{"id":"https://openalex.org/W4295166155","doi":"https://doi.org/10.1016/j.molliq.2022.120321","title":"The role of the excluded volume in the molecular dynamics for molecular systems revealed by the direct computational approach","display_name":"The role of the excluded volume in the molecular dynamics for molecular systems revealed by the direct computational approach","publication_year":2022,"publication_date":"2022-09-11","ids":{"openalex":"https://openalex.org/W4295166155","doi":"https://doi.org/10.1016/j.molliq.2022.120321"},"language":"en","primary_location":{"id":"doi:10.1016/j.molliq.2022.120321","doi":"https://doi.org/10.1016/j.molliq.2022.120321","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.molliq.2022.120321","pdf_url":null,"source":{"id":"https://openalex.org/S189140625","display_name":"Journal of Molecular Liquids","issn_l":"0167-7322","issn":["0167-7322","1873-3166"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","ki-jl-1","norway-1","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Molecular Liquids","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1016/j.molliq.2022.120321","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5073170673","display_name":"F. Ka\u015bkosz","orcid":"https://orcid.org/0000-0001-7019-3811","observed_orcids":["https://orcid.org/0000-0001-7019-3811"]},"institutions":[{"id":"https://openalex.org/I864159182","display_name":"University of Silesia in Katowice","ror":"https://ror.org/0104rcc94","country_code":"PL","type":"education","lineage":["https://openalex.org/I864159182"]}],"countries":["PL"],"is_corresponding":true,"raw_author_name":"F. Ka\u015bkosz","raw_affiliation_strings":["Silesian Center for Education and Interdisciplinary Research SMCEBI, 75 Pu\u0142ku Piechoty 1a, 41-500 Chorz\u00f3w, Poland","University of Silesia in Katowice, Institute of Physics, 75 Pu\u0142ku Piechoty 1, 41-500 Chorz\u00f3w, Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Silesian Center for Education and Interdisciplinary Research SMCEBI, 75 Pu\u0142ku Piechoty 1a, 41-500 Chorz\u00f3w, Poland","institution_ids":[]},{"raw_affiliation_string":"University of Silesia in Katowice, Institute of Physics, 75 Pu\u0142ku Piechoty 1, 41-500 Chorz\u00f3w, Poland","institution_ids":["https://openalex.org/I864159182"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056406831","display_name":"Kajetan Koperwas","orcid":"https://orcid.org/0000-0003-2359-5783","observed_orcids":["https://orcid.org/0000-0003-2359-5783"]},"institutions":[{"id":"https://openalex.org/I864159182","display_name":"University of Silesia in Katowice","ror":"https://ror.org/0104rcc94","country_code":"PL","type":"education","lineage":["https://openalex.org/I864159182"]}],"countries":["PL"],"is_corresponding":true,"raw_author_name":"K. Koperwas","raw_affiliation_strings":["Silesian Center for Education and Interdisciplinary Research SMCEBI, 75 Pu\u0142ku Piechoty 1a, 41-500 Chorz\u00f3w, Poland","University of Silesia in Katowice, Institute of Physics, 75 Pu\u0142ku Piechoty 1, 41-500 Chorz\u00f3w, Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Silesian Center for Education and Interdisciplinary Research SMCEBI, 75 Pu\u0142ku Piechoty 1a, 41-500 Chorz\u00f3w, Poland","institution_ids":[]},{"raw_affiliation_string":"University of Silesia in Katowice, Institute of Physics, 75 Pu\u0142ku Piechoty 1, 41-500 Chorz\u00f3w, Poland","institution_ids":["https://openalex.org/I864159182"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5039791408","display_name":"Marian Paluch","orcid":"https://orcid.org/0000-0002-7280-8557","observed_orcids":["https://orcid.org/0000-0002-7280-8557"]},"institutions":[{"id":"https://openalex.org/I864159182","display_name":"University of Silesia in Katowice","ror":"https://ror.org/0104rcc94","country_code":"PL","type":"education","lineage":["https://openalex.org/I864159182"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"M. Paluch","raw_affiliation_strings":["Silesian Center for Education and Interdisciplinary Research SMCEBI, 75 Pu\u0142ku Piechoty 1a, 41-500 Chorz\u00f3w, Poland","University of Silesia in Katowice, Institute of Physics, 75 Pu\u0142ku Piechoty 1, 41-500 Chorz\u00f3w, Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Silesian Center for Education and Interdisciplinary Research SMCEBI, 75 Pu\u0142ku Piechoty 1a, 41-500 Chorz\u00f3w, Poland","institution_ids":[]},{"raw_affiliation_string":"University of Silesia in Katowice, Institute of Physics, 75 Pu\u0142ku Piechoty 1, 41-500 