Binary systems from quantum cluster equilibrium theory

Binary systems from quantum cluster equilibrium theory

An extension of the quantum cluster equilibrium theory to treat binary mixtures is introduced in this work. The necessary equations are derived and a possible implementation is presented. In addition an alternative sampling procedure using widely available experimental data for the quantum cluster e...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The Journal of chemical physics 2011-11, Vol.135 (19), p.194113-194113-10
Hauptverfasser: Brüssel, Marc, Perlt, Eva, Lehmann, Sebastian B. C., von Domaros, Michael, Kirchner, Barbara
Format: Artikel
Sprache:eng
Schlagworte:
Dimethyl Sulfoxide - chemistry
Quantum Theory
Water - chemistry
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 194113-10
container_issue 19
container_start_page 194113
container_title The Journal of chemical physics
container_volume 135
creator Brüssel, Marc
Perlt, Eva
Lehmann, Sebastian B. C.
von Domaros, Michael
Kirchner, Barbara
description An extension of the quantum cluster equilibrium theory to treat binary mixtures is introduced in this work. The necessary equations are derived and a possible implementation is presented. In addition an alternative sampling procedure using widely available experimental data for the quantum cluster equilibrium approach is suggested and tested. An illustrative example, namely, the binary mixture of water and dimethyl sulfoxide, is given to demonstrate the new approach. A basic cluster set is introduced containing the relevant cluster motifs. The populations computed by the quantum cluster equilibrium approach are compared to the experimental data. Furthermore, the excess Gibbs free energy is computed and compared to experiments as well.
doi_str_mv 10.1063/1.3662071
format Article
fullrecord <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_913719558</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>913719558</sourcerecordid><originalsourceid>FETCH-LOGICAL-c371t-56dd4ddd8ce83513609ee165037beea7cc037cccf2728cba5ed77f66d9e75cb33</originalsourceid><addsrcrecordid>eNp1kD1PwzAQhi0EoqUw8AdQNsSQ4rMbOx4YaMWXVIkFZiuxL8IoH62dDP33uEpgY7rTq0fv6R5CroEugQp-D0suBKMSTsgcaK5SKRQ9JXNKGaRKUDEjFyF8U0pBstU5mTEGEHk2J2Lt2sIfknAIPTYhqXzXJPuhaPuhSUw9xNQnuB9c7UrvYtZ_YecPl-SsKuqAV9NckM_np4_Na7p9f3nbPG5TwyX0aSasXVlrc4M5z4ALqhBBZJTLErGQxsTNGFMxyXJTFhlaKSshrEKZmZLzBbkde3e-2w8Yet24YLCuixa7IWgF8Y7KsjySdyNpfBeCx0rvvGviaxqoPlrSoCdLkb2ZWoeyQftH_mqJwMMIBOP6ondd-3_bKFBPAvVRIP8B5kN3dA</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>913719558</pqid></control><display><type>article</type><title>Binary systems from quantum cluster equilibrium theory</title><source>MEDLINE</source><source>AIP Journals Complete</source><source>AIP Digital Archive</source><source>Alma/SFX Local Collection</source><creator>Brüssel, Marc ; Perlt, Eva ; Lehmann, Sebastian B. C. ; von Domaros, Michael ; Kirchner, Barbara</creator><creatorcontrib>Brüssel, Marc ; Perlt, Eva ; Lehmann, Sebastian B. C. ; von Domaros, Michael ; Kirchner, Barbara</creatorcontrib><description>An extension of the quantum cluster equilibrium theory to treat binary mixtures is introduced in this work. The necessary equations are derived and a possible implementation is presented. In addition an alternative sampling procedure using widely available experimental data for the quantum cluster equilibrium approach is suggested and tested. An illustrative example, namely, the binary mixture of water and dimethyl sulfoxide, is given to demonstrate the new approach. A basic cluster set is introduced containing the relevant cluster motifs. The populations computed by the quantum cluster equilibrium approach are compared to the experimental data. Furthermore, the excess Gibbs free energy is computed and compared to experiments as well.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.3662071</identifier><identifier>PMID: 22112072</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><subject>Dimethyl Sulfoxide - chemistry ; Quantum Theory ; Water - chemistry</subject><ispartof>The Journal of chemical physics, 2011-11, Vol.135 (19), p.194113-194113-10</ispartof><rights>2011 American Institute of Physics</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c371t-56dd4ddd8ce83513609ee165037beea7cc037cccf2728cba5ed77f66d9e75cb33</citedby><cites>FETCH-LOGICAL-c371t-56dd4ddd8ce83513609ee165037beea7cc037cccf2728cba5ed77f66d9e75cb33</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,777,781,791,1554,4498,27905,27906</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/22112072$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Brüssel, Marc</creatorcontrib><creatorcontrib>Perlt, Eva</creatorcontrib><creatorcontrib>Lehmann, Sebastian B. C.