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February 18, 2017

Kintecus 6.01 has been released.

  •  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.


October 9th, 2016

   A few more bug fixes with the beta version of Kintecus. (download rar file here, you'll need unrar to unrar the executable).

October 2nd, 2016

Kintecus 5.9b beta (download rar file here, you'll need unrar to unrar the executable).

  •  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, click here to download) 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 which Kintecus fully supports.

 

August 21st 2016

Kintecus 5.8b beta (download rar file here, you'll need unrar to unrar the executable).

  •  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 (chemkin to Kintecus converter, click here to download) 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.

October 24th 2015

Kintecus V5.75 has been release!

- A few Windows10 issues corrected with packaging

-A few bugs corrected

-The ability to output confidence values for confidence/uncertainty runs

 

April 18th, 2015

Kintecus V5.5 has been released!
New features include:

-1- Support for most 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/

-2- Chebyshev expansions proposed by Venkatesh[32] for representing pressure fall off and temperature dependant rates of multiple well reactions

-3- Users can utilize the OUTC[] operator(b) for a species for reaction rates that involve families of species such as "ROH=[C2H5OH]+[C3H7OH]+[C4H9OH]+..."

-4- More issues with boot-stapping and global regression analysis have been corrected for Windows 8 and up.

-5- 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!

-6- General enhancements.

Details:

-1- 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.

-2- 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.

-3- Users can utilize the OUTC[] operator for species for reaction rates that involve families of species.

Please see the Kintecus-Excel workbook “Kintecus_workbook_MCM_examples.xls” as an example. Note the OUTC[ ] operator present in the "Species Special Directives" columns inside the workbook “Kintecus_workbook_MCM_examples.xls” . Species RO2 will always be equal to the sum of the concentrations of CH3O2 and CHO for whatever reaction the species family RO2 appears in. It is possible to define one species family with other families. One could have R=RO2+RH where RH is the sum of another set of species. Just be sure the larger families appear further down in column A as Kintecus sums the families top to bottom.

January 12th, 2014

Kintecus V5.01 has been released. Some new features include:

* 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.

* Fitting/Regressing with Heat Output:

    Kintecus V5.00 and up now 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

 

August 5th, 2012

Kintecus V4.55 has been released. Bug corrections with:

* Kintecus Scanning Bug *

There is a bug in the scanning mode of Kintecus (the "-scan" flag). It
only happens when one is utilizing thermodynamics mode (the "-THERM"
flag is provided on the command line) and in constant pressure mode
("YES" is in the "Constant Pressure" field located on the PARM
worksheet). The bug is that Kintecus will use the initial pressure
for the very first scan run to be enforced in all subsequent scan runs
instead of resetting the pressure for each new scan. The bug has been
corrected.


January 14th, 2012

Kintecus V4.50 has been released. Bug corrections with:

-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

 

September 5th, 2011

Kintecus V4.40 has been released. Bug corrections with:

- 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.

- both 32-bit and 64-bit available for Linux


July 2nd, 2011

  Kintecus V4.35 has been released. This version has some minor corrections to third-body reactions with enhanced body coefficients.

May 1st, 2011

Kintecus version 4.10 has been released for both 32- and 64-bit Windows systems and a 64-bit version for Linux. Those that utilize the thermodynamics mode of Kintecus with constant-pressure and/or constant-volume and/or bimolecular Lindmann pressure fall-off reactions (i.e. A+B+M[LIN;1.2;2.1;4400] ==> ... ...) will want to download the new version and test against their models as two possible bugs were discovered.  Under the new code, one's models might show temperature changes from 5%-30% depending on the heat capacity change accompanied by temperature changes with constant pressure. Some might see little changes (the sample O2-H2 constant pressure combustion model that comes with Kintecus shows little change).  Those working under a constant-volume with thermodynamics and have no bimolecular Lindmann pressure fall off reactions can ignore this update.

