Subject: Comp. Chem. & polymer science

From: Gabriele VALERIO <[email-masked]>
Date: Wed, 17 Sep 1997 10:13:51 +1100

Dear colleagues,

after a few years working on inorganic or metal compounds I am going to
study polymers and elastomers. My knowledge on the capabilities of the
computational tools in this field is therefore very restricted.

In order to gain some general ideas I thought I could kindly ask all of
you any piece of information on this topic. I would like to know "what
can we do" with computational methods in polymer science.

Here are some questions I have in mind:

What properties can we calculate and How?

With which methods? (Quantum chemical, classical force fields,
statistical, "macroscopic approach"...; static or dynamic approach...;
molecular-cluster, or periodic models...), and which programmes?

What is the accuracy and the range of application for the different
methods?
What is the computational cost?

Any references of interesting books, reviews and papers related to CC on
polymers will also be appreciated.

I hope to receive replies from people working in all the branches of the
polymer science and of the computational chemistry or molecular
modeling.

Thanks in advance. Please reply directly to me, I will post a summary.

Sincerely yours,

                        Gabriele

-- 
Gabriele VALERIO                  
Laboratoire de Materiaux Catalytiques
et Catalyse en Chimie Organique
UMR 5618 ENSCM-CNRS                    Tel: 33-4-67144396
Ecole Nationale Superieure de Chimie   Fax: 33-4-67144349
8, rue de l'Ecole Normale           mailto:[email-masked]
34296 Montpellier cedex 5 (FRANCE)  http://palladium.enscm.fr/gabriele

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From: Dayong He <[email-masked]>
Date: Wed, 17 Sep 1997 18:05:51 -0400 (EDT)

Dear CCLers,

Would some of you give me some threads about the non-equilibrium
simulation of polymers, such as, research group, recent publications and
public available codes ? I'll summerize.

Thanks a lot.

Dayong.

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