Chorz\u00f3w, Poland","institution_ids":["https://openalex.org/I864159182"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5056406831","https://openalex.org/A5073170673"],"corresponding_institution_ids":["https://openalex.org/I864159182"],"apc_list":{"value":3560,"currency":"USD","value_usd":3560},"apc_paid":{"value":3560,"currency":"USD","value_usd":3560},"fwci":0.3965,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":{"value":0.44587174,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"366","issue":null,"first_page":"120321","last_page":"120321"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10474","display_name":"Material Dynamics and Properties","score":0.9369999766349792,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10474","display_name":"Material Dynamics and Properties","score":0.9369999766349792,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.054999999701976776,"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/T10591","display_name":"Theoretical and Computational Physics","score":0.002199999988079071,"subfield":{"id":"https://openalex.org/subfields/3104","display_name":"Condensed Matter Physics"},"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/excluded-volume","display_name":"excluded volume","score":0.9990000128746033},{"id":"https://openalex.org/keywords/free-volume","display_name":"free volume","score":0.9869999885559082},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"molecular dynamics","score":0.4090000092983246},{"id":"https://openalex.org/keywords/liquid-dynamics","display_name":"liquid dynamics","score":0.4880000054836273}],"concepts":[{"id":"https://openalex.org/C20556612","wikidata":"https://www.wikidata.org/wiki/Q4469374","display_name":"Volume (thermodynamics)","level":2,"score":0.7990559339523315},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.665669322013855},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.5994665622711182},{"id":"https://openalex.org/C16309883","wikidata":"https://www.wikidata.org/wiki/Q5419669","display_name":"Excluded volume","level":3,"score":0.4945208728313446},{"id":"https://openalex.org/C145912823","wikidata":"https://www.wikidata.org/wiki/Q113558","display_name":"Dynamics (music)","level":2,"score":0.46262121200561523},{"id":"https://openalex.org/C198352243","wikidata":"https://www.wikidata.org/wiki/Q37105","display_name":"Line (geometry)","level":2,"score":0.4415709376335144},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3327057957649231},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.3174000382423401},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3019167184829712},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.28975778818130493},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2662201523780823},{"id":"https://openalex.org/C46141821","wikidata":"https://www.wikidata.org/wiki/Q209402","display_name":"Nuclear magnetic resonance","level":1,"score":0.1471695601940155},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.07534611225128174},{"id":"https://openalex.org/C24890656","wikidata":"https://www.wikidata.org/wiki/Q82811","display_name":"Acoustics","level":1,"score":0.0},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/j.molliq.2022.120321","doi":"https://doi.org/10.1016/j.molliq.2022.120321","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.molliq.2022.120321","pdf_url":null,"source":{"id":"https://openalex.org/S189140625","display_name":"Journal of Molecular Liquids","issn_l":"0167-7322","issn":["0167-7322","1873-3166"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","ki-jl-1","norway-1","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Molecular Liquids","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.1016/j.molliq.2022.120321","doi":"https://doi.org/10.1016/j.molliq.2022.120321","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.molliq.2022.120321","pdf_url":null,"source":{"id":"https://openalex.org/S189140625","display_name":"Journal of Molecular Liquids","issn_l":"0167-7322","issn":["0167-7322","1873-3166"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","ki-jl-1","norway-1","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Molecular Liquids","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320322511","display_name":"Narodowe Centrum Nauki","ror":"https://ror.org/03ha2q922"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":74,"referenced_works":["https://openalex.org/W1552943723","https://openalex.org/W1843684010","https://openalex.org/W1966078827","https://openalex.org/W1967303178","https://openalex.org/W1972758026","https://openalex.org/W1981021420","https://openalex.org/W1984046813","https://openalex.org/W1986911870","https://openalex.org/W1988460807","https://openalex.org/W1991794210","https://openalex.org/W1994042198","https://openalex.org/W1996016803","https://openalex.org/W2000574747","https://openalex.org/W2002755387","https://openalex.org/W2003736274","https://openalex.org/W2007421260","https://openalex.org/W2008426843","https://openalex.org/W2012834186","https://openalex.org/W2017196167","https://openalex.org/W2018249864","https://openalex.org/W2018780422","https://openalex.org/W2020048313","https://openalex.org/W2024267580","https://openalex.org/W2025778723","https://openalex.org/W2026063835","https://openalex.org/W2029108035","https://openalex.org/W2030841140","https://openalex.org/W2031074959","https://openalex.org/W2033228373","https://openalex.org/W2041638382","https://openalex.org/W2045763359","https://openalex.org/W2046552618","https://openalex.org/W2047150613","https://openalex.org/W2051381895","https://openalex.org/W2052806914","https://openalex.org/W2070447765","https://openalex.org/W2072671962","https://openalex.org/W2073957965","https://openalex.org/W2074643521","https://openalex.org/W2076809569","https://openalex.org/W2077067709","https://openalex.org/W2078228906","https://openalex.org/W2081516469","https://openalex.org/W2083004285","https://openalex.org/W2086216536","https://openalex.org/W2086442439","https://openalex.org/W2089911526","https://openalex.org/W2091646177","https://openalex.org/W2098661654","https://openalex.org/W2123011233","https://openalex.org/W2138305674","https://openalex.org/W2156124559","https://openalex.org/W2156370397","https://openalex.org/W2163560623","https://openalex.org/W2222389339","https://openalex.org/W2261958504","https://openalex.org/W2313255130","https://openalex.org/W2315338838","https://openalex.org/W2328242322","https://openalex.org/W2408703191","https://openalex.org/W2462340114","https://openalex.org/W2509559369","https://openalex.org/W2609233769","https://openalex.org/W2614247794","https://openalex.org/W2769859164","https://openalex.org/W2800311689","https://openalex.org/W2805206147","https://openalex.org/W2902074020","https://openalex.org/W2915432705","https://openalex.org/W3000730632","https://openalex.org/W3003565172","https://openalex.org/W3015571929","https://openalex.org/W3111543130","https://openalex.org/W3212026083"],"related_works":["https://openalex.org/W2063087482","https://openalex.org/W2043446044","https://openalex.org/W1986748757","https://openalex.org/W1999763954","https://openalex.org/W2062435061","https://openalex.org/W2128941708","https://openalex.org/W1997175815","https://openalex.org/W2068404907","https://openalex.org/W2041251096","https://openalex.org/W2082534900"],"abstract_inverted_index":{"\u2022":[0,11,27],"Excluded":[1,28],"volume":[2,31,98,135],"estimated":[3],"using":[4],"minimal":[5],"distances":[6],"as":[7,33],"a":[8,34,83,137],"state-dependent":[9,138],"parameter.":[10,139],"Values":[12],"of":[13,48,61,89,95,147,154],"the":[14,23,37,46,50,55,58,62,73,78,87,90,96,119,129,133,144,148,152,155,158,174],"excluded":[15,79,97,134,156],"volumes":[16,52,160],"significantly":[17],"smaller":[18],"than":[19,108],"those":[20,109],"determined":[21,161],"by":[22,100,111,162],"typical":[24,130],"theoretical":[25,131],"models.":[26],"to":[29,104,128,157],"free":[30,51,91,159],"ratio":[32,153],"constant":[35],"at":[36],"isomorphic":[38],"conditions.":[39],"In":[40],"this":[41],"paper,":[42],"we":[43,70],"directly":[44],"verify":[45],"methods":[47,117],"determining":[49],"proposed":[53,116],"in":[54,72,118,126,171],"literature.":[56,120],"Using":[57],"computer":[59],"simulations":[60],"molecular":[63],"dynamics":[64],"for":[65,86],"two":[66],"quasi-real":[67],"model":[68],"systems":[69,149],"estimate,":[71],"possibly":[74],"most":[75],"direct":[76],"way,":[77],"volume,":[80],"which":[81,169],"is":[82,136,170],"quantity":[84],"crucial":[85],"calculation":[88],"volume.":[92],"The":[93],"values":[94],"obtained":[99],"us":[101],"turn":[102],"out":[103],"be":[105],"much":[106],"lower":[107],"calculated":[110],"routinely":[112],"used":[113],"and":[114],"recently":[115],"Moreover,":[121],"our":[122,163],"results":[123],"suggest":[124],"that,":[125],"contrast":[127],"models,":[132],"We":[140],"also":[141],"show":[142],"that":[143],"dynamic":[145],"properties":[146],"plotted":[150],"versus":[151],"approach":[164],"collapsed":[165],"onto":[166],"one":[167],"curve,":[168],"line":[172],"with":[173],"isomorphs":[175],"theory.":[176]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":2}],"updated_date":"2026-10-16T09:59:22.235173","created_date":"2022-09-11T00:00:00"}