February 27th, 2011

Kintecus version 4.01 has been released for both 32- and 64-bit Linux systems. Please go to the download page to obtain the corresponding tar files.
Also, a new educational license scheme has been released for University/College supercomputing centers that have Linux systems. It is possible to install Kintecus on those systems for free. Please contact jianni10 at the address of @gmail.com for details.

 

August 22nd, 2010

Kintecus version 4.00 has been released at www.kintecus.com. The entire system has been recompiled under Intel’s latest FORTRAN compilers to produce very fast code that also "plays well" with the newer CORE i7 chips. For some speed comparisons, see table below. In addition, all the Kintecus-Excel worksheets have been redesigned to work with Windows 7 both 32 bit and 64 bit. The 32-bit version of Kintecus should still work with Windows 98/XP/Vista/2000/NT. The Kintecus V4.00 also has some new features such as: 

  • 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.

The linux versions (32 and 64 bit) should be released in a week or so.

Kintecus Version 4 Speedups

Note that all speedups are attributed to a recompiling of the Kintecus source code utilizing the Intel 11.1 FORTRAN compilers. Spectacular speedups on the orders of magnitude are possible with the new DASPK integrator invoked through the "-INT:5" Kintecus command switch.

CASE #1) Normalized Sensitivity Analysis run of the Ethanol Combustion Model #1
The old 3.96 version of Kintecus required 2 hours and 2 minutes.
The new version completes it in 1 hour and 10 minutes and the 64 bit version completes the run in 1 hour 2 minutes.

CASE #2) Execution of the test.bat batch script that runs most of the batch models in the Kintecus directory. This amounts to several dozen runs featuring combustion, wet chemistry, Normalized Sensitivity Analysis, uncertainty analysis, regression, optimization, global equilibrium runs, cluster analysis, parametric scans, perturbation runs and many other type of runs.
The old 3.96 version of Kintecus requires 18 minutes to run test.bat.
The new 4.0 version completes all runs in 8 minutes.

 

April 3rd, 2010

>>> As stated on the Kintecus group site ( http://tech.groups.yahoo.com/group/kintecus/ )
several months ago: There is a slight issue with Windows-7 and the Kintecus-Excel spreadsheets (see below).
Kintecus will still run normally as the issue does not affect the Kintecus program. There is a temporary
fix (see below) if this issue is an annoyance.

>>> A fifth integrator has been added to Kintecus: DASPK. This integrator is about 10 times (10,000%) faster than the
default BD integrator in handling combustion runs. Please email jianni10[ el atto mailo ]gmail.com for access to
this version if you really need it. The next release of Kintecus will have it available.

>>> There is small numerical inaccuracy for constant pressure runs with thermodynamics. If your system
experiences a too large cooling affect accompanied by an indirect compression (a compression that is not
directly caused by a piston) then please request an updated version of Kintecus that corrects this possible
inaccuracy. If your system experiences an overall heating event (like an ignition), you can
probably ignore this update.

>>> I will also be releasing 32-bit and 64-bit versions of Kintecus for Linux and a 64-bit version for Windows
with direct support of Intel's Ultra-highspeed QuickPath (on the Core-i7 chips) for double-precision numbers.

Temporary Fix for Windows 2007 / Kintecus-Excel interface :

There appears to be a small bug related to the ability of the Kintecus-Excel
interface to re-run a Kintecus job that completely fails (a job that fails so
completely that Kintecus is un-able to catch the error). There is a fix for this
and the next Kintecus package will have these corrections. If you are impatient
then you can perform the fix yourself: In the Kintecus-Excel interface, open the
Visual Basic editor (Tools => Macros => Visual Basic Editor), select the Module1
and change this line in Module1
FROM:

KPID = Shell("command.com /c kpause.bat" & " " & KCMD, 3)

TO:

KPID = Shell("kpause.bat" & " " & KCMD, 3)

(the change is "command.com /c" is deleted). It appears Windows 7 no longer has
the command.com program.


