Comparison between the glass transition temperatures of the two PMMA tacticities: A molecular dynamics simulation point of view
1998; Wiley; Volume: 133; Issue: 1 Linguagem: Inglês
10.1002/masy.19981330105
ISSN1521-3900
Autores Tópico(s)Polymer crystallization and properties
ResumoAbstract 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 .
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