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...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 2017-12, Vol.147 (22), p.224504-224504
Main Authors: Tortora, Maxime M. C., Doye, Jonathan P. K.
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