
  • Multiple-well, Multiple-channel Reactions Utilizing Chebyshev Polynomials:
  • Kintecus V5.5 and up now support the Chebyshev expansions proposed by Venkatesh[32] for representing pressure fall off and temperature dependant rates of multiple well reactions. Please see those references for the list of equations that are utilized in Kintecus to calculate those rates.
  • To request these Chebyshev polynomials, one uses the “CHEB” keyword in the follow format
  • A , m , Ea, Reactants + M[CHEB; Matching_Keyword; scaling_factor] ==> Products
  • The presence of the CHEB keyword will cause Kintecus to look for a text file named “chebdata.txt”. The text file chebdata.txt will contain all your reactions that might use a multiple-well, multiple-channel Chebyshev polynomials reaction. For more details please see manual.
  • Users can utilize the OUTC[] operator for species for reaction rates that involve families of species.

New in Kintecus 5.01 (Feb 7, 2014)

  • Global Data Regression/Fitting/Optimization Analysis:
  • Kintecus V5.0 and up now supports an extremely powerful global data
  • regression/fitting/analysis. You can regress or fit or optimize multiple
  • datasets that have multiple initial conditions such as temperatures,
  • pressures, concentrations or any combination and with data sets that have
  • different time scales, different time steps, different species, temperature
  • profiles, heat output, different amount of data points, etc. There are many
  • sample Kintecus-Excel worksheets demonstrating some basics of this
  • new global regression:
  • Enzyme_Regression_Fitting_Multiple_Datasets_and_initial_conditions.xls
  • POLYMER_MULTIFIT_MULTICONDITIONS.xls
  • Combustion_workbook_OH_multifit.xls
  • Enzyme_Regression_Fitting_Multiple_Datasets.xls
  • The above examples demonstrate biological, combustion and polymer
  • global experimental regressions.
  • For graphing, please remember that the Kintecus-Excel plotting
  • macros have been substantially updated to handle multiple data plotting
  • for Global Regression Analysis. This means if you wish to
  • use Global Regression Analysis you must copy your worksheets
  • to any of the above listed Kintecus-Excel Workbooks or the blank
  • Kintecus_workbook.xls Workbook.

New in Kintecus 5.0 (Feb 7, 2014)

  • Supports the ability to regress/fit against heat generated during a reaction. This is accomplished by specifying
  • “OUTC[SYSTEMH]” in the “Species Special Directives” column listed in the
  • Species worksheet for a species with the name of “enthalpy”. An example
  • Kintecus-Excel workbook demonstrating this is,
  • “Combustion_workbook_OH_enthalpy_fit.xls”. Note that the experimental
  • output containing the heat output must be named “enthalpy” for Kintecus
  • to latch on and regress against.
  • Transport Catalytic Reactions
  • Transport catalytic reactions are concerned with gas to liquid interactions.
  • Kintecus provides two types of optional fits to this reaction. For an
  • example of this type of reaction, please see the
  • “H2-O2-combustion-gas-liquid-catalytic-surface-test.xls” sample
  • Kintecus-Excel worksheet

New in Kintecus 4.55 (Aug 17, 2012)

  • Kintecus Scanning Bug

New in Kintecus 4.50 (Aug 17, 2012)

  • Kintecus will detect Infinite loops with regression/optimization and either halt/restart the optimizer.
  • ( the tests.bat script now includes about 10 more tests. This should catch any future bugs with the optimizer/regression in Kintecus)
  • Bug correction with Bootstrapping
  • During SCANNING runs, it seems in Windows Vista/7 would interfere with the just created Kintecus SCANNED files.
  • A small delay has been installed to prevent Windows from corrupting SCANNING files and causing NaN's and/or crashes

New in Kintecus 4.40 (Aug 17, 2012)

  • reactions that have more than three products and fraction stoichiometric coefficients (global reactions).
  • integrator #5 now produces more accurate results and works with NSA analyses
  • more minor corrections to third-body reactions with enhanced body coefficients.

