DOI: 10.1063/1.453321. Molecular dynamics simulation of polymer liquid and glass. I. Glass transition

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

10.1063/1.453321

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

Rigby, D., & Roe, R.-J. (1987). Molecular dynamics simulation of polymer liquid and glass. I. Glass transition. The Journal of Chemical Physics, 87(12), 7285â7292.

Authors 2

David Rigby (first)
Ryong-Joon Roe (additional)

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Dates

Type	When
Created	23 years ago (July 26, 2002, 9:10 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 1:58 a.m.)
Indexed	1 month, 3 weeks ago (July 1, 2025, 9:30 a.m.)
Issued	37 years, 8 months ago (Dec. 15, 1987)
Published	37 years, 8 months ago (Dec. 15, 1987)
Published Print	37 years, 8 months ago (Dec. 15, 1987)

Funders 0

None

BibTeX

@article{Rigby_1987, title={Molecular dynamics simulation of polymer liquid and glass. I. Glass transition}, volume={87}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.453321}, DOI={10.1063/1.453321}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Rigby, David and Roe, Ryong-Joon}, year={1987}, month=dec, pages={7285–7292} }

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