September 6th, 2009

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


August 1st, 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. If you have experienced
this problem, please download Kintecus V3.961.

July 18th, 2009

Kintecus version 3.96 has been released.

Main features:
- 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.

August 3rd, 2008

There was a bug with the "-scan" switch. Depending on the type of simulation, the initial species
concentrations that were non-zero would randomly be changed from 0-4% (under a Gaussian type
distribution) between each scan. It is recommended one download the new corrected Kintecus
version 3.953 and re-run any previous scans to be sure one's output does not significantly change.

January 13th, 2008

Kintecus V3.95 has been released. Kintecus V3.95 has a new integrator (invoked via the -INT:4 switch) that
can handle low-temperature (300 K) combustion runs and some stiff chemical kinetic systems that
the first two integrators occasionally cannot handle.
Kintecus V3.95 will not run at all without a valid unlocking key that is unique to each computer.
Also, some minors bugs have been fixed.

May 27th, 2006


A new version of Kintecus has been released (Kintecus V3.90) and Atropos (V1.20)

Prime new features :

1) A new feature in Kintecus V3.9 is the ability 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 ability 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.

"Why should I care about that?"

Cluster Analysis can significantly help in answering questions:

>> Analyze ALL species and determine which species or groups of species (or subgroups, etc.)
are positively, zero or negatively correlated to each other and with other groups/species in
either a pictorially or numeric output or both. This allows one to answer questions such as:

>> What concentrations of E and S cause EIS to positively (or negatively or zero) correlate with
EI ? or with ES? Or both? etc. For combustion, you can now finally answer that
question that has been bugging you since you were seven years old: If I combinatorially scan H2,
O2 and temperature over a wide range, do the O and OH radicals always positively correlate
and also positively correlate (or negatively or zero) correlate with other species?

>> Determine which species in one's experimentally determined concentration profile are
positively, zero or negatively correlated with all the modeled species temporal profiles.
Again, this can be grouped into a pictorially or numeric output.

>> Which species’ concentration profiles tend to stay in the same range of concentration values?

>> There are other questions one can answer utilizing the myriad of cluster techniques Kintecus
provides that the author has not fully examined…

Here is a small sample from a cluster analysis on the simple enzyme inhibition model:


                ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
             EIS************
                           *
                           8************************
                           *                       *
              EI************                       *
                                                   *
                                                   10************
                                                   *            *
              ES************************           *            *
                                       *           *            *
                                       9************            *
                                       *                        *
               E************************                        *
                                                                *
                                                                11***********
                                                                *           *
               I*************************************************           *
                                                                            *
                                                                            12***********
                                                                            *           *
               P*************************************************************           *
                                                                                        *
                                                                                        13************
                                                                                        *
               S*************************************************************************
                ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++                                                    



A much more thorough examination can be read in the Kintecus documentation .

Cluster analysis becomes quite a powerful tool when coupled with combinatorial scanning (see the Scanning Section
to see how to set up a Combinatorial Scan).


2) Several more reaction types

Why should I care about that?"

* Include those reactions that do not seem to follow
standard/enhanced Arrhenius or RRKM forms. This is
primarily for plasma and nuclear reactions.

3) The True Global Equilibrium feature is more robust in
solving systems near or at plasma temperatures and/or
multi-phasic systems.


"Why should I care about that?"

* When one was examining the true equilibrium composition of a system over a wide temperature range, occasionally the system would not converge at some temperature values. The final plot of such a system would show “spikes” at the non-converged values and the user was forced to either drop that point, or change the non-linear solver values by hand until the system converged. You DON’T have to do this anymore.

4) 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.

"Why should I care about that?"

* Helps one to determine ALL the possible maximum and minimum concentrations, temperatures, System Cp, H, G, viscosity, rates, fluxes that a system can have if one varied species X and Y (or temperature or pressure) in all possibilities and combinations?


