Molecular Dynamics Simulations of Thermally Induced Surface and Shape Evolution of Concave Au Nanocubes: Implications for Catalysis

AbstractMetallic nanoplates have attracted widespread interests owing to their functional versatility, which relies heavily on their morphologies. In this study, the shape stability of several metallic nanoplates with body-centered-cubic (bcc) lattices is investigated by employing molecular dynamics simulations. It is found that the nanoplate with (110) surface planes is the most stable compared to the ones with (111) and (001) surfaces, and their shapes evolve with different patterns as the temperature increases. The formation of differently orientated facets is observed in the (001) nanoplates, which leads to the accumulation of shear stress and thus results in the subsequent formation of saddle shape. The associated shape evolution is quantitatively characterized. Further simulations suggest that the shape stability could be tuned by facet orientations, nanoplate sizes (including diameter and thickness), and components.

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Exploring thermal transitions in anthradithiophene-based organic semiconductors to reveal structure-packing relationships

Journal of Materials Chemistry C ◽

10.1039/c8tc03976c ◽

2018 ◽

Vol 6 (40) ◽

pp. 10924-10934

Author(s):

Shi Li ◽

Sean M. Ryno ◽

Chad Risko

Keyword(s):

Molecular Dynamics ◽

Phase Transitions ◽

Molecular Dynamics Simulations ◽

Organic Semiconductors ◽

Atomic Scale ◽

Thermal Transitions ◽

Structure Packing ◽

Thermally Induced ◽

Dynamics Simulations

Molecular dynamics simulations are used to provide atomic-scale details of the thermally induced phase transitions of crystalline organic semiconductors.

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From Sphere to Multipod: Thermally Induced Transitions of CdSe Nanocrystals Studied by Molecular Dynamics Simulations

Journal of the American Chemical Society ◽

10.1021/ja401406q ◽

2013 ◽

Vol 135 (15) ◽

pp. 5869-5876 ◽

Cited By ~ 15

Author(s):

Zhaochuan Fan ◽

Anil O. Yalcin ◽

Frans D. Tichelaar ◽

Henny W. Zandbergen ◽

Elise Talgorn ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Cdse Nanocrystals ◽

Thermally Induced ◽

Dynamics Simulations

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Anisotropic shock responses of nanoporous Al by molecular dynamics simulations

PLoS ONE ◽

10.1371/journal.pone.0247172 ◽

2021 ◽

Vol 16 (3) ◽

pp. e0247172

Author(s):

Xia Tian ◽

Kaipeng Ma ◽

Guangyu Ji ◽

Junzhi Cui ◽

Yi Liao ◽

...

Keyword(s):

Molecular Dynamics ◽

Shear Stress ◽

Molecular Dynamics Simulations ◽

Dislocation Nucleation ◽

Shape Evolution ◽

Mechanical Responses ◽

Slip Planes ◽

Dynamics Simulations ◽

Collapse Rate ◽

Crystallographic Orientations

Mechanical responses of nanoporous aluminum samples under shock in different crystallographic orientations (<100>, <111>, <110>, <112> and <130>) are investigated by molecular dynamics simulations. The shape evolution of void during collapse is found to have no relationship with the shock orientation. Void collapse rate and dislocation activities at the void surface are found to strongly dependent on the shock orientation. For a relatively weaker shock, void collapses fastest when shocked along the <100> orientation; while for a relatively stronger shock, void collapses fastest in the <110> orientation. The dislocation nucleation position is strongly depended on the impacting crystallographic orientation. A theory based on resolved shear stress is used to explain which slip planes the earliest-appearing dislocations prefer to nucleate on under different shock orientations.

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