</creatorcontrib><creatorcontrib>von Domaros, Michael</creatorcontrib><creatorcontrib>Kirchner, Barbara</creatorcontrib><title>Binary systems from quantum cluster equilibrium theory</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>An extension of the quantum cluster equilibrium theory to treat binary mixtures is introduced in this work. The necessary equations are derived and a possible implementation is presented. In addition an alternative sampling procedure using widely available experimental data for the quantum cluster equilibrium approach is suggested and tested. An illustrative example, namely, the binary mixture of water and dimethyl sulfoxide, is given to demonstrate the new approach. A basic cluster set is introduced containing the relevant cluster motifs. The populations computed by the quantum cluster equilibrium approach are compared to the experimental data. Furthermore, the excess Gibbs free energy is computed and compared to experiments as well.</description><subject>Dimethyl Sulfoxide - chemistry</subject><subject>Quantum Theory</subject><subject>Water - chemistry</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2011</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNp1kD1PwzAQhi0EoqUw8AdQNsSQ4rMbOx4YaMWXVIkFZiuxL8IoH62dDP33uEpgY7rTq0fv6R5CroEugQp-D0suBKMSTsgcaK5SKRQ9JXNKGaRKUDEjFyF8U0pBstU5mTEGEHk2J2Lt2sIfknAIPTYhqXzXJPuhaPuhSUw9xNQnuB9c7UrvYtZ_YecPl-SsKuqAV9NckM_np4_Na7p9f3nbPG5TwyX0aSasXVlrc4M5z4ALqhBBZJTLErGQxsTNGFMxyXJTFhlaKSshrEKZmZLzBbkde3e-2w8Yet24YLCuixa7IWgF8Y7KsjySdyNpfBeCx0rvvGviaxqoPlrSoCdLkb2ZWoeyQftH_mqJwMMIBOP6ondd-3_bKFBPAvVRIP8B5kN3dA</recordid><startdate>20111121</startdate><enddate>20111121</enddate><creator>Brüssel, Marc</creator><creator>Perlt, Eva</creator><creator>Lehmann, Sebastian B. C.</creator><creator>von Domaros, Michael</creator><creator>Kirchner, Barbara</creator><general>American Institute of Physics</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20111121</creationdate><title>Binary systems from quantum cluster equilibrium theory</title><author>Brüssel, Marc ; Perlt, Eva ; Lehmann, Sebastian B. C. ; von Domaros, Michael ; Kirchner, Barbara</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c371t-56dd4ddd8ce83513609ee165037beea7cc037cccf2728cba5ed77f66d9e75cb33</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2011</creationdate><topic>Dimethyl Sulfoxide - chemistry</topic><topic>Quantum Theory</topic><topic>Water - chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Brüssel, Marc</creatorcontrib><creatorcontrib>Perlt, Eva</creatorcontrib><creatorcontrib>Lehmann, Sebastian B. C.</creatorcontrib><creatorcontrib>von Domaros, Michael</creatorcontrib><creatorcontrib>Kirchner, Barbara</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><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>Brüssel, Marc</au><au>Perlt, Eva</au><au>Lehmann, Sebastian B. C.</au><au>von Domaros, Michael</au><au>Kirchner, Barbara</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Binary systems from quantum cluster equilibrium theory</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2011-11-21</date><risdate>2011</risdate><volume>135</volume><issue>19</issue><spage>194113</spage><epage>194113-10</epage><pages>194113-194113-10</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>An extension of the quantum cluster equilibrium theory to treat binary mixtures is introduced in this work. The necessary equations are derived and a possible implementation is presented. In addition an alternative sampling procedure using widely available experimental data for the quantum cluster equilibrium approach is suggested and tested. An illustrative example, namely, the binary mixture of water and dimethyl sulfoxide, is given to demonstrate the new approach. A basic cluster set is introduced containing the relevant cluster motifs. The populations computed by the quantum cluster equilibrium approach are compared to the experimental data. Furthermore, the excess Gibbs free energy is computed and compared to experiments as well.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>22112072</pmid><doi>10.1063/1.3662071</doi><tpages>1</tpages></addata></record>
fulltext fulltext
identifier ISSN: 0021-9606
ispartof The Journal of chemical physics, 2011-11, Vol.135 (19), p.194113-194113-10
issn 0021-9606
1089-7690
language eng
recordid cdi_proquest_miscellaneous_913719558
source MEDLINE; AIP Journals Complete; AIP Digital Archive; Alma/SFX Local Collection
subjects Dimethyl Sulfoxide - chemistry
Quantum Theory
Water - chemistry
title Binary systems from quantum cluster equilibrium theory
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-21T09%3A10%3A55IST&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=Binary%20systems%20from%20quantum%20cluster%20equilibrium%20theory&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=Br%C3%BCssel,%20Marc&rft.date=2011-11-21&rft.volume=135&rft.issue=19&rft.spage=194113&rft.epage=194113-10&rft.pages=194113-194113-10&rft.issn=0021-9606&rft.eissn=1089-7690&rft.coden=JCPSA6&rft_id=info:doi/10.1063/1.3662071&rft_dat=%3Cproquest_cross%3E913719558%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=913719558&rft_id=info:pmid/22112072&rfr_iscdi=true