MAJOR BUG FIXES

1) If you tried to compute the eigenvalue and eigenvectors of the Jacobian matrix, this would cause an instant crash.
This has been fix as of last year, but I only handed that version out to those that asked about this bug.

2) You can now create more than 100 (up to 1,000) Normalized Sensitivity Analysis Matrix files.
If you are planning to perform chemical mechanism reduction and elucidation with Atropos make sure you download the updated Atropos program (V1.1).

Other general enhancements and minor issues resolved.


==============================================================================

ATROPOS 1.20 HAS BEEN RELEASED ********

Mainly several bug issues have been corrected as well as several enhancements such
as the ability to read up to 1,000 normalized sensitivity coefficient matrix
files.


==============================================================================

 

June 8th, 2005

Kintecus V3.8 has been released. In addition to the changes described below

under the May 1st, 2005 description. Here are some more features:

Gas Heating/Cooling Via Compression/Expanding
==============================================
Compression/Expanding a gas will cause heating/cooling
via dynamic pV^(gamma) where gamma is calculated
dynamically. The ideal value of 1.4 for gamma is NOT used,
but is calculated from weighted heat-capacities of all
the species present at the respective current temperature.
The heat-capacities are calculated from the 15 coefficient
thermodynamic database.

Cell Compartments
===================================
You can use fractional rate-stoichiometric coefficients
for cell compartments of different volumes. For example,
to describe the peroxynitrate (PNA) diffusion/convection
from the cell-nucleus to the cell-membrane where the cell
membrane is, say, 1/7 the volume of the nucleus and
one also knows the diffusion-rate-constants between the
nucleus and membrane (lets just say, D=.1, D'=.01) for
PNA, the two reactions can be written as (keep in mind
0.14286 is about 1/7):

0.1 , PNA{nucleus} ==> 7 PNA{membrane}
0.01, PNA{membrane} ==> 0.14286 PNA{nucleus}

General Additions
==========================================================

- the regression/optimizer is more robust.

- Two more random number distributions added to the
Uncertainty Analysis: Poisson and Gamma.

- the Kintecus-Excel Graphical Interface can now load/plot normalized
   sensitivity analysis matrices and scans:

H2_O2_sensit1_example.gif (36334 bytes)

scan_h2_concs.gif (80799 bytes)

 

scan_h2_temp.gif (65512 bytes)

bootstrapped_rate_constants.gif (26797 bytes)

 

May 1st, 2005

This was posted in the Yahoo Kintecus User's group back in March 2005, so
here it is again....

If anyone needs the below features right now, I can directly email you
Kintecus V3.8 with those new features:

Equilibrium Constant Constrained Rate Constant Fit
===================================
If you have determined the equilibrium constant of a

reaction then you can constrain the backward rate
constant against the equilibrium constant during a
fit. This is accomplished by specifying the forward
rate constant of a reaction multiplied by 1/Keq, i.e.
(assuming Keq is 3.0)


1.0e+8? ,  E + S ==> ES
k1*0.333333? , ES ==> E + S

This allows one to reduce the total number of rate
constants by half, so if you have 20 rate constants
to fit, but you determined the equilibrium constants
of all 10 reversible reactions, then there are only
10 rate constants to fit.


Low Temperature Combustion Runs
===================================
Kintecus V3.8 will be able to model low temperature
combustion runs. You can have the initial temperature
of the model (such as GRI-MECH3.0) to start in
the temperature range of 200K to 500K and the model
will run and not crash.

More Robust Integrator
===================================
Large temperature spikes, volume compressions
and large concentration changes in external
user perturbations that happen later in a simulation
with thermodynamics turned on would normally crash
or require one to start with a very small Accuracy
and/or a small Maximum Integration Time which would
dramatically slow down a run. Kintecus V3.8 can
detect these spikes and adjust to finish a
simulation.

