{"id":"https://openalex.org/W1982431948","doi":"https://doi.org/10.1039/ft9959102541","title":"Molecular dynamics study of polyethylene chain folding: the effects of chain length and the torsional barrier","display_name":"Molecular dynamics study of polyethylene chain folding: the effects of chain length and the torsional barrier","publication_year":1995,"publication_date":"1995-01-01","ids":{"openalex":"https://openalex.org/W1982431948","doi":"https://doi.org/10.1039/ft9959102541","mag":"1982431948"},"language":"en","primary_location":{"id":"doi:10.1039/ft9959102541","doi":"https://doi.org/10.1039/ft9959102541","is_oa":false,"landing_page_url":"https://doi.org/10.1039/ft9959102541","pdf_url":null,"source":{"id":"https://openalex.org/S10145039","display_name":"Journal of the Chemical Society Faraday Transactions","issn_l":"0956-5000","issn":["0956-5000","1364-5455"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":["norway-1"],"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":"Journal of the Chemical Society, Faraday Transactions","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"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/A5049222250","display_name":"Pudupadi R. Sundararajan","orcid":"https://orcid.org/0000-0003-3937-191X","observed_orcids":["https://orcid.org/0000-0003-3937-191X"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"P. R. Sundararajan","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5089431312","display_name":"Tom A. Kavassalis","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"T. A. Kavassalis","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":4.0861,"has_fulltext":false,"cited_by_count":83,"citation_normalized_percentile":{"value":0.93276606,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"91","issue":"16","first_page":"2541","last_page":"2541"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10389","display_name":"Polymer crystallization and properties","score":0.9003999829292297,"subfield":{"id":"https://openalex.org/subfields/2507","display_name":"Polymers and Plastics"},"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/T10389","display_name":"Polymer crystallization and properties","score":0.9003999829292297,"subfield":{"id":"https://openalex.org/subfields/2507","display_name":"Polymers and Plastics"},"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":0.05339999869465828,"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/T11471","display_name":"Block Copolymer Self-Assembly","score":0.013700000010430813,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/polyethylene","display_name":"polyethylene","score":0.8830000162124634},{"id":"https://openalex.org/keywords/chain-folding","display_name":"chain folding","score":0.8299999833106995},{"id":"https://openalex.org/keywords/chain-length","display_name":"chain length","score":0.6949999928474426},{"id":"https://openalex.org/keywords/rotational-barriers","display_name":"rotational barriers","score":0.9950000047683716},{"id":"https://openalex.org/keywords/van-der-waals-energy","display_name":"van der Waals energy","score":0.6980000138282776},{"id":"https://openalex.org/keywords/united-atom-model","display_name":"united atom model","score":0.8080000281333923},{"id":"https://openalex.org/keywords/polymer-crystallization","display_name":"polymer crystallization","score":0.4650000035762787}],"concepts":[{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.7668110728263855},{"id":"https://openalex.org/C77851909","wikidata":"https://www.wikidata.org/wiki/Q6481705","display_name":"Lamellar structure","level":2,"score":0.6966925859451294},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6568072438240051},{"id":"https://openalex.org/C75079739","wikidata":"https://www.wikidata.org/wiki/Q1571801","display_name":"Intramolecular force","level":2,"score":0.6240243911743164},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.5433328151702881},{"id":"https://openalex.org/C77461463","wikidata":"https://www.wikidata.org/wiki/Q7827201","display_name":"Torsion (gastropod)","level":2,"score":0.5228508114814758},{"id":"https://openalex.org/C2779751980","wikidata":"https://www.wikidata.org/wiki/Q143429","display_name":"Polyethylene","level":2,"score":0.5099362134933472},{"id":"https://openalex.org/C89025888","wikidata":"https://www.wikidata.org/wiki/Q911907","display_name":"Dihedral angle","level":4,"score":0.5049574971199036},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.49168187379837036},{"id":"https://openalex.org/C2776545253","wikidata":"https://www.wikidata.org/wiki/Q5464292","display_name":"Folding (DSP implementation)","level":2,"score":0.47819092869758606},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.472239226102829},{"id":"https://openalex.org/C199185054","wikidata":"https://www.wikidata.org/wiki/Q552299","display_name":"Chain (unit)","level":2,"score":0.44950804114341736},{"id":"https://openalex.org/C2908647359","wikidata":"https://www.wikidata.org/wiki/Q2625603","display_name":"Population","level":2,"score":0.4479222595691681},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.4104195535182953},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.32648909091949463},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3077150583267212},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.23370787501335144},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.22039473056793213},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.15392115712165833},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.1360432207584381},{"id":"https://openalex.org/C144024400","wikidata":"https://www.wikidata.org/wiki/Q21201","display_name":"Sociology","level":0,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C119599485","wikidata":"https://www.wikidata.org/wiki/Q43035","display_name":"Electrical