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Simulation of glassy state relaxations in polymers: A static analysis of methyl group and methoxy group rotation in poly(vinyl methyl ether)
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Berthet, Jean-Claude, Saelee, Cherdsak, Liang, Taining, Nicholson, Timothy M. and Davies, Geoffrey R. (2006) Simulation of glassy state relaxations in polymers: A static analysis of methyl group and methoxy group rotation in poly(vinyl methyl ether). MACROMOLECULES, 39 (23). pp. 8186-8192. doi:10.1021/ma061442j ISSN 0024-9297.
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Official URL: http://dx.doi.org/10.1021/ma061442j
Abstract
We show that the simple quasi-static technique, also called the adiabatic mapping technique, can be used to determine the energetics of rotation of methyl and methoxy groups in amorphous poly(vinyl methyl ether) even though the latter process is too slow to be amenable to direct molecular dynamics simulation. For the methyl group rotation, we find that the mean and standard deviation of the simulated rotational barrier heights agree well with experimental data from quasi-elastic neutron scattering. In the case of the methoxy groups we find that just 4% of the groups contribute more than 90% of the observed dielectric relaxation strength. The groups which make the most contribution are those which, by virtue of their particular conformation and local environment, have two alternative positions of similar energy.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QD Chemistry | ||||
Journal or Publication Title: | MACROMOLECULES | ||||
Publisher: | AMER CHEMICAL SOC | ||||
ISSN: | 0024-9297 | ||||
Official Date: | 14 November 2006 | ||||
Dates: |
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Volume: | 39 | ||||
Number: | 23 | ||||
Number of Pages: | 7 | ||||
Page Range: | pp. 8186-8192 | ||||
DOI: | 10.1021/ma061442j | ||||
Publication Status: | Published |
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