Molecular Dynamics Simulation of Bisphenol A Polycarbonate

Shih, J. H.; Chen, C. L.

doi:10.1021/ma00117a020

Cited by 47 publications

(36 citation statements)

References 24 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…Therefore, the PR $90°rotation of phenylene rings in this temperature and frequency range must be intimately related to the main component of the c-relaxation and the motion of the carbonate group. These results constitute an experimental evidence supporting the proposed coordinated motions between PR and carbonate group [1,8,9]. Besides, PR oscillations and MG rotation also have very similar dynamic characteristics.…”

Section: Discussionsupporting

confidence: 83%

Molecular motions in glassy polycarbonate below its glass transition temperature

Arrese-Igor

Mitxelena

Arbe

et al. 2006

Journal of Non-Crystalline Solids

View full text Add to dashboard Cite

Section: Discussionsupporting

confidence: 83%

Molecular motions in glassy polycarbonate below its glass transition temperature

Arrese-Igor

Mitxelena

Arbe

et al. 2006

Journal of Non-Crystalline Solids

View full text Add to dashboard Cite

“…References to the extensive literature are provided by Hutnik et al 10 and Tomaselli et al 11 Theoretical studies have included static molecular modeling 10,12 and molecular dynamics (MD) calculations using parametrized force fields. 13,14 Quantum mechanical calculations have been performed on fragments of the monomer [15][16][17] and the results used to generate force fields for the polymer. However, we know of no studies of either monomer or glass that are free of adjustable parameters.…”

Section: Introductionmentioning

confidence: 99%

Density Functional Study of Crystalline Analogs of Polycarbonates

1998

View full text Add to dashboard Cite

Density functional studies have been performed for two crystalline analogs of Bisphenol A polycarbonate (BPA-PC) and for the isolated structural unit. The calculations are free of adjustable parameters and yield equilibrium structures that agree well with available data. Vibrational frequencies have been calculated for the molecular unit. For all structures we have calculated the energy barriers for rotation of segments of the molecule, and we have compared the results with experiment. All phenylene groups rotate freely in the isolated molecular unit, but the corresponding π-flips in the crystalline phases are hindered by the neighboring molecules and reflect the chain packing. The minimum energy barrier for the rotation in the crystal (7.7 kcal/mol) is associated with the rotation of the inner phenylene ring in the molecular unit. The activation energy for the rotation of the methyl groups is 3.4 kcal/mol, independent of the chain packing, and the barriers for rotation of the carbonyl group are 8.7 and 19 kcal/mol in the molecule and crystal phase, respectively.

show abstract

“…Nevertheless, other molecular mechanism could be responsible for such relaxation component. Indeed, computational studies have suggested that the carbonate group would move together with a rotation (about 80°of the adjacent phenylene rings [13]. This later rotational motion has been recently established by quasi-elastic neutron scattering showing a characteristic time similar to that of the isolate fast component [14].…”

Section: Discussionmentioning

confidence: 86%