Bootstrapping Standard Deviations
===================================
Kintecus V3.8 will allow one to bootstrap fitted
or optimized parameters (ie. k, Ea, m, initial
concentrations/temperature, third-body enhancements)
to determine their actual standard deviations. This
allows for much more accurate determinations of standard
deviations. The default method that is in Kintecus
V3.7 and practically all other simulation programs
is the asymptotic approximation which is known
to give incorrect values and even magnitudes, yet,
it is practice in many referred journals and
publications.


Scanning Parameters (also called Sweeping)
===================================

Kintecus V3.8 will allow one to scan any parameter(s)
(initial concentrations, temperature, residence times,
third-body enhancements, TROE factors, etc.)
in a variety of ways and stepsizes. Sequential,
parallel-stop, parallel repeat, combinatorial scans
(sweeps) of any parameter or parameters will all be easily
accomplished.

CSTR/PFR inlet temperature flow
===================================
You can now specify a different global temperature for all
inlets of a CSTR/PFR run.


January 17th, 2005

  • Kintecus V3.7 has been released ...
  • See below under the December 13th, 2004 news to see some of the new features!
  • An extremely important new feature is the capability to calculate model uncertainty
    in order to answer questions such as:

    - What is the maximum dosage the patient can take?
    - What is the chance that the boiler/CSTR/PFR might explode or have low yield?
    - Why does the engine knock in real conditions, but does not do so under simulations
        that use nominal values?
    - Why do some atmospheric simulations show high [OH] when experimental data shows
        low [OH] concentrations or visa-versa ?
    - Does the reduced chemical mechanism (created with Atropos) fall within the same
    range of concentrations, temperature, G, H, A, etc. as the original, larger
    chemical mechanism ?

    The ability to calculate the average concentration (and temperature) time profile with

uncertainty (represented by either standard deviation bars or confidence bands) is, most likely,

the most important and last procedure one should do to validate a model. Turanyi et al.[28] has

shown that NOT performing such a procedure and using only one-run time profiles is quite nave

as it is very likely the chemical kinetics/thermodynamics and NOT transport/convection processes that are

controlling the concentration and temperature profiles. A good analogy would be a hurricane

forecaster that only shows one single possible path a hurricane can take with no uncertainty

bands or an average path! In addition, the uncertainty analysis in Kintecus also gives one a

"smeared-out" sensitivity analysis on ALL the parameters/constants in a model as well as

possible maximum and minimum time profiles concentrations (and temperature) can take on

during the course of all the simulations.

  • It is HIGHLY RECOMMENDED that if you are using the Excel graphical interface, then
    you should copy all your model, species, parm spreadsheets into the newer
    Kintecus V3.7 spreadsheets. The newer spreadsheets have additional code to
    plot uncertainty/confidence bands, system properties and various bug fixes.
  • Click on the Graphical Interface button on the left to see various new types
    of plots available!

 


December 13th, 2004

  • Kintecus V3.7 will be released soon...
  • Kintecus V3.7 will have a substantial overhaul of its fitting/optimization. Kintecus
        V3.7 will now output many more statistical descriptions about how well the
        fitted data compares with the experimental data, descriptions on the uncertainty
        of the selected parameters (such as rate constants, initial concentrations, third
        body enhancements, TROE factors, etc.) and statistical descriptions on the
        important residuals. In fact, you could say Kintecus V3.7 outputs many
        more statistical gauges than other "SASSIER" programs that just do statistics.
        Click here for a sample enzyme rate constants fit or here for the classic
        Oregonator oscillator/clock reaction constant fit!
  • Some commercial clients have been asking for an addition to Kintecus that can
    calculate uncertainty curves for the prediction. This is much like what hurricane forecasters
    do with hurricane paths. As one respected client states, "Can you imagine if a hurricane
    forecaster only showed the average path of a hurricane without the uncertainty band? " Yes,
    there would be bloody hell to pay. Kintecus V3.7 will incorporate this with an extremely
    versatile means of specifying uncertainty in ANY of the constants (rate constants,
    TROE factors, residence times, temperature, Cp, Cv, H, S, G, A, concentrations,
    etc. etc.) in any distribution (uniform, gaussian, etc.) with any number of repeated runs

    (which can range from several hundred to several thousands of runs depending on the
    size of the model).
    (see below)
    wpe1.jpg (47256 bytes)

June 30th, 2004

- Kintecus V3.5 has been released! Please see the June 20th history below to see all the
additions, changes and bug fixes. There's one additional addition not listed below, plotting
templates! For those tired of that old, drab looking concentration and temperature plots,
you have Kintecus use your own plot templates automatically!

