Subject: CC semantics

From: <[email-masked]>
Date: Mon, 23 Jun 1997 12:08:26 -0400 (EDT)

Dear Dr. Bieniasz:
        If I am right, you have post a question a few monthes ago
asking whether the computational modeling of electrochemical
microelectrod system could be classified as computational chemistry.
I certainly agree with you. I admit that molecular modeling is a
term a little too narrowly defined. Your questiones give arise
another question: IS COMPUTATIONAL CHEMISTRY DEFINED NOT BROAD ENOUGH?
We all know that computational chemistry is a young discipline and
still keep growing. However, it seems that it is a general problem
in scientific practice classification. Today's science is multi-
discippline and overlap significantly. In early this centry people
argured if physical chemistry should have its own definition or
it is a subbranch of physics. The boundary is not clearly cut today.
For example, many scientists doing computational chemistry say that  they
are PHYSICAL CHEMISTS rather than COMPUTATIONAL CHEMISTS.
        There are other problems in scientific practice classification:
how to dissect our world? is it reductable to elemental physics? Let us
look biological world for example. There are biologists, biochemists,
molecular biologists, molecular biochemists, and CHEMISTS. (One
interesting thing is that so many papers in J. AM. CHEM. SOC. are
biochemistry related.) I do not know whether biology be reducable
to molecular biology. For our chemist, the question is whether
the behaviour of a cup of water be describable by the properties
of H2O molecule or its clusters(both intra- and intermolecular
properties). If you are positive, molecular modeling could be
acceptable. Even though the best decription could be made without
rigour involvement of water molecules, do you think that molecular
modeling could do it? Professor Clementi's global simulation effort
seems to be in this direction.

=================================================================
Dr. Buyong Ma             [email-masked]
Computational Center for Molecular Structure and Design
Department of Chemistry
University of Georgia
Athens, Georgia 30602 USA            Voice (706) 542-2044
=================================================================

On Fri, 20 Jun 1997, Lestaw K. Bieniasz wrote:

>
>
>                               Tuebingen, 20.06.97
>
> Dear Drs. Buyong Ma and Prem Yadav,
>
> I wonder how you would classify the following types of evidently
> chemical and computational research:
>
> 1) computer modelling of combustion phenomena (hundreds of species and
> reactions, highly nonlinear systems of ODEs or PDEs, intractable by
> analytical approaches),
>
> 2) computer modelling of spatio-temporal nonlinear dynamic effects in
> chemical reaction-diffusion systems by cellular automata methods,
>
> 3) computer modelling of electrochemical microelectrode assemblies in
two
> or three-dimensional geometry (complex PDE systems with sophisticated
> boundary conditions, over non-trivial space domains.
>
> 4) investigations of the chemical inference rules for automating
> analytical chemistry measurement systems, and their practical
> implementation in the form of expert systems.
>
> None of these examples is molecular modelling, but I daresay all of them
> are computational chemistry.
>
> Sincerely,
>
>                                       L.Bieniasz
>
> *-------------------------------------------------------------------*
> |                        Dr. Leslaw Bieniasz                        |
> | temporary address: (3rd April 1997 - 31st August 1997)            |
> |       Institut fuer Organische Chemie, Universitaet Tuebingen     |
> |          Auf der Morgenstelle 18, 72076 Tuebingen, Germany.       |
> |              E-mail: [email-masked]           |
> *-------------------------------------------------------------------*
> | permanent address:                                                |
> | Institute of Physical Chemistry of the Polish Academy of Sciences,|
> | Molten Salts Laboratory, ul. Zagrody 13, 30-318 Cracow, Poland.   |
> |                   E-mail:  [email-masked]                 |
> *-------------------------------------------------------------------*
>