{"id":"https://openalex.org/W2467721202","doi":"https://doi.org/10.1021/acs.jpcb.5b05401","title":"Molecular Dynamics Simulation of Na + \u2013Cl \u2013 Ion-Pair in Water\u2013Methanol Mixtures under Supercritical and Ambient Conditions","display_name":"Molecular Dynamics Simulation of Na + \u2013Cl \u2013 Ion-Pair in Water\u2013Methanol Mixtures under Supercritical and Ambient Conditions","publication_year":2015,"publication_date":"2015-11-19","ids":{"openalex":"https://openalex.org/W2467721202","doi":"https://doi.org/10.1021/acs.jpcb.5b05401","mag":"2467721202","pmid":"https://pubmed.ncbi.nlm.nih.gov/26581112"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jpcb.5b05401","doi":"https://doi.org/10.1021/acs.jpcb.5b05401","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jpcb.5b05401","pdf_url":null,"source":{"id":"https://openalex.org/S185621672","display_name":"The Journal of Physical Chemistry B","issn_l":"1520-5207","issn":["1520-5207","1520-6106"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-140","russia-white-list-2","vabb-shw"],"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 B","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5017900629","display_name":"Sonanki Keshri","orcid":"https://orcid.org/0000-0002-6730-2981","observed_orcids":["https://orcid.org/0000-0002-6730-2981"]},"institutions":[{"id":"https://openalex.org/I162827531","display_name":"Indian Institute of Technology Bombay","ror":"https://ror.org/02qyf5152","country_code":"IN","type":"education","lineage":["https://openalex.org/I162827531"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Sonanki Keshri","raw_affiliation_strings":["Department\rof Chemistry, Indian Institute of Technology, Bombay, Powai, Mumbai, 400076, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Chemistry, Indian Institute of Technology, Bombay, Powai, Mumbai, 400076, India","institution_ids":["https://openalex.org/I162827531"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5044137416","display_name":"Atanu Sarkar","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I162827531","display_name":"Indian Institute of Technology Bombay","ror":"https://ror.org/02qyf5152","country_code":"IN","type":"education","lineage":["https://openalex.org/I162827531"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Atanu Sarkar","raw_affiliation_strings":["Department\rof Chemistry, Indian Institute of Technology, Bombay, Powai, Mumbai, 400076, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Chemistry, Indian Institute of Technology, Bombay, Powai, Mumbai, 400076, India","institution_ids":["https://openalex.org/I162827531"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5000990513","display_name":"B. L. Tembe","orcid":"https://orcid.org/0000-0001-6032-8567","observed_orcids":["https://orcid.org/0000-0001-6032-8567"]},"institutions":[{"id":"https://openalex.org/I162827531","display_name":"Indian Institute of Technology Bombay","ror":"https://ror.org/02qyf5152","country_code":"IN","type":"education","lineage":["https://openalex.org/I162827531"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"B. L. Tembe","raw_affiliation_strings":["Department\rof Chemistry, Indian Institute of Technology, Bombay, Powai, Mumbai, 400076, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Chemistry, Indian Institute of Technology, Bombay, Powai, Mumbai, 400076, India","institution_ids":["https://openalex.org/I162827531"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5000990513"],"corresponding_institution_ids":["https://openalex.org/I162827531"],"apc_list":null,"apc_paid":null,"fwci":0.7203,"has_fulltext":false,"cited_by_count":17,"citation_normalized_percentile":{"value":0.57859385,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":96},"biblio":{"volume":"119","issue":"50","first_page":"15471","last_page":"15484"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10402","display_name":"Phase Equilibria and Thermodynamics","score":0.37790000438690186,"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/T10402","display_name":"Phase Equilibria and Thermodynamics","score":0.37790000438690186,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.2337999939918518,"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":0.10580000281333923,"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/methanol-water-mixtures","display_name":"methanol-water mixtures","score":0.9330000281333923},{"id":"https://openalex.org/keywords/supercritical-water","display_name":"supercritical water","score":0.7990000247955322},{"id":"https://openalex.org/keywords/contact-ion-pairs","display_name":"contact