Direct atomistic modelling of deformed polymer glasses

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Abstract

We use molecular-dynamics computer simulations to explore the influence of thermal and mechanical history of typical glassy polymers, atactic polystyrene (PS) and (bis)phenol A polycarbonate (PC), on their deformation. Polymer stress-strain and energy-strain developments have been followed for different deformation velocities, also in closed extension-recompression loops. The latter simulate for the first time the experimentally observed mechanical rejuvenation and overaging of polymers. Energy partitioning reveals essential differences between mechanical and thermal rejuvenation. All results are qualitatively interpreted by considering the ratio's of relevant timescales: for cooling down, for deformation, and for intrinsic segmental relaxation.
Original languageEnglish
Title of host publicationProceedings of the XVth International Congress on Rheology : the Society of Rheology 80th annual meeting (ICR 2008), 3–8 August 2008, Monterey (California)
EditorsA. Co, G.L. Leal, R.H. Colby, A.j. Giacomin
Place of PublicationMelville, NY
PublisherAmerican Institute of Physics
Pages1330-1332
ISBN (Print)978-0-7354-0549-3
DOIs
Publication statusPublished - 2008

Publication series

NameAIP Conference Proceedings
Volume1027
ISSN (Print)0094-243X

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    Lyulin, A. V., & Michels, M. A. J. (2008). Direct atomistic modelling of deformed polymer glasses. In A. Co, G. L. Leal, R. H. Colby, & A. J. Giacomin (Eds.), Proceedings of the XVth International Congress on Rheology : the Society of Rheology 80th annual meeting (ICR 2008), 3–8 August 2008, Monterey (California) (pp. 1330-1332). (AIP Conference Proceedings; Vol. 1027). American Institute of Physics. https://doi.org/10.1063/1.2964563