Subject: New Version of Kintecus V2.3 has been released...

From: "James Ianni" <[email-masked]>
Date: Fri, 17 Aug 2001 15:56:59 -0400

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 (coming soon....)

_____________________________________________________
Dr. James Ianni, MS., Ph.D.

_________________________________________________________________
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