Experimental studies and molecular modelling of the stress-optical and stress-strain behaviour of poly(ethylene terephthalate). Part I: Infra-red spectroscopic investigation and modelling of chain conformation and orientation changes on drawing

L. S. Saunders; I. M. Ward; J. I. Cail; R. F T Stepto

doi:10.1016/j.polymer.2006.12.048

Experimental studies and molecular modelling of the stress-optical and stress-strain behaviour of poly(ethylene terephthalate). Part I: Infra-red spectroscopic investigation and modelling of chain conformation and orientation changes on drawing

L. S. Saunders, I. M. Ward, J. I. Cail, R. F T Stepto

Research output: Contribution to journal › Article › peer-review

Abstract

Quantitative infra-red data on oriented poly(ethylene terephthalate) (PET) films have been used to determine the changes in the proportions of the trans and gauche conformers of the glycol residues and the development of molecular orientation of the terephthaloyl groups as functions of draw ratio. The results are compared with predictions for the stretching of a rubber-like network based on rotational-isomeric-state (RIS) Monte Carlo (MC) modelling. It is shown that both sets of data are consistent with stretching an entangled molecular network of about 10 PET monomer units per network chain. The onset of crystallisation at a draw ratio of 2.5 affects the glycol trans-gauche conformer contents but has no detectable effect on terephthaloyl orientation. © 2007 Elsevier Ltd. All rights reserved.

Original language	English
Pages (from-to)	1360-1366
Number of pages	6
Journal	Polymer
Volume	48
Issue number	5
DOIs	https://doi.org/10.1016/j.polymer.2006.12.048
Publication status	Published - 23 Feb 2007

Keywords

Infra-red
Monte-Carlo modelling
Poly(ethylene terephthalate)

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10.1016/j.polymer.2006.12.048

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Saunders, L. S., Ward, I. M., Cail, J. I., & Stepto, R. F. T. (2007). Experimental studies and molecular modelling of the stress-optical and stress-strain behaviour of poly(ethylene terephthalate). Part I: Infra-red spectroscopic investigation and modelling of chain conformation and orientation changes on drawing. Polymer, 48(5), 1360-1366. https://doi.org/10.1016/j.polymer.2006.12.048

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title = "Experimental studies and molecular modelling of the stress-optical and stress-strain behaviour of poly(ethylene terephthalate). Part I: Infra-red spectroscopic investigation and modelling of chain conformation and orientation changes on drawing",

abstract = "Quantitative infra-red data on oriented poly(ethylene terephthalate) (PET) films have been used to determine the changes in the proportions of the trans and gauche conformers of the glycol residues and the development of molecular orientation of the terephthaloyl groups as functions of draw ratio. The results are compared with predictions for the stretching of a rubber-like network based on rotational-isomeric-state (RIS) Monte Carlo (MC) modelling. It is shown that both sets of data are consistent with stretching an entangled molecular network of about 10 PET monomer units per network chain. The onset of crystallisation at a draw ratio of 2.5 affects the glycol trans-gauche conformer contents but has no detectable effect on terephthaloyl orientation. {\textcopyright} 2007 Elsevier Ltd. All rights reserved.",

keywords = "Infra-red, Monte-Carlo modelling, Poly(ethylene terephthalate)",

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Saunders, LS, Ward, IM, Cail, JI & Stepto, RFT 2007, 'Experimental studies and molecular modelling of the stress-optical and stress-strain behaviour of poly(ethylene terephthalate). Part I: Infra-red spectroscopic investigation and modelling of chain conformation and orientation changes on drawing', Polymer, vol. 48, no. 5, pp. 1360-1366. https://doi.org/10.1016/j.polymer.2006.12.048

Experimental studies and molecular modelling of the stress-optical and stress-strain behaviour of poly(ethylene terephthalate). Part I: Infra-red spectroscopic investigation and modelling of chain conformation and orientation changes on drawing. / Saunders, L. S.; Ward, I. M.; Cail, J. I. et al.
In: Polymer, Vol. 48, No. 5, 23.02.2007, p. 1360-1366.

Research output: Contribution to journal › Article › peer-review

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AU - Saunders, L. S.

AU - Ward, I. M.

AU - Cail, J. I.

AU - Stepto, R. F T

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AB - Quantitative infra-red data on oriented poly(ethylene terephthalate) (PET) films have been used to determine the changes in the proportions of the trans and gauche conformers of the glycol residues and the development of molecular orientation of the terephthaloyl groups as functions of draw ratio. The results are compared with predictions for the stretching of a rubber-like network based on rotational-isomeric-state (RIS) Monte Carlo (MC) modelling. It is shown that both sets of data are consistent with stretching an entangled molecular network of about 10 PET monomer units per network chain. The onset of crystallisation at a draw ratio of 2.5 affects the glycol trans-gauche conformer contents but has no detectable effect on terephthaloyl orientation. © 2007 Elsevier Ltd. All rights reserved.

KW - Infra-red

KW - Monte-Carlo modelling

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