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    Timoshenko Bending and Eshelby Twisting Predicted in Molecular Nanocrystals

    271643.pdf (33.62Mb)
    Access Status
    Open access
    Authors
    Li, C.
    Shtukenberg, A.
    Carter, Damien
    Cui, X.
    Olson, I.
    Rohl, Andrew
    Gale, Julian
    Raiteri, Paolo
    Kahr, B.
    Date
    2018
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Li, C. and Shtukenberg, A. and Carter, D. and Cui, X. and Olson, I. and Rohl, A. and Gale, J. et al. 2018. Timoshenko Bending and Eshelby Twisting Predicted in Molecular Nanocrystals. Journal of Physical Chemistry C. 122 (43): pp. 25085-25091.
    Source Title
    Journal of Physical Chemistry C
    DOI
    10.1021/acs.jpcc.8b08261
    ISSN
    1932-7447
    Funding and Sponsorship
    http://purl.org/au-research/grants/arc/DP140101776
    http://purl.org/au-research/grants/arc/FT130100463
    http://purl.org/au-research/grants/arc/DP160100677
    Remarks

    This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see 10.1021/acs.jpcc.8b08261 see http://pubs.acs.org/page/policy/articlesonrequest/index.html.

    URI
    http://hdl.handle.net/20.500.11937/73483
    Collection
    • Curtin Research Publications
    Abstract

    Well-formed crystals are polyhedral with flat facets and sharp edges. Nevertheless, a remarkable number of molecular crystals can bend and twist during growth. Many others can be distorted by applying external forces or creating heterogeneities by temperature gradient or photochemical reaction. As part of an effort to identify the forces that so commonly deform molecular crystals and to characterize their consequences, a force field is evaluated for its ability to predict mechanical distortions in nanocrystals. Macroscopic materials provide estimates of the expected responses that were tested here in silico for "molecular bimetallic strips" created from rods of iodoform and bromoform in smooth contact and nanocrystalline rods of iodoform with left and right screw dislocations. It was demonstrated that an optimized force field based largely on AMBER parameters matches expectations for elastic and plastic distortions, despite the fact that these mechanical responses are far removed from the force field parametrization set.

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