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Molecular dynamics simulation of polymer liquid and glass. I. Glass transition

Rigby, David, Roe, Ryong-Joon·1987·The Journal of Chemical Physics
DOI 10.1063/1.453321
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Abstract

Molecular dynamics simulation of bulk liquid and glass of long-chain molecules has been performed. The system consists of linear chains of up to 50 spherical segments, each subject to forces due to bond stretching, bending, and torsion, and to nonbonded interaction, according to a truncated Lennard-Jones potential, between segments in neighboring chains and between segments separated by more than three bonds along the chain. The parameters are chosen to mimic polymethylene, the segment representing a CH2 unit. Behaviors suggestive of liquid-to-glass transition were exhibited by (i) cessation of trans–gauche conformational transitions, (ii) changes in the temperature coefficients of the density and internal energy, and (iii) effective vanishing of the segmental self-diffusion coefficient. The ‘‘freezing in’’ of these properties occurs at decreasing temperatures in the order given above, indicating the decreasing size of domains of cooperative motion required. The dependence of the transition temperature on the chain length and on the flexibility of the chain (effected by switching of the torsional potential off) obtained is in accord with experimental observations. Below the transition temperature the system behavior depends on the path through which the state was reached, suggesting that simulation of relaxation effects could be achieved in longer runs.

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Metadata

Authors
Rigby, D., & Roe, R.-J.
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
1987-12-15
Volume
87
Issue
12
Pages
7285-7292
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/1.453321
OpenAlex
W2022114287
Cited by
309
References
0
FWCI
5.11
Type
journal article
Language
en
Open access
closed

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CoChat. (2026). Citation check: Molecular dynamics simulation of polymer liquid and glass. I. Glass transition. https://app.cochat.ai/papers/10.1063/1.453321
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Rigby, D., & Roe, R.-J. (1987). Molecular dynamics simulation of polymer liquid and glass. I. Glass transition. The Journal of Chemical Physics. https://doi.org/10.1063/1.453321

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