New in Kintecus 4.35 (Jul 4, 2011)

  • This version has some minor corrections to third-body reactions with enhanced body coefficients.

New in Kintecus 4.000 (Aug 30, 2010)

  • The DASPK integrator that can be invoked through "-INT:5" switch. This new integrator can handle tough combustion models that can break the other integrators. In some cases speedups of over 100 times (10,000%) are possible. For example, the Chlorate-Iodine sample reactions model takes about 3 minutes to run utilizing "-INT:1", but finishes under 2 seconds with the DASPK integrator. Note that it is not a silver bullet and it is still recommended to stick with the first integrator, "-INT:1", then followed with the DASPK integrator, "-INT:5", if continued problems persist, then followed by #4, #2 and #3 integrators. See manual for further details.
  • Jet Propulsion Laboratory 4-parameter fit to the Troe expression ( see section 2 at http://jpldataeval.jpl.nasa.gov/download.html ) chemical kinetic forms are now supported
  • Various bug fixes
  • The chemkin to Kintecus converter tool and the other tools have been recompiled and should run under Windows7 as well as Windows Vista/XP.

New in Kintecus 3.962 (Sep 7, 2009)

  • Kintecus V3.962 has been released to correct the problem with reactions that have more than four products.

New in Kintecus 3.961 (Sep 7, 2009)

  • Some international users who have installed a non-English version of Windows98/XP/Vista were not able to run Kintecus because Kintecus could not generate a unique computer ID for their computer. This should be fixed with Kintecus V3.961.

New in Kintecus 3.960 (Jul 19, 2009)

  • Support for up to 10 products. You can now do some serious global reaction modeling.
  • Weights/standard deviation support for experimental data during fits / regression.
  • All you have to do is specify the weight or standard deviation in parenthesis after your datapoint(s).
  • Special Species Directives that will significantly help in tough regression fits of
  • experimental data that is a composite of multiple species. This feature has many important uses in regression and data analysis. For example, you are monitoring four wavelengths for absorbance, but each wavelength contains the absorbance from another species, so one cannot extract the concentrations from a kinetic one because one does not know how much "contamination" from another species absorbance, so you could not perform any data analysis with such an experiment. Now you can.
  • The ability to scale the energy source/sink with respect to changing volume in a constant pressure run.
  • Now specify a table (can be an Excel Worksheet) containing variable time steps for normalized sensitivity analyses. This is useful for mechanism reduction and elucidation.
  • Actually, you can do this with any version of Kintecus, but you had to crunch the numbers on the command line and could only do about 30 variable steps. Now you can do up to a thousand and have them all specified and easily seen/plotted on an optional Excel worksheet.
  • Bugs Corrected:
  • There is one notable bug in Kintecus 3.95 or below. If you are utilizing Normalized Sensitivity Analysis (NSA) with no temperature program and/or no thermodynamics turned on (via the –THERM switch) AND you are utilizing non-zero Arrhenius parameters (not just a rate constant), then those reactions with non-zero Arrhenius parameters with always have a Normalized Sensitivity Analysis coefficient of zero (0). Kintecus V3.96 has this bug corrected.
  • Again, this bug is fairly limited in scope as most users that use NSA either have thermodynamics on, or are only utilizing rate constants, k (not A, m and Ea), in their model with no thermodynamics.

New in Kintecus 3.953 (Aug 4, 2008)

  • Enhacements and bug fixes

New in Kintecus 3.90 (Dec 19, 2006)

  • the ability to perform complex hierarchical cluster analysis on temporal concentration profiles of the network with/without experimentally obtained temporal concentration profiles
  • Several more reaction types
  • The True Global Equilibrium feature is more robust in
  • solving systems near or at plasma temperatures and/or
  • multi-phasic systems.
  • Coupling of combinatorial scanning with output files such as system thermodynamic output, rate fluxes, species fluxes, cluster analysis, Jacobian output, eigenvector/eigenvalue output of the Jacobians.