{"id":"https://openalex.org/W4386972677","doi":"https://doi.org/10.1039/d3cp02741d","title":"Impact of hydrophobicity on local solvation structures and its connection with the global solubilization thermodynamics of amphiphilic molecules","display_name":"Impact of hydrophobicity on local solvation structures and its connection with the global solubilization thermodynamics of amphiphilic molecules","publication_year":2023,"publication_date":"2023-01-01","ids":{"openalex":"https://openalex.org/W4386972677","doi":"https://doi.org/10.1039/d3cp02741d","pmid":"https://pubmed.ncbi.nlm.nih.gov/37789695"},"language":"en","primary_location":{"id":"doi:10.1039/d3cp02741d","doi":"https://doi.org/10.1039/d3cp02741d","is_oa":false,"landing_page_url":"https://doi.org/10.1039/d3cp02741d","pdf_url":null,"source":{"id":"https://openalex.org/S181332294","display_name":"Physical Chemistry Chemical Physics","issn_l":"1463-9076","issn":["1463-9076","1463-9084"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-3","ki-jl-1","medline","norway-2","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Chemistry Chemical Physics","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/A5046758532","display_name":"Bibhab Bandhu Majumdar","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I77430839","display_name":"S.N. Bose National Centre for Basic Sciences","ror":"https://ror.org/00kz6qq24","country_code":"IN","type":"facility","lineage":["https://openalex.org/I77430839"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Bibhab Bandhu Majumdar","raw_affiliation_strings":["Department of Chemical and Biological Sciences, S. N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata 700106, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical and Biological Sciences, S. N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata 700106, India","institution_ids":["https://openalex.org/I77430839"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012379812","display_name":"Partha Pyne","orcid":"https://orcid.org/0000-0002-9352-4510","observed_orcids":["https://orcid.org/0000-0002-9352-4510"]},"institutions":[{"id":"https://openalex.org/I77430839","display_name":"S.N. Bose National Centre for Basic Sciences","ror":"https://ror.org/00kz6qq24","country_code":"IN","type":"facility","lineage":["https://openalex.org/I77430839"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Partha Pyne","raw_affiliation_strings":["Department of Chemical and Biological Sciences, S. N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata 700106, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical and Biological Sciences, S. N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata 700106, India","institution_ids":["https://openalex.org/I77430839"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042344187","display_name":"Rajib Kumar Mitra","orcid":"https://orcid.org/0000-0001-9159-0517","observed_orcids":["https://orcid.org/0000-0001-9159-0517"]},"institutions":[{"id":"https://openalex.org/I77430839","display_name":"S.N. Bose National Centre for Basic Sciences","ror":"https://ror.org/00kz6qq24","country_code":"IN","type":"facility","lineage":["https://openalex.org/I77430839"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Rajib Kumar Mitra","raw_affiliation_strings":["Department of Chemical and Biological Sciences, S. N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata 700106, India"],"raw_orcid":"https://orcid.org/0000-0001-9159-0517","affiliations":[{"raw_affiliation_string":"Department of Chemical and Biological Sciences, S. N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata 700106, India","institution_ids":["https://openalex.org/I77430839"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5091497613","display_name":"Debasish Das Mahanta","orcid":"https://orcid.org/0000-0002-6226-9545","observed_orcids":["https://orcid.org/0000-0002-6226-9545"]},"institutions":[{"id":"https://openalex.org/I86519309","display_name":"The University of Texas at Austin","ror":"https://ror.org/00hj54h04","country_code":"US","type":"education","lineage":["https://openalex.org/I86519309"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Debasish Das Mahanta","raw_affiliation_strings":["Department of Chemistry, The University of Texas at Austin, 105 E 24th 4 Street, Austin, TX 