Loading…
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...
Saved in:
Published in: | The Journal of chemical physics 2017-12, Vol.147 (22), p.224504-224504 |
---|---|
Main Authors: | , |
Format: | Article |
Language: | English |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
cited_by | cdi_FETCH-LOGICAL-c320t-cd1011b9f31d4f280af42bc8323c2f2986d204d5aaf14aca04707777ab4176a63 |
---|---|
cites | cdi_FETCH-LOGICAL-c320t-cd1011b9f31d4f280af42bc8323c2f2986d204d5aaf14aca04707777ab4176a63 |
container_end_page | 224504 |
container_issue | 22 |
container_start_page | 224504 |
container_title | The Journal of chemical physics |
container_volume | 147 |
creator | Tortora, Maxime M. C. Doye, Jonathan P. K. |
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. |
doi_str_mv | 10.1063/1.5002666 |
format | article |
fullrecord | <record><control><sourceid>proquest_scita</sourceid><recordid>TN_cdi_scitation_primary_10_1063_1_5002666</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>1977783835</sourcerecordid><originalsourceid>FETCH-LOGICAL-c320t-cd1011b9f31d4f280af42bc8323c2f2986d204d5aaf14aca04707777ab4176a63</originalsourceid><addsrcrecordid>eNp90E1P3DAQBmCrKuoutIf-AeRjQcoy_lgn4VYhYCutxIWeo8nELq6SeLETUA_97xjtwhFfRvI8ekd6GfsuYCXAqAuxWgNIY8wnthRQ1UVpavjMlvlTFLUBs2DHKf0FAFFK_YUtZC21Aa2W7P_G24iRHjxhz9swj50f__A0xZmmOdrEXYjcOufJ23HiTz76DCkMu3nCyYcxXfL78IyxSxx5tNj7NHniQ-gtzT1G3tlE0e9eLQ-O00PepMlGT-krO3LYJ_vtME_Y75vr-6tNsb27_XX1c1uQkjAV1AkQoq2dEp12sgJ0WrZUKalIOllXppOguzWiExoJQZdQ5oetFqVBo07Yj33uLobHOV9vBp_I9j2ONsypEXXWlarUOtOzPaUYUorWNbvoB4z_GgHNa9uNaA5tZ3t6iJ3bwXbv8q3eDM73IJHft_VB2gtsmYm0</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1977783835</pqid></control><display><type>article</type><title>Hierarchical bounding structures for efficient virial computations: Towards a realistic molecular description of cholesterics</title><source>American Institute of Physics (AIP) Publications</source><source>American Institute of Physics:Jisc Collections:Transitional Journals Agreement 2021-23 (Reading list)</source><creator>Tortora, Maxime M. C. ; Doye, Jonathan P. K.</creator><creatorcontrib>Tortora, Maxime M. C. ; Doye, Jonathan P. K.</creatorcontrib><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.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.5002666</identifier><identifier>PMID: 29246043</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States</publisher><ispartof>The Journal of chemical physics, 2017-12, Vol.147 (22), p.224504-224504</ispartof><rights>Author(s)</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c320t-cd1011b9f31d4f280af42bc8323c2f2986d204d5aaf14aca04707777ab4176a63</citedby><cites>FETCH-LOGICAL-c320t-cd1011b9f31d4f280af42bc8323c2f2986d204d5aaf14aca04707777ab4176a63</cites><orcidid>0000-0002-4156-2128 ; 0000-0002-2226-9524 ; 0000000222269524 ; 0000000241562128</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://pubs.aip.org/jcp/article-lookup/doi/10.1063/1.5002666$$EHTML$$P50$$Gscitation$$H</linktohtml><link.rule.ids>314,780,782,784,795,27923,27924,76254</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/29246043$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Tortora, Maxime M. C.</creatorcontrib><creatorcontrib>Doye, Jonathan P. K.</creatorcontrib><title>Hierarchical bounding structures for efficient virial computations: Towards a realistic molecular description of cholesterics</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><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.