{"id":"https://openalex.org/W3108976231","doi":"https://doi.org/10.1021/acs.jcim.0c01156","title":"Molecular Dynamics Simulations of Photo-Induced Free Radical Polymerization","display_name":"Molecular Dynamics Simulations of Photo-Induced Free Radical Polymerization","publication_year":2020,"publication_date":"2020-12-01","ids":{"openalex":"https://openalex.org/W3108976231","doi":"https://doi.org/10.1021/acs.jcim.0c01156","mag":"3108976231","pmid":"https://pubmed.ncbi.nlm.nih.gov/33258606"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.0c01156","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c01156","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","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/A5009927143","display_name":"Haochen Xie","orcid":"https://orcid.org/0000-0003-0730-8852"},"institutions":[{"id":"https://openalex.org/I130769515","display_name":"Pennsylvania State University","ror":"https://ror.org/04p491231","country_code":"US","type":"education","lineage":["https://openalex.org/I130769515"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Haochen Xie","raw_affiliation_strings":["Department of Manufacturing and Industrial Engineering, The Pennsylvania State University, University Park, Pennsylvania 16801, United States"],"raw_orcid":"https://orcid.org/0000-0003-0730-8852","affiliations":[{"raw_affiliation_string":"Department of Manufacturing and Industrial Engineering, The Pennsylvania State University, University Park, Pennsylvania 16801, United States","institution_ids":["https://openalex.org/I130769515"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077989255","display_name":"Saurabh Basu","orcid":"https://orcid.org/0000-0003-0333-1385"},"institutions":[{"id":"https://openalex.org/I130769515","display_name":"Pennsylvania State University","ror":"https://ror.org/04p491231","country_code":"US","type":"education","lineage":["https://openalex.org/I130769515"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Saurabh Basu","raw_affiliation_strings":["Department of Manufacturing and Industrial Engineering, The Pennsylvania State University, University Park, Pennsylvania 16801, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Manufacturing and Industrial Engineering, The Pennsylvania State University, University Park, Pennsylvania 16801, United States","institution_ids":["https://openalex.org/I130769515"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5113629905","display_name":"Edward C. DeMeter","orcid":null},"institutions":[{"id":"https://openalex.org/I130769515","display_name":"Pennsylvania State University","ror":"https://ror.org/04p491231","country_code":"US","type":"education","lineage":["https://openalex.org/I130769515"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Edward C. DeMeter","raw_affiliation_strings":["Department of Manufacturing and Industrial Engineering, The Pennsylvania State University, University Park, Pennsylvania 16801, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Manufacturing and Industrial Engineering, The Pennsylvania State University, University Park, Pennsylvania 16801, United States","institution_ids":["https://openalex.org/I130769515"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5009927143"],"corresponding_institution_ids":["https://openalex.org/I130769515"],"apc_list":null,"apc_paid":null,"fwci":0.5348,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":{"value":0.61157795,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":97},"biblio":{"volume":"60","issue":"12","first_page":"6314","last_page":"6327"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12570","display_name":"Photopolymerization techniques and applications","score":0.9988999962806702,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic 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/T12570","display_name":"Photopolymerization techniques and applications","score":0.9988999962806702,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic 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/T10481","display_name":"Computer Graphics and Visualization Techniques","score":0.975600004196167,"subfield":{"id":"https://openalex.org/subfields/1704","display_name":"Computer Graphics and Computer-Aided Design"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11145","display_name":"Epoxy Resin Curing Processes","score":0.9603000283241272,"subfield":{"id":"https://openalex.org/subfields/2210","display_name":"Mechanical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/photoinitiator","display_name":"Photoinitiator","score":0.8646013736724854},{"id":"https://openalex.org/keywords/photopolymer","display_name":"Photopolymer","score":0.8196156024932861},{"id":"https://openalex.org/keywords/polymerization","display_name":"Polymerization","score":0.7704892158508301},{"id":"https://openalex.org/keywords/curing","display_name":"Curing (chemistry)","score":0.5715305209159851},{"id":"https://openalex.org/keywords/polymer","display_name":"Polymer","score":0.522519588470459},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.5161879658699036},{"id":"https://openalex.org/keywords/light-intensity","display_name":"Light intensity","score":0.4739002287387848},{"id":"https://openalex.org/keywords/photochemistry","display_name":"Photochemistry","score":0.4599418342113495},{"id":"https://openalex.org/keywords/radical-polymerization","display_name":"Radical polymerization","score":0.45383667945861816},{"id":"https://openalex.org/keywords/polymer-chemistry","display_name":"Polymer chemistry","score":0.4293038845062256},{"id":"https://openalex.org/keywords/kinetics","display_name":"Kinetics","score":0.4169904589653015},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.4164341390132904},{"id":"https://openalex.org/keywords/kinetic-chain-length","display_name":"Kinetic chain length","score":0.41473960876464844},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.35346198081970215},{"id":"https://openalex.org/keywords/chemical-engineering","display_name":"Chemical engineering","score":0.3481125831604004},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.31288912892341614},{"id":"https://openalex.org/keywords/composite-material","display_name":"Composite material","score":0.17080533504486084},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.14341962337493896},{"id":"https://openalex.org/keywords/monomer","display_name":"Monomer","score":0.13329628109931946},{"id":"https://openalex.org/keywords/optics","display_name":"Optics","score":0.10067471861839294},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.05578294396400452}],"concepts":[{"id":"https://openalex.org/C2780634384","wikidata":"https://www.wikidata.org/wiki/Q7187820","display_name":"Photoinitiator","level":4,"score":0.8646013736724854},{"id":"https://openalex.org/C15487406","wikidata":"https://www.wikidata.org/wiki/Q2631097","display_name":"Photopolymer","level":4,"score":0.8196156024932861},{"id":"https://openalex.org/C44228677","wikidata":"https://www.wikidata.org/wiki/Q181898","display_name":"Polymerization","level":3,"score":0.7704892158508301},{"id":"https://openalex.org/C132976073","wikidata":"https://www.wikidata.org/wiki/Q2991861","display_name":"Curing (chemistry)","level":2,"score":0.5715305209159851},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.522519588470459},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5161879658699036},{"id":"https://openalex.org/C3020368824","wikidata":"https://www.wikidata.org/wiki/Q6546192","display_name":"Light intensity","level":2,"score":0.4739002287387848},{"id":"https://openalex.org/C75473681","wikidata":"https://www.wikidata.org/wiki/Q188651","display_name":"Photochemistry","level":1,"score":0.4599418342113495},{"id":"https://openalex.org/C111998727","wikidata":"https://www.wikidata.org/wiki/Q2620998","display_name":"Radical polymerization","level":4,"score":0.45383667945861816},{"id":"https://openalex.org/C188027245","wikidata":"https://www.wikidata.org/wiki/Q750446","display_name":"Polymer chemistry","level":1,"score":0.4293038845062256},{"id":"https://openalex.org/C148898269","wikidata":"https://www.wikidata.org/wiki/Q1108792","display_name":"Kinetics","level":2,"score":0.4169904589653015},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4164341390132904},{"id":"https://openalex.org/C16728422","wikidata":"https://www.wikidata.org/wiki/Q17145489","display_name":"Kinetic chain length","level":5,"score":0.41473960876464844},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.35346198081970215},{"id":"https://openalex.org/C42360764","wikidata":"https://www.wikidata.org/wiki/Q83588","display_name":"Chemical engineering","level":1,"score":0.3481125831604004},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.31288912892341614},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.17080533504486084},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.14341962337493896},{"id":"https://openalex.org/C166940927","wikidata":"https://www.wikidata.org/wiki/Q178827","display_name":"Monomer","level":3,"score":0.13329628109931946},{"id":"https://openalex.org/C120665830","wikidata":"https://www.wikidata.org/wiki/Q14620","display_name":"Optics","level":1,"score":0.10067471861839294},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.05578294396400452},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D005609","descriptor_name":"Free Radicals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D005609","descriptor_name":"Free Radicals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D005609","descriptor_name":"Free