Bio Chem Press  Internet Electronic Journal of Molecular Design is a refereed journal for scientific papers regarding all applications of molecular design
Home | News | Current Issue | Journal Index | IECMD 2004 | Preprint Index | Instructions for Authors | Send the Manuscript | Special Issue
 BioChemPress.com  To bookmark this site press Ctrl D
 
   Home
   News & Announcements
  Journal Info
   Current Issue
   Journal Index
   Preprint Index
   Editor
   Advisory Board
  Conference Info
   IECMD 2004
   Day 1
   Day 2
   Day 3
   Day 4
   Day 5
   Day 6
   Day 7
   Day 8
   Day 9
   Day 10
   IECMD 2003
  BioChem Links
   CoEPrA
   Support Vector Machines
  Author Info
   Instructions for Authors
   Send the Manuscript
   Special Issue
  Contact
   Editorial Office
   Subscription
   Advertising
   Copyright
  User Info
   Terms of Use
   License

Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. October 2005, Volume 4, Number 10, 721-736

Study of the Glass Transition Temperatures of Stereoregular PMMAs Using Different Force Fields
Armand Soldera and Noureddine Metatla
Internet Electron. J. Mol. Des. 2005, 4, 721-736

Free: Download the paper in PDF format Return to Table of Contents Get Acrobat Reader to view and print the paper

Abstract:
Poly(methyl methacrylate), PMMA, offers a particular regard to the study of the glass transition since according to the tacticity of its chain, a different glass temperature transition, Tg, is exhibited. Molecular modeling is thus a perfect tool to study such a variation since changes that occur during these transitions can be regarded as differences in molecular characteristics only. The selection of a forcefield that correctly depicts this difference is thus of primary importance. In this article, two forcefields, AMBER and AMBER/OPLS, have been used to simulate the glass transition of the stereoregular PMMAs. Results stemming from these simulations are compared with those, already published, coming from a second generation force field, pcff. Molecular dynamics simulations are used to study the glass transition of stereoregular polymers, and their energetic differences, with respect to the use of two force fields of different generation. Although Tgs are obtained at higher temperatures than those obtained with the pcff force field, the difference between the two Tgs is better mimicked using the AMBER/OPLS force field. The presence of the cross terms in the force fields is thus not a determining factor in getting the Tgs variation. A first generation force field could deal with the representation of the difference in Tgs between stereoregular polymers. Accordingly to the fact that a first generation force field can deal with the difference in Tgs difference, a greater amount of phase space could be regarded. Moreover, studies of specific interaction, such as PMMA behavior with surfaces, can be undertaken.

Free: Download the paper in PDF format Return to Table of Contents Get Acrobat Reader to view and print the paper

Home | News | Current Issue | Journal Index | IECMD 2004 | Preprint Index | Instructions for Authors | Send the Manuscript | Special Issue
Last changes: January 5, 2006 Webmaster
http://www.biochempress.com/
Copyright © 2001-2006 Ovidiu Ivanciuc