ion pairs","score":0.7200000286102295},{"id":"https://openalex.org/keywords/potential-of-mean-force","display_name":"potential of mean force","score":0.8320000171661377},{"id":"https://openalex.org/keywords/preferential-solvation","display_name":"preferential solvation","score":0.8230000138282776},{"id":"https://openalex.org/keywords/radial-distribution-function","display_name":"radial distribution function","score":0.6909999847412109},{"id":"https://openalex.org/keywords/dilute-aqueous-solutions","display_name":"dilute aqueous solutions","score":0.5580000281333923}],"concepts":[{"id":"https://openalex.org/C118419359","wikidata":"https://www.wikidata.org/wiki/Q682585","display_name":"Supercritical fluid","level":2,"score":0.7712411880493164},{"id":"https://openalex.org/C2779607525","wikidata":"https://www.wikidata.org/wiki/Q14982","display_name":"Methanol","level":2,"score":0.6753067970275879},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6394942402839661},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.5477697849273682},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5033881068229675},{"id":"https://openalex.org/C177322064","wikidata":"https://www.wikidata.org/wiki/Q750955","display_name":"Radiochemistry","level":1,"score":0.3567359447479248},{"id":"https://openalex.org/C113196181","wikidata":"https://www.wikidata.org/wiki/Q485223","display_name":"Analytical Chemistry (journal)","level":2,"score":0.33656996488571167},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.19628551602363586},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.160710871219635},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.11703985929489136}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jpcb.5b05401","doi":"https://doi.org/10.1021/acs.jpcb.5b05401","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jpcb.5b05401","pdf_url":null,"source":{"id":"https://openalex.org/S185621672","display_name":"The Journal of Physical Chemistry B","issn_l":"1520-5207","issn":["1520-5207","1520-6106"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-140","russia-white-list-2","vabb-shw"],"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 B","raw_type":"journal-article"},{"id":"pmid:26581112","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/26581112","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The journal of physical chemistry. B","raw_type":"Journal Article"},{"id":"mag:2970431659","doi":null,"is_oa":false,"landing_page_url":"https://pubag.nal.usda.gov/catalog/5614152","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":null,"is_accepted":false,"is_published":false,"raw_source_name":"The Journal of Physical Chemistry","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320323448","display_name":"Indian Institute of Technology Bombay","ror":"https://ror.org/02qyf5152"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":98,"referenced_works":["https://openalex.org/W109330918","https://openalex.org/W384949000","https://openalex.org/W1618199886","https://openalex.org/W1963642453","https://openalex.org/W1964095358","https://openalex.org/W1966078827","https://openalex.org/W1971517789","https://openalex.org/W1971637445","https://openalex.org/W1973521187","https://openalex.org/W1974202767","https://openalex.org/W1976499671","https://openalex.org/W1983444506","https://openalex.org/W1984239226","https://openalex.org/W1987284749","https://openalex.org/W1988259381","https://openalex.org/W1993365398","https://openalex.org/W1993537211","https://openalex.org/W1996919868","https://openalex.org/W2001069120","https://openalex.org/W2001477640","https://openalex.org/W2002339545","https://openalex.org/W2003003096","https://openalex.org/W2003949305","https://openalex.org/W2013119177","https://openalex.org/W2015420445","https://openalex.org/W2015597101","https://openalex.org/W2017417570","https://openalex.org/W2017493899","https://openalex.org/W2018730383","https://openalex.org/W2019381799","https://openalex.org/W2021171326","https://openalex.org/W2021195744","https://openalex.org/W2023525780","https://openalex.org/W2025331051","https://openalex.org/W2027049894","https://openalex.org/W2028432360","https://openalex.org/W2029596302","https://openalex.org/W2029864727","https://openalex.org/W2034333249","https://openalex.org/W2035266068","https://openalex.org/W2036147042","https://openalex.org/W2036434743","https://openalex.org/W2037249524","https://openalex.org/W2037540578","https://openalex.org/W2043802335","https://openalex.org/W2044077964","https://openalex.org/W2044761025","https://openalex.org/W2049197145","https://openalex.org/W2051381895","https://openalex.org/W2055854016","https://openalex.org/W2057477511","https://openalex.org/W2058657879","https://openalex.org/W2063225109","https://openalex.org/W2065558977","https://openalex.org/W2065746459","https://openalex.org/W2067174909","https://openalex.org/W2070971093","https://openalex.org/W2072597305","https://openalex.org/W2072647726","https://openalex.org/W2073542260","https://openalex.org/W2073771216","https://openalex.org/W2074099769","https://openalex.org/W2075720763","https://openalex.org/W2078713337","https://openalex.org/W2080465136","https://openalex.org/W2080480706","https://openalex.org/W2080725127","https://openalex.org/W2081593222","https://openalex.org/W2081693079","https://openalex.org/W2082018233","https://openalex.org/W2082248348","https://openalex.org/W2082562808","https://openalex.org/W2083393704","https://openalex.org/W2083643394","https://openalex.org/W2084362991","https://openalex.org/W2084553967","https://openalex.org/W2085499449","https://openalex.org/W2091081444","https://openalex.org/W2093806300","https://openalex.org/W2103734924","https://openalex.org/W2106140689","https://openalex.org/W2106680580","https://openalex.org/W2107572441","https://openalex.org/W2124271587","https://openalex.org/W2134239254","https://openalex.org/W2135247502","https://openalex.org/W2135328202","https://openalex.org/W2139252063","https://openalex.org/W2143213238","https://openalex.org/W2145171899","https://openalex.org/W2156568807","https://openalex.org/W2160044674","https://openalex.org/W2200244665","https://openalex.org/W2330792516","https://openalex.org/W2489869682","https://openalex.org/W2492975200","https://openalex.org/W2950073162","https://openalex.org/W4211250518"],"related_works":["https://openalex.org/W2970431659","https://openalex.org/W2083643394","https://openalex.org/W2790764010","https://openalex.org/W2070971093","https://openalex.org/W3034168606","https://openalex.org/W2124271587","https://openalex.org/W3132822621","https://openalex.org/W2036434743","https://openalex.org/W2471023598","https://openalex.org/W3021655515"],"abstract_inverted_index":{"Constrained":[0],"molecular":[1],"dynamics":[2],"simulations":[3],"have":[4],"been":[5],"performed":[6],"to":[7,88],"investigate":[8],"the":[9,29,52,68,127,132,164],"structure":[10],"and":[11,22,58,105,144,155,168,182],"thermodynamics":[12],"of":[13,32,51,62,71,116,166],"Na(+)-Cl(-)":[14,173],"ion-pair":[15,174],"association":[16,175],"in":[17,25,55,67,78,101,176,187],"water-methanol":[18,177],"mixtures":[19,179],"under":[20,192],"supercritical":[21,59,74,193],"ambient":[23,57,188],"conditions":[24],"dilute":[26],"solutions.":[27],"From":[28,163],"computed":[30],"potentials":[31],"mean":[33],"force":[34],"(PMFs)":[35],"we":[36,82,170],"find":[37,171],"that":[38,152,172],"contact":[39],"ion":[40,53,96,118],"pairs":[41,54,119],"(CIPs)":[42],"are":[43,129,158],"more":[44],"stable":[45,93],"than":[46],"all":[47],"other":[48],"associated":[49],"states":[50],"both":[56,153,186],"conditions.":[60,194],"Stabilities":[61],"CIPs":[63],"increase":[64,66,120],"with":[65,121],"mole":[69],"fraction":[70],"methanol.":[72],"In":[73],"conditions,":[75],"major":[76],"changes":[77],"PMFs":[79],"occur":[80],"as":[81,189,191],"go":[83],"from":[84],"x(methanol)":[85,89,102,109],"=":[86,90,103],"0.00":[87,104],"0.50.":[91],"The":[92,114],"solvent":[94],"shared":[95],"pair":[97],"(SShIP)":[98],"which":[99],"occurs":[100],"0.25,":[106],"vanishes":[107],"when":[108],"is":[110,180],"0.50":[111],"or":[112],"greater.":[113],"stabilities":[115],"these":[117],"increasing":[122],"temperature.":[123],"Local":[124],"structures":[125],"around":[126],"ions":[128,157],"studied":[130],"using":[131],"radial":[133],"distribution":[134,139],"functions,":[135,140],"density":[136],"profiles,":[137],"angular":[138],"running":[141],"coordination":[142,146],"numbers":[143],"excess":[145],"numbers.":[147],"Preferential":[148],"solvation":[149],"analysis":[150],"shows":[151],"Na(+)":[154],"Cl(-)":[156],"preferentially":[159],"solvated":[160],"by":[161,184],"water.":[162],"calculation":[165],"enthalpies":[167],"entropies,":[169],"binary":[178],"endothermic":[181],"driven":[183],"entropy":[185],"well":[190]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":2},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":2},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":1}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-07-22T00:00:00"}