engineering","level":1,"score":0.0},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0},{"id":"https://openalex.org/C1276947","wikidata":"https://www.wikidata.org/wiki/Q333","display_name":"Astronomy","level":1,"score":0.0},{"id":"https://openalex.org/C149923435","wikidata":"https://www.wikidata.org/wiki/Q37732","display_name":"Demography","level":1,"score":0.0},{"id":"https://openalex.org/C141071460","wikidata":"https://www.wikidata.org/wiki/Q40821","display_name":"Surgery","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1039/ft9959102541","doi":"https://doi.org/10.1039/ft9959102541","is_oa":false,"landing_page_url":"https://doi.org/10.1039/ft9959102541","pdf_url":null,"source":{"id":"https://openalex.org/S10145039","display_name":"Journal of the Chemical Society Faraday Transactions","issn_l":"0956-5000","issn":["0956-5000","1364-5455"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":["norway-1"],"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":"Journal of the Chemical Society, Faraday Transactions","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":26,"referenced_works":["https://openalex.org/W1967451421","https://openalex.org/W1969694761","https://openalex.org/W1973024580","https://openalex.org/W1979307602","https://openalex.org/W1980897383","https://openalex.org/W1989586924","https://openalex.org/W1991794210","https://openalex.org/W1992502640","https://openalex.org/W2017016676","https://openalex.org/W2022114287","https://openalex.org/W2025222159","https://openalex.org/W2026137371","https://openalex.org/W2048501207","https://openalex.org/W2049606731","https://openalex.org/W2050378800","https://openalex.org/W2068074603","https://openalex.org/W2069814651","https://openalex.org/W2079385110","https://openalex.org/W2079992456","https://openalex.org/W2080627516","https://openalex.org/W2085024342","https://openalex.org/W2085822586","https://openalex.org/W2089831067","https://openalex.org/W2090791368","https://openalex.org/W2320364935","https://openalex.org/W3084090832"],"related_works":["https://openalex.org/W3196771494","https://openalex.org/W2349344812","https://openalex.org/W2916521475","https://openalex.org/W7097510535","https://openalex.org/W4406805898","https://openalex.org/W2059656315","https://openalex.org/W2149400515","https://openalex.org/W1990648807","https://openalex.org/W2116595891","https://openalex.org/W3025098594"],"abstract_inverted_index":{"We":[0,19,183],"report":[1],"on":[2],"molecular":[3],"dynamics":[4],"simulations":[5,198],"for":[6,29,122],"model":[7],"polyethylene":[8],"chains,":[9],"varying":[10],"in":[11,54,76,101,177,196],"length":[12,26],"from":[13,163,181],"30":[14],"to":[15,71,84,97,104,134,148,154,166,172],"1000":[16],"CH2":[17,50],"units.":[18],"found":[20],"that":[21,40,185],"a":[22,111,116],"certain":[23],"minimum":[24],"chain":[25],"is":[27,53],"required":[28],"the":[30,44,57,74,77,85,89,99,125,130,145,156,164,178],"formation":[31],"of":[32,60,110,118,158],"stable":[33,69],"folded-chain":[34],"lamellae.":[35],"The":[36],"present":[37],"calculations":[38],"show":[39],"this":[41,186],"occurs":[42],"when":[43],"chains":[45],"have":[46],"more":[47],"than":[48,141],"150":[49],"units,":[51],"which":[52,137,160,175],"agreement":[55],"with":[56,115,129,199],"experimental":[58,142],"observations":[59],"Keller":[61],"et":[62],"al.":[63],"and":[64,66,106,168,193],"Lee":[65],"Wegner.":[67],"For":[68],"folds":[70],"be":[72,94],"formed,":[73],"decrease":[75],"intramolecular":[78],"van":[79],"der":[80],"Waals":[81],"energy,":[82],"due":[83,103],"attractive":[86],"interaction":[87],"between":[88],"segments":[90],"upon":[91],"folding,":[92],"should":[93],"large":[95],"enough":[96],"overcome":[98],"increase":[100],"energy":[102,113],"torsion-angle":[105],"bond-angle":[107],"deformations.":[108],"Use":[109],"\u2018soft\u2019":[112],"profile":[114],"barrier":[117,147,189],"2":[119],"kcal":[120,150],"mol\u20131":[121],"torsions":[123],"around":[124],"skeletal":[126],"bonds,":[127],"together":[128],"united-atom":[131],"approximation,":[132],"leads":[133,171],"lamellar":[135,173],"dimensions":[136,174],"are":[138,176],"significantly":[139],"smaller":[140],"values.":[143],"Increasing":[144],"torsional":[146,188],"6":[149],"mol\u20131,":[151],"so":[152],"as":[153],"reduce":[155],"population":[157],"bonds":[159],"exercise":[161],"transitions":[162],"trans":[165],"gauche":[167],"non-staggered":[169],"conformations,":[170],"range":[179],"obtained":[180],"experiments.":[182],"speculate":[184],"\u2018hard\u2019":[187],"essentially":[190],"mimics":[191],"solvent":[192],"interchain":[194],"interactions":[195],"these":[197],"single":[200],"chains.":[201]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2024,"cited_by_count":2},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":2},{"year":2019,"cited_by_count":5},{"year":2018,"cited_by_count":6},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":5}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}