June 20th, 2004

Kintecus V3.5 will be released soon, here is a list of the new features
and bug fixes:

 

<< Dynamic Mode >>

- Now you can finally control Kintecus through the new dynamic mode! Kintecus V3.5 has a new mode that allows one to pause Kintecus, examine the current concentrations, temperature, rates, system properties, residence times, external concentration, etc, alter any of those properties, and continue. This allows one to control Kintecus dynamically in a feedback manner. Feedback control can be a very complicated and broad area which is beyond the scope of this document. Please consult an appropriate text book on this subject. Dynamic mode in Kintecus is invoked through including the "-dynamic[:wait time]" switch on the command line. A very simple example is provided through using VBA scripts to control Kintecus in dynamic mode is provided as Excel Workbook, "Combustion_H2_Dynamic.xls". Again, any programming language that can output files can be used to control Kintecus.

 

<< Optimization / Fitting / Maximization / Minimization >>

- A new feature in Kintecus V3.5 is the ability to extract molar extinction coefficients (also known as molar absorptivity or epsilon from A=epsilon * l * c ) from a series of absorbance values or a series of concentration values multiplied by some weight. A sample Excel Spreadsheet name Enzyme_Regression_Molar_Extinct.xls demonstrates this feature. The fitdata worksheet now contains absorbance values (instead of the usual concentration values) recorded at some wavelength. To extract molar extinction coefficient(s) (or a weight factor) from your absorbance values, give the -FITWEIGHT switch on the command line with these options:

-FITWEIGHT:X1:Y1[:X2:Y2:X3:Y3:Xn:Yn]

Where X represents the column number in your fitdata file/worksheet and Y represents the starting weight guess.

- CONSTRAINTS! You can now apply a constraint to any parameter you are optimizing/fitting. The constraints allow one to specify lower and upper bounds for a parameter. Constraints are applied by appending your guess with (lower<upper) where lower is the lower numeric bound and upper is the upper numeric bound. For example, to constraint the initial temperature guess of "3000?" to lay between 1500 and 4000 simply type: "3000(1500<4000)?" .

- TWO (2) new optimization methods, Levenberg-Marquardt method and "The Complex" (the Simplex method on steroids).

 

<< Heat Loss/Gain >>

- A new parameter field in Kintecus V3.5 is the External Heat Source/Sink field. This field allows one to model External Heat Jackets or External Temperature Baths or dynamic Heat sources and sinks. You can enter one of four types of external heat source/temperature related items:

1) A numerical value representing an external Heat Source/Sink. This value will be added to the dT/dt equation and with units in Kelvin/sec.

2) A filename containing a profile (formatted like a "Constant File?" file) that represents a changing External Heat Source/Sink # Profile (Filename) with units in Kelvin/sec.

3) TWO values: One for Conductance of the container/reactor, followed by a COLON, ":", followed by the Extern. Temperature(K)

4) One value and a profile: the first number represents the conductance of the container/reactor followed by a COLON, ":", followed by a filename containing a profile (formatted like a "Constant File?" file) that represents a changing External Temperature

 

<< Two new integrators >>

- The "classic" Gear BDF method

- The Adams-Moulton method

 

<< MORE EXCEL WORKBOOK SAMPLES >>

There will be a few more Excel workbook samples (though Excel is not needed to run those Kintecus examples), such as computing a volume profile of a piston and using that in a GRI-MECH 3.0 run.

