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Molecular dynamics simulations of the shape-memory behaviour of polyisoprene

Publication ,  Journal Article
Diani, J; Gall, K
Published in: Smart Materials and Structures
October 1, 2007

Full-atomistic molecular dynamics simulations are used to study the shape-memory behaviour of a representative amorphous polymer. A virtual polyisoprene was constructed and subjected to uniaxial stretch and hydrostatic compression thermomechanical cycles. Uniaxial stretch loading results demonstrate that a temporary shape can be stored at low temperature and that the original shape can be recovered at high temperature due to the entropy effect involved in a change of shape at high temperature. The material volume change during pure hydrostatic loading resulted in a change of internal energy. The volume change could not be stored at low temperature without applying hydrostatic stresses. These results shed light on the fundamental mechanisms driving shape memory and recovery in amorphous polymers. © IOP Publishing Ltd.

Duke Scholars

Published In

Smart Materials and Structures

DOI

EISSN

1361-665X

ISSN

0964-1726

Publication Date

October 1, 2007

Volume

16

Issue

5

Start / End Page

1575 / 1583

Related Subject Headings

  • Materials
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
 

Citation

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Diani, J., & Gall, K. (2007). Molecular dynamics simulations of the shape-memory behaviour of polyisoprene. Smart Materials and Structures, 16(5), 1575–1583. https://doi.org/10.1088/0964-1726/16/5/011
Diani, J., and K. Gall. “Molecular dynamics simulations of the shape-memory behaviour of polyisoprene.” Smart Materials and Structures 16, no. 5 (October 1, 2007): 1575–83. https://doi.org/10.1088/0964-1726/16/5/011.
Diani J, Gall K. Molecular dynamics simulations of the shape-memory behaviour of polyisoprene. Smart Materials and Structures. 2007 Oct 1;16(5):1575–83.
Diani, J., and K. Gall. “Molecular dynamics simulations of the shape-memory behaviour of polyisoprene.” Smart Materials and Structures, vol. 16, no. 5, Oct. 2007, pp. 1575–83. Scopus, doi:10.1088/0964-1726/16/5/011.
Diani J, Gall K. Molecular dynamics simulations of the shape-memory behaviour of polyisoprene. Smart Materials and Structures. 2007 Oct 1;16(5):1575–1583.
Journal cover image

Published In

Smart Materials and Structures

DOI

EISSN

1361-665X

ISSN

0964-1726

Publication Date

October 1, 2007

Volume

16

Issue

5

Start / End Page

1575 / 1583

Related Subject Headings

  • Materials
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences