{"id":"https://openalex.org/W1985476079","doi":"https://doi.org/10.1021/jp952906a","title":"Free Energy of Cavity Formation in Liquid Water and Hexane","display_name":"Free Energy of Cavity Formation in Liquid Water and Hexane","publication_year":1996,"publication_date":"1996-01-01","ids":{"openalex":"https://openalex.org/W1985476079","doi":"https://doi.org/10.1021/jp952906a","mag":"1985476079"},"language":"en","primary_location":{"id":"doi:10.1021/jp952906a","doi":"https://doi.org/10.1021/jp952906a","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp952906a","pdf_url":null,"source":{"id":"https://openalex.org/S24459064","display_name":"The Journal of Physical Chemistry","issn_l":"0022-3654","issn":["0022-3654","1541-5740"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/84214","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5082932007","display_name":"Martine Pr\u00e9vost","orcid":"https://orcid.org/0000-0003-3144-7828","observed_orcids":["https://orcid.org/0000-0003-3144-7828"]},"institutions":[{"id":"https://openalex.org/I132053463","display_name":"Universit\u00e9 Libre de Bruxelles","ror":"https://ror.org/01r9htc13","country_code":"BE","type":"education","lineage":["https://openalex.org/I132053463"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"Martine Pr\u00e9vost","raw_affiliation_strings":["Unit\u00e9 de Conformation des Macromol\u00e9cules Biologiques, Universit\u00e9 Libre de Bruxelles, Avenue Franklin Roosevelt CP160/16, B-1050 Brussels, Belgium"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Unit\u00e9 de Conformation des Macromol\u00e9cules Biologiques, Universit\u00e9 Libre de Bruxelles, Avenue Franklin Roosevelt CP160/16, B-1050 Brussels, Belgium","institution_ids":["https://openalex.org/I132053463"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5049826530","display_name":"Isabel Tom\u00e3s de Oliveira","orcid":"https://orcid.org/0000-0001-6045-4213","observed_orcids":["https://orcid.org/0000-0001-6045-4213"]},"institutions":[{"id":"https://openalex.org/I132053463","display_name":"Universit\u00e9 Libre de Bruxelles","ror":"https://ror.org/01r9htc13","country_code":"BE","type":"education","lineage":["https://openalex.org/I132053463"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"Isabel T. Oliveira","raw_affiliation_strings":["Unit\u00e9 de Conformation des Macromol\u00e9cules Biologiques, Universit\u00e9 Libre de Bruxelles, Avenue Franklin Roosevelt CP160/16, B-1050 Brussels, Belgium"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Unit\u00e9 de Conformation des Macromol\u00e9cules Biologiques, Universit\u00e9 Libre de Bruxelles, Avenue Franklin Roosevelt CP160/16, B-1050 Brussels, Belgium","institution_ids":["https://openalex.org/I132053463"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109890619","display_name":"Jean-Pierre A. Kocher","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I132053463","display_name":"Universit\u00e9 Libre de Bruxelles","ror":"https://ror.org/01r9htc13","country_code":"BE","type":"education","lineage":["https://openalex.org/I132053463"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"Jean-Pierre Kocher","raw_affiliation_strings":["Unit\u00e9 de Conformation des Macromol\u00e9cules Biologiques, Universit\u00e9 Libre de Bruxelles, Avenue Franklin Roosevelt CP160/16, B-1050 Brussels, Belgium"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Unit\u00e9 de Conformation des Macromol\u00e9cules Biologiques, Universit\u00e9 Libre de Bruxelles, Avenue Franklin Roosevelt CP160/16, B-1050 Brussels, Belgium","institution_ids":["https://openalex.org/I132053463"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5074905519","display_name":"Shoshana J. Wodak","orcid":"https://orcid.org/0000-0002-0701-6545","observed_orcids":["https://orcid.org/0000-0002-0701-6545"]},"institutions":[{"id":"https://openalex.org/I132053463","display_name":"Universit\u00e9 Libre de Bruxelles","ror":"https://ror.org/01r9htc13","country_code":"BE","type":"education","lineage":["https://openalex.org/I132053463"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"Shoshana J. Wodak","raw_affiliation_strings":["Unit\u00e9 de Conformation des Macromol\u00e9cules Biologiques, Universit\u00e9 Libre de Bruxelles, Avenue Franklin Roosevelt CP160/16, B-1050 Brussels, Belgium"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Unit\u00e9 de Conformation des Macromol\u00e9cules Biologiques, Universit\u00e9 Libre de Bruxelles, Avenue Franklin Roosevelt CP160/16, B-1050 Brussels, Belgium","institution_ids":["https://openalex.org/I132053463"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I132053463"],"apc_list":null,"apc_paid":null,"fwci":2.3393,"has_fulltext":false,"cited_by_count":49,"citation_normalized_percentile":{"value":0.87218045,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":87,"max":96},"biblio":{"volume":"100","issue":"7","first_page":"2738","last_page":"2743"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.7660999894142151,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.7660999894142151,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10402","display_name":"Phase Equilibria and Thermodynamics","score":0.10339999943971634,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.023499999195337296,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/hydrophobic-effect","display_name":"hydrophobic effect","score":0.8429999947547913},{"id":"https://openalex.org/keywords/cavity-formation","display_name":"cavity formation","score":0.7049999833106995},{"id":"https://openalex.org/keywords/free-energy","display_name":"free energy","score":0.7879999876022339},{"id":"https://openalex.org/keywords/liquid-water","display_name":"liquid water","score":0.8939999938011169},{"id":"https://openalex.org/keywords/n-hexane","display_name":"n-hexane","score":0.9789999723434448},{"id":"https://openalex.org/keywords/solubility","display_name":"solubility","score":0.8149999976158142},{"id":"https://openalex.org/keywords/free-energy-perturbation","display_name":"free energy perturbation","score":0.8389999866485596},{"id":"https://openalex.org/keywords/organic-solvents","display_name":"organic solvents","score":0.5609999895095825}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7577757835388184},{"id":"https://openalex.org/C2777077568","wikidata":"https://www.wikidata.org/wiki/Q150440","display_name":"Hexane","level":2,"score":0.5441755056381226},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5198288559913635},{"id":"https://openalex.org/C162641036","wikidata":"https://www.wikidata.org/wiki/Q5500215","display_name":"Free energy perturbation","level":3,"score":0.4954341650009155},{"id":"https://openalex.org/C177918212","wikidata":"https://www.wikidata.org/wiki/Q803623","display_name":"Perturbation (astronomy)","level":2,"score":0.48361435532569885},{"id":"https://openalex.org/C174256460","wikidata":"https://www.wikidata.org/wiki/Q911364","display_name":"Perturbation theory (quantum mechanics)","level":2,"score":0.4778059124946594},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.448862224817276},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.44261085987091064},{"id":"https://openalex.org/C2779455329","wikidata":"https://www.wikidata.org/wiki/Q22908915","display_name":"Solvent models","level":4,"score":0.4332282245159149},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.4197336733341217},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.4184392988681793},{"id":"https://openalex.org/C2780471494","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent","level":2,"score":0.3828888535499573},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.33224058151245117},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.31670311093330383},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.14409953355789185},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.13743337988853455},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.09795644879341125}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/jp952906a","doi":"https://doi.org/10.1021/jp952906a","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp952906a","pdf_url":null,"source":{"id":"https://openalex.org/S24459064","display_name":"The Journal of Physical Chemistry","issn_l":"0022-3654","issn":["0022-3654","1541-5740"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry","raw_type":"journal-article"},{"id":"pmh:oai:dipot.ulb.ac.be:2013/84214","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/84214","pdf_url":null,"source":{"id":"https://openalex.org/S4306401063","display_name":"D\u00e9p\u00f4t institutionnel de l'Universit\u00e9 libre de Bruxelles (Universit\u00e9 Libre de Bruxelles)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I132053463","host_organization_name":"Universit\u00e9 Libre de Bruxelles","host_organization_lineage":["https://openalex.org/I132053463"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Physical Chemistry (1952), 100","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"pmh:oai:dipot.ulb.ac.be:2013/84214","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/84214","pdf_url":null,"source":{"id":"https://openalex.org/S4306401063","display_name":"D\u00e9p\u00f4t institutionnel de l'Universit\u00e9 libre de Bruxelles (Universit\u00e9 Libre de Bruxelles)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I132053463","host_organization_name":"Universit\u00e9 Libre de Bruxelles","host_organization_lineage":["https://openalex.org/I132053463"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Physical Chemistry (1952), 100","raw_type":"info:eu-repo/semantics/article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":25,"referenced_works":["https://openalex.org/W19906052","https://openalex.org/W157808733","https://openalex.org/W1491824558","https://openalex.org/W1506850331","https://openalex.org/W1551423989","https://openalex.org/W1970973025","https://openalex.org/W1982353940","https://openalex.org/W1990126256","https://openalex.org/W2006230455","https://openalex.org/W2031107710","https://openalex.org/W2032849224","https://openalex.org/W2044962560","https://openalex.org/W2051045984","https://openalex.org/W2057203414","https://openalex.org/W2060512552","https://openalex.org/W2065756075","https://openalex.org/W2080131977","https://openalex.org/W2085062930","https://openalex.org/W2093819784","https://openalex.org/W2115403342","https://openalex.org/W2115696098","https://openalex.org/W2147540806","https://openalex.org/W2158932803","https://openalex.org/W2162166182","https://openalex.org/W4250362815"],"related_works":["https://openalex.org/W2094779443","https://openalex.org/W1990126256","https://openalex.org/W2115403342","https://openalex.org/W3091662272","https://openalex.org/W1634759359","https://openalex.org/W2051045984","https://openalex.org/W2043879404","https://openalex.org/W1981696023","https://openalex.org/W2054934172","https://openalex.org/W3130287219"],"abstract_inverted_index":{"The":[0,91,183],"difference":[1],"between":[2],"the":[3,39,55,63,71,80,94,109,116,122,139,143,146,153,165,173,176,186,214,228,233,243,258,263,274,279,284,290],"work":[4],"of":[5,58,96,104,112,142,172,185,199,227,273,276,282],"forming":[6,59],"a":[7,33,82,88,98,169,197,221],"cavity":[8,100,113,198,224],"in":[9,21,27,30,62,101,115,202,205,207,255],"water":[10,28,64,203,256,277],"versus":[11],"organic":[12],"solvents":[13],"is":[14,119,136,192,268],"believed":[15],"to":[16,37,53,195,287,289],"play":[17],"an":[18,180,271],"important":[19],"role":[20],"making":[22],"apolar":[23],"solutes":[24],"less":[25],"soluble":[26],"than":[29,204,261],"these":[31],"solvents,":[32],"property":[34],"commonly":[35],"referred":[36],"as":[38],"hydrophobic":[40],"effect.":[41],"In":[42,107,217,237],"this":[43,133,239],"study,":[44],"two":[45,117,234,285],"methods":[46],"are":[47,293],"applied,":[48],"using":[49],"molecular":[50,200],"dynamics":[51],"simulations,":[52],"compute":[54],"free":[56,72,110,134,229,252],"energy":[57,73,111,135,230,253],"spherical":[60],"cavities":[61,151],"and":[65,156],"hexane":[66],"liquids.":[67,106],"One,":[68],"based":[69,212],"on":[70,87,213],"perturbation":[74,147,187,264],"approach,":[75],"involves":[76],"gradually":[77],"growing":[78],"into":[79],"liquid":[81],"soft":[83,150],"cavity,":[84],"by":[85,121,138,270],"turning":[86],"repulsive":[89],"potential.":[90],"other":[92],"computes":[93],"likelihood":[95],"finding":[97],"natural":[99],"configurational":[102],"data":[103],"neat":[105],"addition,":[108],"formation":[114],"liquids":[118],"evaluated":[120],"scale":[123],"particle":[124],"theory.":[125],"Using":[126],"all":[127],"three":[128],"approaches,":[129],"we":[130,219],"investigate":[131],"how":[132],"influenced":[137],"different":[140],"descriptions":[141],"cavity\u2212solvent":[144],"system:":[145],"method":[148,260],"considers":[149],"whereas":[152],"statistical":[154,215,259],"approach":[155,188],"scale-particle":[157,166],"theory":[158,167],"deal":[159],"with":[160,209,232,257,262],"hard":[161],"sphere":[162],"cavities.":[163,280],"Also":[164],"uses":[168],"simplified":[170],"representation":[171],"solvent":[174],"while":[175],"computational":[177],"procedures":[178],"use":[179],"atomic":[181],"description.":[182],"results":[184],"show":[189],"that":[190],"it":[191],"more":[193],"costly":[194],"accommodate":[196],"size":[201,225],"hexane,":[206,218],"agreement":[208],"previous":[210],"evaluations,":[211],"approach.":[216,265],"obtain":[220],"rather":[222],"similar":[223],"dependence":[226],"computed":[231],"simulation":[235],"methods.":[236],"principle,":[238],"should":[240],"also":[241],"be":[242],"case":[244],"for":[245],"water.":[246],"We":[247],"find,":[248],"however,":[249],"significantly":[250],"higher":[251],"values":[254],"This":[266],"result":[267,292],"confirmed":[269],"analysis":[272],"structure":[275],"around":[278],"Ways":[281],"bringing":[283],"calculations":[286],"converge":[288],"same":[291],"discussed.":[294]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":2}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2016-06-24T00:00:00"}