</description><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNp90E1P3DAQBmCrKuoutIf-AeRjQcoy_lgn4VYhYCutxIWeo8nELq6SeLETUA_97xjtwhFfRvI8ekd6GfsuYCXAqAuxWgNIY8wnthRQ1UVpavjMlvlTFLUBs2DHKf0FAFFK_YUtZC21Aa2W7P_G24iRHjxhz9swj50f__A0xZmmOdrEXYjcOufJ23HiTz76DCkMu3nCyYcxXfL78IyxSxx5tNj7NHniQ-gtzT1G3tlE0e9eLQ-O00PepMlGT-krO3LYJ_vtME_Y75vr-6tNsb27_XX1c1uQkjAV1AkQoq2dEp12sgJ0WrZUKalIOllXppOguzWiExoJQZdQ5oetFqVBo07Yj33uLobHOV9vBp_I9j2ONsypEXXWlarUOtOzPaUYUorWNbvoB4z_GgHNa9uNaA5tZ3t6iJ3bwXbv8q3eDM73IJHft_VB2gtsmYm0</recordid><startdate>20171214</startdate><enddate>20171214</enddate><creator>Tortora, Maxime M. C.</creator><creator>Doye, Jonathan P. K.</creator><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-4156-2128</orcidid><orcidid>https://orcid.org/0000-0002-2226-9524</orcidid><orcidid>https://orcid.org/0000000222269524</orcidid><orcidid>https://orcid.org/0000000241562128</orcidid></search><sort><creationdate>20171214</creationdate><title>Hierarchical bounding structures for efficient virial computations: Towards a realistic molecular description of cholesterics</title><author>Tortora, Maxime M. C. ; Doye, Jonathan P. K.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c320t-cd1011b9f31d4f280af42bc8323c2f2986d204d5aaf14aca04707777ab4176a63</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Tortora, Maxime M. C.</creatorcontrib><creatorcontrib>Doye, Jonathan P. K.</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Tortora, Maxime M. C.</au><au>Doye, Jonathan P. K.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Hierarchical bounding structures for efficient virial computations: Towards a realistic molecular description of cholesterics</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2017-12-14</date><risdate>2017</risdate><volume>147</volume><issue>22</issue><spage>224504</spage><epage>224504</epage><pages>224504-224504</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>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.</abstract><cop>United States</cop><pmid>29246043</pmid><doi>10.1063/1.5002666</doi><tpages>12</tpages><orcidid>https://orcid.org/0000-0002-4156-2128</orcidid><orcidid>https://orcid.org/0000-0002-2226-9524</orcidid><orcidid>https://orcid.org/0000000222269524</orcidid><orcidid>https://orcid.org/0000000241562128</orcidid></addata></record> |
fulltext | fulltext |
identifier | ISSN: 0021-9606 |
ispartof | The Journal of chemical physics, 2017-12, Vol.147 (22), p.224504-224504 |
issn | 0021-9606 1089-7690 |
language | eng |
recordid | cdi_scitation_primary_10_1063_1_5002666 |
source | American Institute of Physics (AIP) Publications; American Institute of Physics:Jisc Collections:Transitional Journals Agreement 2021-23 (Reading list) |
title | Hierarchical bounding structures for efficient virial computations: Towards a realistic molecular description of cholesterics |
url | http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-08T15%3A56%3A51IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_scita&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Hierarchical%20bounding%20structures%20for%20efficient%20virial%20computations:%20Towards%20a%20realistic%20molecular%20description%20of%20cholesterics&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=Tortora,%20Maxime%20M.%20C.&rft.date=2017-12-14&rft.volume=147&rft.issue=22&rft.spage=224504&rft.epage=224504&rft.pages=224504-224504&rft.issn=0021-9606&rft.eissn=1089-7690&rft.coden=JCPSA6&rft_id=info:doi/10.1063/1.5002666&rft_dat=%3Cproquest_scita%3E1977783835%3C/proquest_scita%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c320t-cd1011b9f31d4f280af42bc8323c2f2986d204d5aaf14aca04707777ab4176a63%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=1977783835&rft_id=info:pmid/29246043&rfr_iscdi=true |