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Comparison between the glass transition temperatures of the two PMMA tacticities: A molecular dynamics simulation point of view
Author(s) -
Soldera Armand
Publication year - 1998
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/masy.19981330105
Subject(s) - tacticity , intermolecular force , glass transition , molecular dynamics , intramolecular force , materials science , force field (fiction) , bending , thermodynamics , polymer chemistry , composite material , computational chemistry , molecule , polymer , chemistry , physics , polymerization , stereochemistry , organic chemistry , quantum mechanics
The difference in the glass transition temperatures, T g , of the iso‐ and syndiotactic forms of PMMA has been investigated through molecular dynamics simulations of short duration (110 ps) using an accurate force field, pcff. To correlate with the Gibbs‐DiMarzio theory, which specifies that conformational energy is a primary factor in determining Tg, an energetic analysis has been carried out. It is found that syndiotactic PMMA possesses lower intramolecular energy where the governing contribution is brought by the angle bending term; whereas the isotactic PMMA exhibits lower intermolecular energy. Such a behavior suggests that the chain packing greatly determines the difference in the T g .