 

************************
** MAJOR BUG FIXES *****
************************

There have been a number of minor bugs fixed and most of those will go unnoticed, but if you are working with constant-volume (isochoric) adiabatic runs (in kinetics mode, not equilibrium mode) or are applying a "Constant File" to a species in thermodynamic mode then the following two major fixes will apply to you. Those of you that only use Kintecus in Equilibrium Mode can ignore these two major bug fixes as they only pertain to Kintecus in chemical kinetics mode.

<< MAJOR BUG CORRECTION 1 >>

* The constant-volume (isochoric) thermodynamics in some non-isothermal adiabatic runs have been corrected so some users might see the correct higher temperature. Again, this is model and initial condition dependent so some users might not see any change while other might see final temperatures change upto 40% and ignition delay changes of 10-30%. Example, the five GRI-MECH samples that come with Kintecus show almost NO CHANGE, BUT the three ethanol combustion runs show some changes in ignition delays. For those that are performing runs in CONSTANT-PRESSURE, then you can safely ignore this bug fix, constant-pressure mode works fine.

 

<< MAJOR BUG CORRECTION 2 >>

* Running Kintecus in chemical kinetics mode with thermodynamics and using a "Constant File" (an external concentration profile) on a species can cause the previous versions of Kintecus to immediately bomb out with an "Overflow" error. This made it appear it was an integration problem, but it never was an integrator problem. The values in your Constant File were accidentally set to either zero or to a colossal negative number. This has now been fixed and is working properly.


    May 31st, 2004

    • VBA Excel Bug:
    •    If you store temperature/concentration/other perturbation profiles within
         an Excel Kintecus Spreadsheet or store thermodynamic databases  or
         Chemname files (by prefixing worksheets with "O_"), then Excel will
         not write those files into the Kintecus Path. They will usually be written
         to "C:\", but clicking on the RUN button a SECOND time, forces Excel to
         write to your Kintecus Path (usually "C:\Program Files\Kintecus" ).

        *** FIX ***

         You can wait until the next version of Kintecus to be released OR simply
         to remember after loading the Kintecus Spreadsheet, RUN the simulation
         at least ONCE whereby Kintecus will always write files to your Kintecus
         Path and not "C:\" *OR* modify
         the VBA code simply by moving the following code in the Kintecus Run
         Macro to right under the last DIM statement.
         (Dim V1 As Double, V2 As Double, V3 As Double, nation As Integer):

      MOVE THESE PIECE OF CODE:

      ' goto kintecus directory
      KPATH = Worksheets("CONTROL").Range("A8:A8")
      If Right(KPATH, 1) <> "\" Then
      KPATH = KPATH & "\"
      End If
      L = InStr(KPATH, ":")
      PC = ""
      If L > 1 Then PC = UCase$(Mid$(KPATH, L - 1, 1))
      If L <= 1 Or PC = "" Or PC < "A" Or PC > "Z" Then PC = "C"
      ChDrive PC & ":"
      ChDir KPATH


      right under the VBA code:

      Dim V1 As Double, V2 As Double, V3 As Double, nation As Integer

    November 9th, 2003

    • A new version of Kintecus is available: Kintecus V3.21. This version corrects the bug
      with the normalized sensitivity analysis feature. In addition, those interested in
      performing an Intrinsic Low Dimenionsal Manifold Analysis (ILDM) on a chemical kinetic
      system for use in 1D/2D/3D runs will definitely find the new eigenvalues/eigenvectors
      and Jacobian output features helpful. 
    • Be sure to check out Atropos ! This NEW KINTECUS SOFTWARE COMPANION
      will reduce large, complicated mean old chemical kinetic systems into
      puppy dogs and everyone loves puppy dogs....

     

 
Questions or problems regarding this web site should be directed to jianni10[el atto]gmail.com .
Copyright 2017  James C. Ianni. All rights reserved. Kintecus is a registered trademark.