Timoshenko Bending and Eshelby Twisting Predicted in Molecular Nanocrystals
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 p...
| Main Authors: | , , , , , , , , |
|---|---|
| Format: | Journal Article |
| Published: |
American Chemical Society
2018
|
| Online Access: | http://purl.org/au-research/grants/arc/DP140101776 http://hdl.handle.net/20.500.11937/73483 |
| _version_ | 1848763025283088384 |
|---|---|
| author | Li, C. Shtukenberg, A. Carter, Damien Cui, X. Olson, I. Rohl, Andrew Gale, Julian Raiteri, Paolo Kahr, B. |
| author_facet | Li, C. Shtukenberg, A. Carter, Damien Cui, X. Olson, I. Rohl, Andrew Gale, Julian Raiteri, Paolo Kahr, B. |
| author_sort | Li, C. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T10:56:54Z |
| format | Journal Article |
| id | curtin-20.500.11937-73483 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T10:56:54Z |
| publishDate | 2018 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-734832019-10-14T03:02:43Z Timoshenko Bending and Eshelby Twisting Predicted in Molecular Nanocrystals Li, C. Shtukenberg, A. Carter, Damien Cui, X. Olson, I. Rohl, Andrew Gale, Julian Raiteri, Paolo Kahr, B. 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. 2018 Journal Article http://hdl.handle.net/20.500.11937/73483 10.1021/acs.jpcc.8b08261 http://purl.org/au-research/grants/arc/DP140101776 http://purl.org/au-research/grants/arc/FT130100463 http://purl.org/au-research/grants/arc/DP160100677 American Chemical Society fulltext |
| spellingShingle | Li, C. Shtukenberg, A. Carter, Damien Cui, X. Olson, I. Rohl, Andrew Gale, Julian Raiteri, Paolo Kahr, B. Timoshenko Bending and Eshelby Twisting Predicted in Molecular Nanocrystals |
| title | Timoshenko Bending and Eshelby Twisting Predicted in Molecular Nanocrystals |
| title_full | Timoshenko Bending and Eshelby Twisting Predicted in Molecular Nanocrystals |
| title_fullStr | Timoshenko Bending and Eshelby Twisting Predicted in Molecular Nanocrystals |
| title_full_unstemmed | Timoshenko Bending and Eshelby Twisting Predicted in Molecular Nanocrystals |
| title_short | Timoshenko Bending and Eshelby Twisting Predicted in Molecular Nanocrystals |
| title_sort | timoshenko bending and eshelby twisting predicted in molecular nanocrystals |
| url | http://purl.org/au-research/grants/arc/DP140101776 http://purl.org/au-research/grants/arc/DP140101776 http://purl.org/au-research/grants/arc/DP140101776 http://hdl.handle.net/20.500.11937/73483 |