78712, USA"],"raw_orcid":"https://orcid.org/0000-0002-6226-9545","affiliations":[{"raw_affiliation_string":"Department of Chemistry, The University of Texas at Austin, 105 E 24th 4 Street, Austin, TX 78712, USA","institution_ids":["https://openalex.org/I86519309"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5042344187","https://openalex.org/A5091497613"],"corresponding_institution_ids":["https://openalex.org/I77430839","https://openalex.org/I86519309"],"apc_list":null,"apc_paid":null,"fwci":0.5278,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.54766697,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":97},"biblio":{"volume":"25","issue":"40","first_page":"27161","last_page":"27169"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9409000277519226,"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"}},"topics":[{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9409000277519226,"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"}},{"id":"https://openalex.org/T10962","display_name":"Thermodynamic properties of mixtures","score":0.01209999993443489,"subfield":{"id":"https://openalex.org/subfields/1507","display_name":"Fluid Flow and Transfer Processes"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.007300000172108412,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/hydrophobicity","display_name":"hydrophobicity","score":0.8960000276565552},{"id":"https://openalex.org/keywords/amphiphilic-molecules","display_name":"amphiphilic molecules","score":0.890999972820282},{"id":"https://openalex.org/keywords/trifluoroethanol","display_name":"trifluoroethanol","score":0.9039999842643738},{"id":"https://openalex.org/keywords/ethanol","display_name":"ethanol","score":0.9909999966621399},{"id":"https://openalex.org/keywords/hydrogen-bonding","display_name":"hydrogen bonding","score":0.593999981880188},{"id":"https://openalex.org/keywords/solute-solvent-interactions","display_name":"solute-solvent interactions","score":0.9290000200271606},{"id":"https://openalex.org/keywords/terahertz-spectroscopy","display_name":"terahertz spectroscopy","score":0.7960000038146973},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.5329999923706055}],"concepts":[{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.9450143575668335},{"id":"https://openalex.org/C67407626","wikidata":"https://www.wikidata.org/wiki/Q5723218","display_name":"Amphiphile","level":4,"score":0.740019679069519},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7322073578834534},{"id":"https://openalex.org/C3288061","wikidata":"https://www.wikidata.org/wiki/Q161064","display_name":"Enthalpy","level":2,"score":0.6334872841835022},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.588172972202301},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.5401495695114136},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.5181090235710144},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.4934064447879791},{"id":"https://openalex.org/C2780471494","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent","level":2,"score":0.46575409173965454},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.44529396295547485},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3751843273639679},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.30848050117492676},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.2232947051525116},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.06577640771865845},{"id":"https://openalex.org/C15920480","wikidata":"https://www.wikidata.org/wiki/Q421281","display_name":"Copolymer","level":3,"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":2,"locations":[{"id":"doi:10.1039/d3cp02741d","doi":"https://doi.org/10.1039/d3cp02741d","is_oa":false,"landing_page_url":"https://doi.org/10.1039/d3cp02741d","pdf_url":null,"source":{"id":"https://openalex.org/S181332294","display_name":"Physical Chemistry Chemical Physics","issn_l":"1463-9076","issn":["1463-9076","1463-9084"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-3","ki-jl-1","medline","norway-2","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Chemistry Chemical Physics","raw_type":"journal-article"},{"id":"pmid:37789695","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37789695","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":"Physical