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STOP FEU, Oran 2010 Posters Thème V
P.5.1
Physical properties of polymeric matérials
N.Berrahou, M.O.Bensaid, S.Hiadsi
Laboratory of the Electronic Microscopy and Materials Science
Physics Department-faculty of Science USTO. BP .1505 El M’Naouar, 31100 Oran,
Algéria :E-mail: berrahounoria@yahoo.fr
The structures and properties of polymer melts at various interfaces have been the
subject of numerous studies in recent years due to the critical role play in such
important polymer applications.Computer simulation has become a major tool in
polymer science in the same way as analytical theory and experiment. Consequently,
the development of appropriate method of simulations for the polymers is a field of
active research. These methods allow to investigate the propertiesof the polymer under
different conditions such as in solution, in a polymer melt or in the crystalline state. In
our work we have simulated by molecular dynamics method, two polymer chains in
their amorphous state , (poly methyl methacrylate) PMMA and (poly methyl acrylate)
PMA using different force fields PCFF, COMPASS, AMBER, to view their glass
transition. Given a simulated difference in Tg between the two chains in agreement
with experimental data. Energy studies have been undertaken to understand the
reasons for this discrepancy. The first study showed an energy difference mainly
attributable to differences in intermolecular interactions and opening angle intra-dyad.
These observations may explain the observed difference in Tg between the two
polymers. Thus the difference in results between the force fields used.
Keywords: polymethylmethacrylate; polymethyacrylate; molecular dynamics; glass
transition; force fields
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