Hierarchical bounding structures for efficient virial computations: Towards a realistic molecular description of cholesterics
We detail the application of bounding volume hierarchies to accelerate second-virial evaluations for arbitrary complex particles interacting through hard and soft finite-range potentials. This procedure, based on the construction of neighbour lists through the combined use of recursive atom-decompos...
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| פורמט: | Journal article |
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AIP Publishing
2017
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| _version_ | 1826271638287548416 |
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| author | Tortora, M Doye, J |
| author_facet | Tortora, M Doye, J |
| author_sort | Tortora, M |
| collection | OXFORD |
| description | We detail the application of bounding volume hierarchies to accelerate second-virial evaluations for arbitrary complex particles interacting through hard and soft finite-range potentials. This procedure, based on the construction of neighbour lists through the combined use of recursive atom-decomposition techniques and binary overlap search schemes, is shown to scale sub-logarithmically with particle resolution in the case of molecular systems with high aspect ratios. Its implementation within an efficient numerical and theoretical framework based on classical density functional theory enables us to investigate the cholesteric self-assembly of a wide range of experimentally relevant particle models. We illustrate the method through the determination of the cholesteric behavior of hard, structurally resolved twisted cuboids, and report quantitative evidence of the long-predicted phase handedness inversion with increasing particle thread angles near the phenomenological threshold value of 45°. Our results further highlight the complex relationship between microscopic structure and helical twisting power in such model systems, which may be attributed to subtle geometric variations of their chiral excluded-volume manifold. |
| first_indexed | 2024-03-06T21:59:48Z |
| format | Journal article |
| id | oxford-uuid:4e314e9d-d34f-48d7-aee0-b8aa59d834f3 |
| institution | University of Oxford |
| last_indexed | 2024-03-06T21:59:48Z |
| publishDate | 2017 |
| publisher | AIP Publishing |
| record_format | dspace |
| spelling | oxford-uuid:4e314e9d-d34f-48d7-aee0-b8aa59d834f32022-03-26T15:59:46ZHierarchical bounding structures for efficient virial computations: Towards a realistic molecular description of cholestericsJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:4e314e9d-d34f-48d7-aee0-b8aa59d834f3Symplectic Elements at OxfordAIP Publishing2017Tortora, MDoye, JWe detail the application of bounding volume hierarchies to accelerate second-virial evaluations for arbitrary complex particles interacting through hard and soft finite-range potentials. This procedure, based on the construction of neighbour lists through the combined use of recursive atom-decomposition techniques and binary overlap search schemes, is shown to scale sub-logarithmically with particle resolution in the case of molecular systems with high aspect ratios. Its implementation within an efficient numerical and theoretical framework based on classical density functional theory enables us to investigate the cholesteric self-assembly of a wide range of experimentally relevant particle models. We illustrate the method through the determination of the cholesteric behavior of hard, structurally resolved twisted cuboids, and report quantitative evidence of the long-predicted phase handedness inversion with increasing particle thread angles near the phenomenological threshold value of 45°. Our results further highlight the complex relationship between microscopic structure and helical twisting power in such model systems, which may be attributed to subtle geometric variations of their chiral excluded-volume manifold. |
| spellingShingle | Tortora, M Doye, J Hierarchical bounding structures for efficient virial computations: Towards a realistic molecular description of cholesterics |
| title | Hierarchical bounding structures for efficient virial computations:
Towards a realistic molecular description of cholesterics |
| title_full | Hierarchical bounding structures for efficient virial computations:
Towards a realistic molecular description of cholesterics |
| title_fullStr | Hierarchical bounding structures for efficient virial computations:
Towards a realistic molecular description of cholesterics |
| title_full_unstemmed | Hierarchical bounding structures for efficient virial computations:
Towards a realistic molecular description of cholesterics |
| title_short | Hierarchical bounding structures for efficient virial computations:
Towards a realistic molecular description of cholesterics |
| title_sort | hierarchical bounding structures for efficient virial computations towards a realistic molecular description of cholesterics |
| work_keys_str_mv | AT tortoram hierarchicalboundingstructuresforefficientvirialcomputationstowardsarealisticmoleculardescriptionofcholesterics AT doyej hierarchicalboundingstructuresforefficientvirialcomputationstowardsarealisticmoleculardescriptionofcholesterics |