Molecular-dynamics simulation of amorphous polymers in the isotropic state and under uniaxial deformation

A.V. Lyulin, B. Vorselaars, M.A.J. Michels

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademic

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Abstract

Molecular dynamics computer simulations have been carried out of a chemically realistic many-chain nonentangled model of glassy atactic polystyrene under the influence of uniaxial mechanical deformation. Both the initial elastic and the postyield (up to 100% of the deformation) behavior have been simulated. The Poisson ratio, the Young modulus, and the temperature dependence of the yield peak are well reproduced. The simulated strain-hardening modulus is in quantitative agreement with existing experiments. The deformationally induced anisotropy in the global and local segmental orientation is accompanied by an anisotropy of the local translational mobility: the mean-square translational displacement of the individual segments in the direction of the deformation is drastically increased just beyond the yield point as compared to the isotropic sample. The mechanical deformation of a quenched sample leads to an almost complete erasure of the aging history.
LanguageEnglish
Title of host publicationProceedings of the 3rd International Conference Computational Modeling and Simulation of Materials, (CIMTEC 2004) 30 May - 4 June 2004, Acireale, Sicily, Italy
EditorsA. Vincenzini, A. LAmi
Place of PublicationFaenza - Italy
PublisherTechna Group
Pages743-750
ISBN (Print)88-86538-45-6
DOIs
StatePublished - 2004

Publication series

NameAdvances in Science and Technology
Volume42
ISSN (Print)1661-819X

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molecular dynamics
polymers
simulation
anisotropy
strain hardening
Poisson ratio
yield point
modulus of elasticity
polystyrene
computerized simulation
histories
temperature dependence

Cite this

Lyulin, A. V., Vorselaars, B., & Michels, M. A. J. (2004). Molecular-dynamics simulation of amorphous polymers in the isotropic state and under uniaxial deformation. In A. Vincenzini, & A. LAmi (Eds.), Proceedings of the 3rd International Conference Computational Modeling and Simulation of Materials, (CIMTEC 2004) 30 May - 4 June 2004, Acireale, Sicily, Italy (pp. 743-750). (Advances in Science and Technology; Vol. 42). Faenza - Italy: Techna Group. DOI: 10.1002/pen.10986
Lyulin, A.V. ; Vorselaars, B. ; Michels, M.A.J./ Molecular-dynamics simulation of amorphous polymers in the isotropic state and under uniaxial deformation. Proceedings of the 3rd International Conference Computational Modeling and Simulation of Materials, (CIMTEC 2004) 30 May - 4 June 2004, Acireale, Sicily, Italy. editor / A. Vincenzini ; A. LAmi. Faenza - Italy : Techna Group, 2004. pp. 743-750 (Advances in Science and Technology).
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Lyulin, AV, Vorselaars, B & Michels, MAJ 2004, Molecular-dynamics simulation of amorphous polymers in the isotropic state and under uniaxial deformation. in A Vincenzini & A LAmi (eds), Proceedings of the 3rd International Conference Computational Modeling and Simulation of Materials, (CIMTEC 2004) 30 May - 4 June 2004, Acireale, Sicily, Italy. Advances in Science and Technology, vol. 42, Techna Group, Faenza - Italy, pp. 743-750. DOI: 10.1002/pen.10986

Molecular-dynamics simulation of amorphous polymers in the isotropic state and under uniaxial deformation. / Lyulin, A.V.; Vorselaars, B.; Michels, M.A.J.

Proceedings of the 3rd International Conference Computational Modeling and Simulation of Materials, (CIMTEC 2004) 30 May - 4 June 2004, Acireale, Sicily, Italy. ed. / A. Vincenzini; A. LAmi. Faenza - Italy : Techna Group, 2004. p. 743-750 (Advances in Science and Technology; Vol. 42).

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademic

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AB - Molecular dynamics computer simulations have been carried out of a chemically realistic many-chain nonentangled model of glassy atactic polystyrene under the influence of uniaxial mechanical deformation. Both the initial elastic and the postyield (up to 100% of the deformation) behavior have been simulated. The Poisson ratio, the Young modulus, and the temperature dependence of the yield peak are well reproduced. The simulated strain-hardening modulus is in quantitative agreement with existing experiments. The deformationally induced anisotropy in the global and local segmental orientation is accompanied by an anisotropy of the local translational mobility: the mean-square translational displacement of the individual segments in the direction of the deformation is drastically increased just beyond the yield point as compared to the isotropic sample. The mechanical deformation of a quenched sample leads to an almost complete erasure of the aging history.

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Lyulin AV, Vorselaars B, Michels MAJ. Molecular-dynamics simulation of amorphous polymers in the isotropic state and under uniaxial deformation. In Vincenzini A, LAmi A, editors, Proceedings of the 3rd International Conference Computational Modeling and Simulation of Materials, (CIMTEC 2004) 30 May - 4 June 2004, Acireale, Sicily, Italy. Faenza - Italy: Techna Group. 2004. p. 743-750. (Advances in Science and Technology). Available from, DOI: 10.1002/pen.10986