On the intermolecular order in amorphous polycarbonate. Neutron scattering results and model calculations

Červinka, Ladislav; Fischer, Erhard W.; Hahn, K.; Jiang, Beihong; Hellmann, G. P.; Kuhn, Kelin J.

doi:10.1016/0032-3861(87)90439-3

Cited by 35 publications

(19 citation statements)

References 14 publications

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“…Earlier experiments on deuterated polycarbonates do not show this increase and fit much better to our simulations in the low Q regime. 20 However such an increase of the scattering amplitude is quite often reported in systems with a very high scattering density, such as deuterated polymers. Because of that, this is attributed to small inhomogeneities and cracks, which might occur in the sample preparation or during the cooling, and will show up with a much increased scattering at low Q.…”

Section: The Coarse-grained Bead-spring Model Of Bpa-pcmentioning

confidence: 99%

Long time atomistic polymer trajectories from coarse grained simulations: bisphenol-A polycarbonate

et al. 2006

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Section: The Coarse-grained Bead-spring Model Of Bpa-pcmentioning

confidence: 99%

Long time atomistic polymer trajectories from coarse grained simulations: bisphenol-A polycarbonate

et al. 2006

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“…[7][8][9] Nuclear magnetic resonance (NMR) has been particularly useful in clarifying the local motion of the chains, and the primary motion detected by this technique is the π-flip of the phenylene groups. 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.…”

Section: Introductionmentioning

confidence: 99%

Density Functional Study of Crystalline Analogs of Polycarbonates

1998

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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.

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“…The first systematic neutron scattering investigation with differently deuterated samples of BPA-PC was done by Č ervinka et al, 2 yielding important information on the distribution of the scattering units. These experiments, however, were done with unpolarized neutrons and did not allow one to separate the coherent and incoherent scattering for the same sample.…”

Section: Introductionmentioning

confidence: 99%

Spatial correlations in polycarbonates: Neutron scattering and simulation

Eilhard

Zirkel

Tschöp

et al. 1999

The Journal of Chemical Physics

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A neutron scattering study of the structure of amorphous glucoseWe present the results of a combined experimental ͑neutron scattering͒ and theoretical ͑computer simulation͒ effort to investigate structural properties of polycarbonate melts and glasses in the wave vector regime of Qр2.2 Å Ϫ1 . The experimental part consists of advanced spin polarized scattering experiments, allowing us to extract the coherent scattering for protonated and deuterated samples. The simulations employ recently developed novel mapping procedures, which allow us to efficiently equilibrate complex polymer melts, thereby reproducing the experiment in much closer detail than earlier attempts.

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On the intermolecular order in amorphous polycarbonate. Neutron scattering results and model calculations

Cited by 35 publications

References 14 publications

Long time atomistic polymer trajectories from coarse grained simulations: bisphenol-A polycarbonate

Long time atomistic polymer trajectories from coarse grained simulations: bisphenol-A polycarbonate

Density Functional Study of Crystalline Analogs of Polycarbonates

Spatial correlations in polycarbonates: Neutron scattering and simulation

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