The self-referential method for linear rigid bodies: application to hard and Lennard-Jones dumbbells

The self-referential method for linear rigid bodies: application to hard and Lennard-Jones dumbbells

The self-referential (SR) method incorporating thermodynamic integration (TI) [Sweatman et al., J. Chem. Phys. 128, 064102 (2008)] is extended to treat systems of rigid linear bodies. The method is then applied to obtain the canonical ensemble Helmholtz free energy of the alpha-N(2) and plastic face...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The Journal of chemical physics 2009-01, Vol.130 (2), p.024101-024101
Hauptverfasser: Sweatman, Martin B, Atamas, Alexander, Leyssale, Jean-Marc
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 024101
container_issue 2
container_start_page 024101
container_title The Journal of chemical physics
container_volume 130
creator Sweatman, Martin B
Atamas, Alexander
Leyssale, Jean-Marc
description The self-referential (SR) method incorporating thermodynamic integration (TI) [Sweatman et al., J. Chem. Phys. 128, 064102 (2008)] is extended to treat systems of rigid linear bodies. The method is then applied to obtain the canonical ensemble Helmholtz free energy of the alpha-N(2) and plastic face centered cubic phases of systems of hard and Lennard-Jones dumbbells using Monte Carlo simulations. Generally good agreement with reference literature data is obtained, which indicates that the SR-TI method is potentially very general and robust.
doi_str_mv 10.1063/1.3039190
format Article
fullrecord <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_66836248</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>66836248</sourcerecordid><originalsourceid>FETCH-LOGICAL-c318t-5d69a3b8c2b0115cede4671222d3de90a9c55fdb2d3fdb0e7b598a052b1183cf3</originalsourceid><addsrcrecordid>eNpFkE1LxDAQhoMouq4e_AOSk-Ch60zTpo03Wfxkwct6LkkzdSNtU5PuwX9vZQte5gMeXmYexq4QVghS3OFKgFCo4IgtEEqVFFLBMVsApJgoCfKMncf4BQBYpNkpO0OFeQYoFsxud8QjtU0SqKFA_eh0yzsad97yxgfeup504MF9OsuNt47iPdfD0Lpaj873fPR8p4Plurd8Q30_zcmb7ylyu--MobaNF-yk0W2ky7kv2cfT43b9kmzen1_XD5ukFliOSW6l0sKUdWoAMa_JUiYLTNPUCksKtKrzvLFmWqcKVJhclRry1CCWom7Ekt0ccofgv_cUx6pzsZ4u0D35faykLIVMs3ICbw9gHXyM0-fVEFynw0-FUP0prbCalU7s9Ry6Nx3Zf3J2KH4BNstxQQ</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>66836248</pqid></control><display><type>article</type><title>The self-referential method for linear rigid bodies: application to hard and Lennard-Jones dumbbells</title><source>AIP Journals Complete</source><source>AIP Digital Archive</source><source>Alma/SFX Local Collection</source><creator>Sweatman, Martin B ; Atamas, Alexander ; Leyssale, Jean-Marc</creator><creatorcontrib>Sweatman, Martin B ; Atamas, Alexander ; Leyssale, Jean-Marc</creatorcontrib><description>The self-referential (SR) method incorporating thermodynamic integration (TI) [Sweatman et al., J. Chem. Phys. 128, 064102 (2008)] is extended to treat systems of rigid linear bodies. The method is then applied to obtain the canonical ensemble Helmholtz free energy of the alpha-N(2) and plastic face centered cubic phases of systems of hard and Lennard-Jones dumbbells using Monte Carlo simulations. Generally good agreement with reference literature data is obtained, which indicates that the SR-TI method is potentially very general and robust.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.3039190</identifier><identifier>PMID: 19154013</identifier><language>eng</language><publisher>United States</publisher><ispartof>The Journal of chemical physics, 2009-01, Vol.130 (2), p.024101-024101</ispartof><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c318t-5d69a3b8c2b0115cede4671222d3de90a9c55fdb2d3fdb0e7b598a052b1183cf3</citedby><cites>FETCH-LOGICAL-c318t-5d69a3b8c2b0115cede4671222d3de90a9c55fdb2d3fdb0e7b598a052b1183cf3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27901,27902</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/19154013$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Sweatman, Martin B</creatorcontrib><creatorcontrib>Atamas, Alexander</creatorcontrib><creatorcontrib>Leyssale, Jean-Marc</creatorcontrib><title>The self-referential method for linear rigid bodies: application to hard and Lennard-Jones dumbbells</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>The self-referential (SR) method incorporating thermodynamic integration (TI) [Sweatman et al., J. Chem. Phys. 128, 064102 (2008)] is extended to treat systems of rigid linear bodies. The method is then applied to obtain the canonical ensemble Helmholtz free energy of the alpha-N(2) and plastic face centered cubic phases of systems of hard and Lennard-Jones dumbbells using Monte Carlo simulations. Generally good agreement with reference literature data is obtained, which indicates that the SR-TI method is potentially very general and robust.