Subject: Kinetics programs: summary

From: "Mark Hanning-Lee" <[email-masked]>
Date: Wed, 16 Aug 1995 16:33:43 -0700

Some time ago I posted this question to CCL:

> We would like to get some new software to run simulations of chemical
> kinetics. Our simulations would include gas-gas and gas-solid reactions,
> and they might consider isothermal or adiabatic conditions. However, we do
> not expect to model the kinetics of more than about 20 species.
> 
> We have CHEMKIN from Sandia Labs (but we spend a lot of time editing
> source code). We are also considering purchasing FACSIMILE from AEA
Technology
> (but the price seems a bit high).
> 
> I like both pieces of software, but I would welcome any comments about
> them. I would also be glad to hear about other software on the market.
> Can anyone point me to users' groups, Usenet, etc.?
> 
> I will summarise & post the responses. Thanks in advance, Mark.

Unfortunately I forgot to mention that we were using Surface CHEMKIN not just
CHEMKIN. Here are the responses:

From: [email-masked] (Bob Gotwals) ( 8/1/95 )

Check out STELLA, from High Performance Systems...this software models
systems of first-order ODEs using Euler's or Runge-Kutta methods, and is
cheap and easy to use.....take a look at the web page:
        http://tfnet.ils.unc.edu/~gotwals/stella/stella.html
I have no financial or other interest, just a satisfied customer...

_______________________________________________________________________

From: [email-masked] (Mike Coltrin) ( 8/1/95 )

Hello Mark,
I saw your posting on the CCL about kinetics software and
was just curious about a couple of things.
I am not familiar with FACSIMILE, and wondered what it does.
I also wanted to make sure that you had Sandia's Surface Chemkin
package. It is supposed to make descriptions of gas-solid
reactions easier (than mapping them onto gas-phase Chemkin).
I also wondered if you were using any of the Sandia application
codes, and if so which ones. (You mentioned that you spent a lot
of time editing source code, and wondered what sort of modifications
that you had to do. We are always interested in ideas for
making our software better or more general or easier to use.)
I don't know of user's groups or Usenet groups about Chemkin, but
we have recently been wondering about the benefits of both.
If I can be of any help, please let me know.
====================================================================
Mike Coltrin                                	Phone:  505-844-7843
Sandia National Laboratories, MS 0601       	Fax:    505-844-3211
Chemical Processing Sciences Dept. 1126
Albuquerque, NM 87185                         [email-masked]

_______________________________________________________________________
Kinetics runs under Windows 3+:

From: [email-masked] (ARSoftware Corporation) ( 8/1/95 )

We have a kinetics program which will fit your needs.  Our Kinetics
program uses the GEAR method for the numerical integration of multistep rate
equations.  Systems contain up to 100 reversible reactions and 50 chemical
compounds can easily be examined.  Ea. individual reaction can contain as
many as 5 reactants and 5 products....
We can also get the Fax machine for you at a reasonable price.
You can contact us at 1-800-257-0073.
Thank you.
John
=====================================================
ARSoftware Corporation
8201 Corporate Drive
Landover, MD  20785
Phone:  (301) 459-3773
FAX:    (301) 459-3776
e-mail: [email-masked]

_______________________________________________________________________

Alexey kindly sent me this freeware DOS program by e-mail:

From: [email-masked]  (A.V.Sokolov) ( 8/8/95 )

Dear Sir !
In reply to your question in CCL.
Beg your pardon, I'd like to offer you something more. Several years
ago when I worked in kinetic chemistry I'd written a programm for the
purpose. Any simulation and optimization. Simultanious calculation of
several variants. Math. expressions in Rate Constants (e.g. you can use
Arrhenius form of them) etc.
Never used since then and it's a pity. May be you'll like it.
If you give me your incoming ftp directory I can send a program and a demo.
The only problem with it was that optimization block (to calculate rate
constants
from experimental data) was not too much accomplished. But that are details.
Respectfully yours,
Alexey Sokolov,
[email-masked]
And that's advertising sheet of those years.
  Kinetics    Integrated Product for Simulation
  v2          of Chemical Technology Processes
              and Solution of Chemical Kinetics
                       Problems.
In simulation of chemical processes you may meet some calculation
difficulties, i.e. composition of differential equation systems,
adequate choice of numerical integration method, creation of efficient
program for your PC, etc.
Kinetics v2 will make it possible for you to deal only with
chemical problems; it will turn any difficult work into a pleasant
dialogue with your computer!
Kinetics is:
 - an elaborated menu system for the input of data and kinetic scheme
parameters;
 - a built-in calculator and text editor for the input chemical process
schemes;
 - process layout in form that is customary among chemists;
 - flexibility and high speed during change of a kinetic scheme and its
parameters;
 - a convenient way of viewing of calculation results;
 - a possibility to simultaneously process/view several variants
of a process which differ in their initial conditions.
The calculation is based upon the solution of the differential
equation system with the Gear method. All calculations are automated,
though you may change the calculation method parameters (step, accuracy).
The simulated process is set by a number of chemical reactions. The rate
constants and the initial concentrations may be input as mathematical
expressions. That allows to study non-formal kinetics processes (catalytic,
thermochemical, diffusive). There is a possibility to enter the experimental
data for their optimization and for solution of a reverse kinetic problem.
When viewing you may choose the following modes: chart\plot,
smoothing, rate\concentration, anamorphosis. You may use intermediate
concentration values of a calculation as the initial data for another
variant. The kinetic scheme, its features and calculation results are
stored on the disk for their repeated use. The results may be stored
as a ASCII file and used in other programs.
 If you are not a chemist, you may use kinetics for the study of
any process that is described by a system of the first order
differential equations.
E-Mail Address:  [email-masked]
Post Address:
                 Sokolov  A.V.
                 Computer Center,
                 Technical University,
                 Moskovsky Av. 88,
                 Yaroslavl,
                 150053, Russia