Radicals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011108","descriptor_name":"Polymers","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011108","descriptor_name":"Polymers","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011108","descriptor_name":"Polymers","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D058105","descriptor_name":"Polymerization","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058105","descriptor_name":"Polymerization","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058105","descriptor_name":"Polymerization","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.0c01156","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c01156","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:33258606","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33258606","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,"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":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":40,"referenced_works":["https://openalex.org/W61358227","https://openalex.org/W257450261","https://openalex.org/W1768686897","https://openalex.org/W1964962870","https://openalex.org/W1966518879","https://openalex.org/W1967483793","https://openalex.org/W1969572816","https://openalex.org/W1975352183","https://openalex.org/W1978693049","https://openalex.org/W1980939201","https://openalex.org/W1995252501","https://openalex.org/W1995816895","https://openalex.org/W1995852270","https://openalex.org/W1997650471","https://openalex.org/W2001540112","https://openalex.org/W2006967573","https://openalex.org/W2007840287","https://openalex.org/W2012528195","https://openalex.org/W2019465613","https://openalex.org/W2035804309","https://openalex.org/W2037788435","https://openalex.org/W2056470446","https://openalex.org/W2057391366","https://openalex.org/W2062093629","https://openalex.org/W2063863328","https://openalex.org/W2089219924","https://openalex.org/W2090883240","https://openalex.org/W2099501411","https://openalex.org/W2104851094","https://openalex.org/W2155813583","https://openalex.org/W2218036832","https://openalex.org/W2320619038","https://openalex.org/W2342056125","https://openalex.org/W2477695365","https://openalex.org/W2558148151","https://openalex.org/W2610802160","https://openalex.org/W2621394570","https://openalex.org/W2796528598","https://openalex.org/W2894639568","https://openalex.org/W2902069072"],"related_works":["https://openalex.org/W2371627845","https://openalex.org/W2352333007","https://openalex.org/W2017771814","https://openalex.org/W2034361796","https://openalex.org/W2035922572","https://openalex.org/W2136410088","https://openalex.org/W2032125856","https://openalex.org/W2471744305","https://openalex.org/W2057511425","https://openalex.org/W4231195666"],"abstract_inverted_index":{"Curing":[0],"kinetic":[1,79],"models":[2],"provide":[3,18],"insight":[4,19],"into":[5,20],"how":[6,21,25],"design":[7],"parameters":[8],"affect":[9,118,129,150],"the":[10,28,52,72,98,106,113,130,144,151,157],"kinetics":[11],"of":[12,55,63,100,108,115,160],"photopolymerization.":[13,161],"However,":[14],"they":[15,26],"do":[16],"not":[17,149],"networks":[22],"form":[23],"or":[24,138],"influence":[27],"process.":[29],"This":[30],"article":[31],"describes":[32],"a":[33],"molecular":[34],"dynamics":[35],"simulation":[36],"framework":[37,47],"for":[38],"simulating":[39],"photoinitiated,":[40],"chain":[41],"growth,":[42],"free":[43,109],"radical":[44],"polymerization.":[45],"The":[46,87],"was":[48],"applied":[49],"to":[50,124,142],"simulate":[51],"photo-induced":[53],"polymerization":[54,116],"bisphenol":[56],"A":[57],"(EO)10":[58],"diacrylate":[59],"under":[60],"varying":[61],"conditions":[62],"curing":[64,78],"light":[65,136],"intensity":[66,137],"and":[67,81,127,133],"photoinitiator":[68,139],"concentration.":[69],"Results":[70],"from":[71,85],"simulations":[73,88],"agree":[74],"very":[75],"well":[76],"with":[77,97],"curves":[80],"gelation":[82,93,131,145],"points":[83],"derived":[84],"experiments.":[86],"also":[89],"reveal":[90],"that:":[91],"(1)":[92],"is":[94],"highly":[95],"correlated":[96],"formation":[99,121],"giant":[101],"molecules,":[102],"(2)":[103],"differences":[104],"in":[105],"number":[107],"radicals":[110],"generated":[111],"at":[112,122],"beginning":[114],"significantly":[117],"polymer":[119,153],"network":[120,154],"low":[123],"intermediate":[125],"conversion,":[126],"thus":[128],"point,":[132,146],"(3)":[134],"increasing":[135],"concentration":[140],"tends":[141],"delay":[143],"but":[147],"does":[148],"ultimate":[152],"structure":[155],"near":[156],"latter":[158],"stages":[159]},"counts_by_year":[{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":3}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}