</description><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2009</creationdate><recordtype>article</recordtype><recordid>eNpFkE1LxDAQhoMouq4e_AOSk-Ch60zTpo03Wfxkwct6LkkzdSNtU5PuwX9vZQte5gMeXmYexq4QVghS3OFKgFCo4IgtEEqVFFLBMVsApJgoCfKMncf4BQBYpNkpO0OFeQYoFsxud8QjtU0SqKFA_eh0yzsad97yxgfeup504MF9OsuNt47iPdfD0Lpaj873fPR8p4Plurd8Q30_zcmb7ylyu--MobaNF-yk0W2ky7kv2cfT43b9kmzen1_XD5ukFliOSW6l0sKUdWoAMa_JUiYLTNPUCksKtKrzvLFmWqcKVJhclRry1CCWom7Ekt0ccofgv_cUx6pzsZ4u0D35faykLIVMs3ICbw9gHXyM0-fVEFynw0-FUP0prbCalU7s9Ry6Nx3Zf3J2KH4BNstxQQ</recordid><startdate>20090114</startdate><enddate>20090114</enddate><creator>Sweatman, Martin B</creator><creator>Atamas, Alexander</creator><creator>Leyssale, Jean-Marc</creator><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20090114</creationdate><title>The self-referential method for linear rigid bodies: application to hard and Lennard-Jones dumbbells</title><author>Sweatman, Martin B ; Atamas, Alexander ; Leyssale, Jean-Marc</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c318t-5d69a3b8c2b0115cede4671222d3de90a9c55fdb2d3fdb0e7b598a052b1183cf3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2009</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Sweatman, Martin B</creatorcontrib><creatorcontrib>Atamas, Alexander</creatorcontrib><creatorcontrib>Leyssale, Jean-Marc</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>Sweatman, Martin B</au><au>Atamas, Alexander</au><au>Leyssale, Jean-Marc</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>The self-referential method for linear rigid bodies: application to hard and Lennard-Jones dumbbells</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2009-01-14</date><risdate>2009</risdate><volume>130</volume><issue>2</issue><spage>024101</spage><epage>024101</epage><pages>024101-024101</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><abstract>The self-referential (SR) method incorporating thermodynamic integration (TI) [Sweatman et al., J. Chem. Phys. 128, 064102 (2008)] is extended to treat systems of rigid linear bodies. The method is then applied to obtain the canonical ensemble Helmholtz free energy of the alpha-N(2) and plastic face centered cubic phases of systems of hard and Lennard-Jones dumbbells using Monte Carlo simulations. Generally good agreement with reference literature data is obtained, which indicates that the SR-TI method is potentially very general and robust.</abstract><cop>United States</cop><pmid>19154013</pmid><doi>10.1063/1.3039190</doi><tpages>1</tpages><oa>free_for_read</oa></addata></record>
fulltext fulltext
identifier ISSN: 0021-9606
ispartof The Journal of chemical physics, 2009-01, Vol.130 (2), p.024101-024101
issn 0021-9606
1089-7690
language eng
recordid cdi_proquest_miscellaneous_66836248
source AIP Journals Complete; AIP Digital Archive; Alma/SFX Local Collection
title The self-referential method for linear rigid bodies: application to hard and Lennard-Jones dumbbells
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-01T21%3A20%3A26IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=The%20self-referential%20method%20for%20linear%20rigid%20bodies:%20application%20to%20hard%20and%20Lennard-Jones%20dumbbells&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=Sweatman,%20Martin%20B&rft.date=2009-01-14&rft.volume=130&rft.issue=2&rft.spage=024101&rft.epage=024101&rft.pages=024101-024101&rft.issn=0021-9606&rft.eissn=1089-7690&rft_id=info:doi/10.1063/1.3039190&rft_dat=%3Cproquest_cross%3E66836248%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=66836248&rft_id=info:pmid/19154013&rfr_iscdi=true