Subject: Summary: Comp. Chem. & polymer science

From: Dr Gabriele VALERIO <[email-masked]>
Date: Thu, 16 Oct 1997 14:04:16 +3500 (MDT;)

Summary: Comp. Chem. & polymer science

Dear CCL,

Sorry if I post this summary after a long time (about one month!)...
finally here it is. 
I thank you very much all who responded. You will find below some
of their answers.

						Gabriele

My original question:

> 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.

Answers:

1---------------------------------------------------------------------------
From: Fenglou Mao <[email-masked]>

 The most famous commercial software which calcualte polymer's properties is 
MSI's cerius2.
 It can calculate twenty or thirty properties of polymer.

 You can go to the WWW address "http://www.msi.com" for more information.

Sincerely Yours,

FengLou Mao
*******************************
ADD:Mr. FengLou Mao
    Peking University
    BeiJing
    P.R.China
Tel:86-10-62751490
Fax:86-10-62751725

2--------------------------------------------------------------------------
From: [email-masked] (Joel R. Fried)

I co-edit a journal on Computational & Theoretical Polymer Science
(Elsevier).  Molecular Simulations has excellent software for polymers
(QSPR & force fields/builders to do MD simulations).  There are a number of
good books by Binder, Suter/Mattice, etc.
Regards
Joel Fried

***********************************************************
Professor Joel R. Fried
Director of the Ohio Molecular Computation and Simulation
Network and Center for Computer-Aided Molecular Design
Department of Chemical Engineering
University of Cincinnati
Cincinnati, Ohio 45221-0171

Tel.    (513) 556-2767; sec. 556-2761
Fax.    (513) 556-3473
email:  [email-masked]
***********************************************************

3-------------------------------------------------------------------------
From: Dayong He <[email-masked]>

Dear Gabriele,

You are right. You will get more replies from the CCL community. 

http://www.polymer.uakron.edu/users/wlm/books.html
	A lot of publications, downloadable code of RIS.

http://www.fos.su.se/physical/sasha/md_prog.html
	Downloadable code of MD

http://rsc.anu.edu.au/RSC/NEMD.html
	Non-equ MD simulation codes, downloadable

http://www.cooper.edu/engineering/chemechem/monte.html
	MC,MD related sites.

http://flory.engr.utk.edu:80/mbsf/project/codelist.html
	list of codes.

http://www.Cond-Mat.Physik.Uni-Mainz.de/
	what they are doing.

http://www.dl.ac.uk/CCP/CCP5/main.html
	A lot of free codes for MD, MC

http://argo.cheme.cornell.edu/
	A lot of shared codes for chain mol., MD, MC.

... in one of the recent
issues of " Advances in Polymer Science", several of the leaders in this
field published the review papers. 

Best wishes.

Dayong.

_____________________________________________________________________________

        Dayong He
        Department of Chemistry
        Rutgers, The State University of New Jersey
        Piscataway, NJ 08855
        Tel: (732)445-4619(o), Email: [email-masked]
_____________________________________________________________________________

4-------------------------------------------------------------------------
From: [email-masked]

     Dear Gabriele,

     Our group is developing new hydrolysable polymers for use in=20
     antifouling paints. We do not have significant experience in=20
     moleculair modeling of polymers, but we are currently evaluating the=20
     usefulness of computational chemistry for our research. We are=20
     interested in property prediction, and modeling hydrolysis,=20
     filmformation, and polymerisation mechanisms/rates. In addtion, we=20
     intend to applly compoutational chemistry for our biocide development=20
     (QSARs, 3D database queries etc.).=20

     Some time ago I send some general questions to some mailing lists to=20
     get some general information reg. polymer modeling. If you want I can=20
     forward you the relevant answers.=20
     The major conclusion was that most people recommend MSI's products=20
     (especially Cerius2) for material engineering in general and for=20
     polymer science in particular. Unfortunately their software is too=20
     expensive for us, at least at this stage (they offered us a package=20
     for around US$100.000!). I would be grateful if you could suggest us=20
     more reasonable alternatives!!=20

     Have you heard of MSI's Polymer Consortium, aiming to develop software=
     for polymer research? If you visit their website (at www.msi.com) you=20
     can get probably more information. I would recommend to ask them for a=
     copy of their Polymer 2000 proposal which gives a good overview of the=
     current state of the art in polymer modeling.

     In addition you should try the following books:
     Jozef Bicerano: "Computational Modeling of Polymers.", Marcel=20
     Dekker, Inc., New York, Basel, Hong Kong (1992), ISBN 0-8247-8438-3.
     Gelin, Bruce R "Molecular modeling of polymer structures and=20
     properties" Hanser Publishers 1994
     David Porter: "Group Interaction Modelling of Polymer=20
     Properties.", Marcel Dekker, Inc., New York, Basel (1995), ISBN 0-
     8247-9599-7.

5----------------------------------------------------------------------------
From: Lipkowitz <[email-masked]>

A set of books dedicated to the topic of computational chemistry exists
(Reviews in Computational Chemistry, Wiley Publishers). This series has
introductory materials along with up to date reviews of varous computational
methods. It lacks much in the way of polymer calculations, however.
Nonetheless this series is directed towards the novice computational chemist
and will serve as a good source of information for your needs.

kenny lipkowitz

6-----------------------------------------------------------------------------
From: Hogue, Pat <[email-masked]>

As a practicing Materials Engineer for an aerospace company with a
little familiarity with modeling, I can suggest some practical problems
we face:

1. A new lubricant oil is available that has silicone atoms in the
carbon backbone.  Its volatility is superior to the best low vapor
pressure (alkylated cyclopentane=ACP) oil now in use, and a good low
temperature pour point.  Another plus is an enthalpy of evaporation
nearly twice that of the ACP.  Its viscosity index and viscosity values
are much the same as the ACP.  What might its heat of adsorption to an
iron oxide surface be compared to the ACP?  Might it be more, or less,
likely to decompose on hot iron (associated with sliding friction)?  Can
modeling predict viscosity, pressure/viscosity, temperature/viscosity,
and viscosity/shear rate relationships?

2. One of our suppliers of printed wiring assemblies wants to use an
organic activated (oxalic acid) flux (thickened with polyglycols).  Is
ethanolamine, d-limonene or some other cleaner best for solubelizing
this mixture?

3. A variety of new solder alloys are becoming available that do not
contain lead.  Can modeling be used to predict the extent to which
reliability degrading brittle intermetallic compounds will form at
typical (125C) service temperatures?

7-----------------------------------------------------------------------------
From: [email-masked]

     Hi,
     The following reference might be of interest to you:
     Computer simulation of polymers.
     Madkour TM, Barakat AM.
     Polymer (Comp. & Theor. Polym. Sci. suppl.) 38(18), 35-46, 1997.

     Regards,
     Peter

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