chemistry chemical physics : PCCP","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":43,"referenced_works":["https://openalex.org/W792356456","https://openalex.org/W1832677799","https://openalex.org/W1965639359","https://openalex.org/W1969042667","https://openalex.org/W1992387685","https://openalex.org/W2003003096","https://openalex.org/W2005420127","https://openalex.org/W2015517515","https://openalex.org/W2019984259","https://openalex.org/W2020194576","https://openalex.org/W2026223990","https://openalex.org/W2047640646","https://openalex.org/W2055046127","https://openalex.org/W2060079863","https://openalex.org/W2071117176","https://openalex.org/W2073475505","https://openalex.org/W2085939420","https://openalex.org/W2111989400","https://openalex.org/W2116087305","https://openalex.org/W2131168060","https://openalex.org/W2131754023","https://openalex.org/W2133702922","https://openalex.org/W2328946728","https://openalex.org/W2535546998","https://openalex.org/W2594322202","https://openalex.org/W2611120937","https://openalex.org/W2739031657","https://openalex.org/W2795514838","https://openalex.org/W2951505686","https://openalex.org/W2972551796","https://openalex.org/W2979693663","https://openalex.org/W3012169976","https://openalex.org/W3013021718","https://openalex.org/W3032749369","https://openalex.org/W3035579699","https://openalex.org/W3166725674","https://openalex.org/W3182936202","https://openalex.org/W3206774423","https://openalex.org/W4206484549","https://openalex.org/W4225271800","https://openalex.org/W4298149739","https://openalex.org/W4367838013","https://openalex.org/W4380986760"],"related_works":["https://openalex.org/W7202188589","https://openalex.org/W2027223070","https://openalex.org/W2084986679","https://openalex.org/W2085231410","https://openalex.org/W7138863722","https://openalex.org/W2081467244","https://openalex.org/W2299020887","https://openalex.org/W2091304341","https://openalex.org/W3084503204","https://openalex.org/W2087344674"],"abstract_inverted_index":{"The":[0],"relationship":[1],"between":[2,109],"the":[3,12,28,41,56,59,69,96,110,125,137,143,152,180],"local":[4,32,70,126],"solvation":[5,33,43,71,127,162],"structures":[6,34,128],"and":[7,21,62,81,104,119,169],"global":[8],"thermodynamics,":[9],"specifically":[10],"in":[11,165],"case":[13],"of":[14,58,64,99,167],"amphiphilic":[15,65,192],"molecules,":[16],"is":[17,22,92],"a":[18,37,107,160],"complex":[19],"phenomenon":[20],"not":[23,177],"yet":[24],"fully":[25],"understood.":[26],"With":[27],"prior":[29],"knowledge":[30],"that":[31,149,173],"can":[35,186],"impose":[36],"significant":[38],"impact":[39,57],"on":[40,68],"overall":[42],"process,":[44],"we":[45,135],"here":[46,184],"combine":[47],"THz":[48,116],"spectroscopic":[49,117],"analysis":[50],"with":[51,124,142],"MD":[52,132],"simulations":[53],"to":[54,94,105,179,190],"investigate":[55],"altered":[60],"hydrophobicity":[61],"polarity":[63],"solute":[66],"molecules":[67],"configurations.":[72],"We":[73,147,171],"use":[74],"two":[75],"water":[76,156],"soluble":[77],"alcohols:":[78],"ethanol":[79],"(EtOH)":[80],"its":[82],"fluorinated":[83],"counterpart,":[84],"2,2,2-trifluoroethanol":[85],"(TFE),":[86],"as":[87],"model":[88],"solutes.":[89],"Our":[90],"study":[91],"aimed":[93],"determine":[95],"relative":[97],"abundance":[98],"different":[100],"hydrogen":[101],"bonded":[102],"conformers":[103],"establish":[106],"correlation":[108],"spectral":[111],"signatures":[112],"(as":[113,129],"obtained":[114,130],"from":[115,131],"measurements)":[118],"microscopic":[120],"solute-solvent":[121],"interactions":[122],"associated":[123,141],"simulations).":[133],"Finally,":[134],"estimate":[136],"possible":[138],"energetic":[139],"parameters":[140],"alcohol":[144],"solubilization":[145],"process.":[146],"found":[148],"while":[150],"both":[151],"alcohols":[153],"are":[154,176],"completely":[155],"soluble,":[157],"they":[158],"receive":[159],"contrasting":[161],"energy":[163],"share":[164],"terms":[166],"entropy":[168],"enthalpy.":[170],"understand":[172],"these":[174],"findings":[175],"limited":[178],"specific":[181],"system":[182],"studied":[183],"but":[185],"be":[187],"broadly":[188],"extrapolated":[189],"other":[191],"aqueous":[193],"solutions.":[194]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2023-09-23T00:00:00"}