{"id":"https://openalex.org/W2315530762","doi":"https://doi.org/10.1021/acs.macromol.6b00204","title":"Predicting the Mechanical Properties of Organic Semiconductors Using Coarse-Grained Molecular Dynamics Simulations","display_name":"Predicting the Mechanical Properties of Organic Semiconductors Using Coarse-Grained Molecular Dynamics Simulations","publication_year":2016,"publication_date":"2016-03-31","ids":{"openalex":"https://openalex.org/W2315530762","doi":"https://doi.org/10.1021/acs.macromol.6b00204","mag":"2315530762"},"language":"en","primary_location":{"id":"doi:10.1021/acs.macromol.6b00204","doi":"https://doi.org/10.1021/acs.macromol.6b00204","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.macromol.6b00204","pdf_url":null,"source":{"id":"https://openalex.org/S177196338","display_name":"Macromolecules","issn_l":"0024-9297","issn":["0024-9297","1520-5835"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-a","jufo-3","ki-jl-1","norway-2","poland-140","russia-white-list-1","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":"Macromolecules","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/A5008376213","display_name":"Samuel E. Root","orcid":"https://orcid.org/0000-0002-9854-5484","observed_orcids":["https://orcid.org/0000-0002-9854-5484"]},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Samuel E. Root","raw_affiliation_strings":["Department of NanoEngineering, University of California San Diego, 9500 Gilman Drive, Mail Code 0448, La Jolla, California 92093-0448, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of NanoEngineering, University of California San Diego, 9500 Gilman Drive, Mail Code 0448, La Jolla, California 92093-0448, United States","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001355965","display_name":"Suchol Savagatrup","orcid":"https://orcid.org/0000-0002-8286-8836","observed_orcids":["https://orcid.org/0000-0002-8286-8836"]},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Suchol Savagatrup","raw_affiliation_strings":["Department of NanoEngineering, University of California San Diego, 9500 Gilman Drive, Mail Code 0448, La Jolla, California 92093-0448, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of NanoEngineering, University of California San Diego, 9500 Gilman Drive, Mail Code 0448, La Jolla, California 92093-0448, United States","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032459515","display_name":"Christopher J. Pais","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Christopher J. Pais","raw_affiliation_strings":["Department of NanoEngineering, University of California San Diego, 9500 Gilman Drive, Mail Code 0448, La Jolla, California 92093-0448, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of NanoEngineering, University of California San Diego, 9500 Gilman Drive, Mail Code 0448, La Jolla, California 92093-0448, United States","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084515376","display_name":"Gaurav Arya","orcid":"https://orcid.org/0000-0002-5615-0521","observed_orcids":["https://orcid.org/0000-0002-5615-0521"]},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Gaurav Arya","raw_affiliation_strings":["Department of NanoEngineering, University of California San Diego, 9500 Gilman Drive, Mail Code 0448, La Jolla, California 92093-0448, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of NanoEngineering, University of California San Diego, 9500 Gilman Drive, Mail Code 0448, La Jolla, California 92093-0448, United States","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5090795415","display_name":"Darren J. Lipomi","orcid":"https://orcid.org/0000-0002-5808-7765","observed_orcids":["https://orcid.org/0000-0002-5808-7765"]},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Darren J. Lipomi","raw_affiliation_strings":["Department of NanoEngineering, University of California San Diego, 9500 Gilman Drive, Mail Code 0448, La Jolla, California 92093-0448, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of NanoEngineering, University of California San Diego, 9500 Gilman Drive, Mail Code 0448, La Jolla, California 92093-0448, United States","institution_ids":["https://openalex.org/I36258959"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5084515376","https://openalex.org/A5090795415"],"corresponding_institution_ids":["https://openalex.org/I36258959"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":4.617,"has_fulltext":false,"cited_by_count":84,"citation_normalized_percentile":{"value":0.95052749,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":97,"max":99},"biblio":{"volume":"49","issue":"7","first_page":"2886","last_page":"2894"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10045","display_name":"Organic Electronics and Photovoltaics","score":0.5717999935150146,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10045","display_name":"Organic Electronics and Photovoltaics","score":0.5717999935150146,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10389","display_name":"Polymer crystallization and properties","score":0.1307000070810318,"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/T10474","display_name":"Material Dynamics and Properties","score":0.11100000143051147,"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/organic-semiconductors","display_name":"organic semiconductors","score":0.9750000238418579},{"id":"https://openalex.org/keywords/coarse-grained-molecular-dynamics","display_name":"coarse-grained molecular dynamics","score":0.824999988079071},{"id":"https://openalex.org/keywords/poly-3-hexylthiophene","display_name":"poly(3-hexylthiophene)","score":0.9929999709129333},{"id":"https://openalex.org/keywords/mechanical-properties","display_name":"mechanical properties","score":0.6930000185966492},{"id":"https://openalex.org/keywords/tensile-modulus","display_name":"tensile modulus","score":0.9620000123977661},{"id":"https://openalex.org/keywords/glass-transition-temperature","display_name":"glass transition temperature","score":0.8410000205039978},{"id":"https://openalex.org/keywords/poisson-s-ratio","display_name":"Poisson's ratio","score":0.9810000061988831},{"id":"https://openalex.org/keywords/density","display_name":"density","score":0.5400000214576721},{"id":"https://openalex.org/keywords/vitrification","display_name":"vitrification","score":0.9369999766349792},{"id":"https://openalex.org/keywords/radius-of-gyration","display_name":"radius of gyration","score":0.8650000095367432},{"id":"https://openalex.org/keywords/entanglement-density","display_name":"entanglement density","score":0.7919999957084656},{"id":"https://openalex.org/keywords/poly-3-alkylthiophene","display_name":"poly(3-alkylthiophene)","score":0.9120000004768372},{"id":"https://openalex.org/keywords/side-chain-length","display_name":"side chain length","score":0.7839999794960022},{"id":"https://openalex.org/keywords/model-transferability","display_name":"model transferability","score":0.7179999947547913},{"id":"https://openalex.org/keywords/thermomechanical-reliability","display_name":"thermo-mechanical reliability","score":0.8259999752044678}],"concepts":[{"id":"https://openalex.org/C122865956","wikidata":"https://www.wikidata.org/wiki/Q825643","display_name":"Glass transition","level":3,"score":0.7581075429916382},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.7467826008796692},{"id":"https://openalex.org/C112950240","wikidata":"https://www.wikidata.org/wiki/Q76005","display_name":"Ultimate tensile strength","level":2,"score":0.7082434892654419},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6214525103569031},{"id":"https://openalex.org/C168568712","wikidata":"https://www.wikidata.org/wiki/Q909999","display_name":"Radius of gyration","level":3,"score":0.6076656579971313},{"id":"https://openalex.org/C193867417","wikidata":"https://www.wikidata.org/wiki/Q6889814","display_name":"Modulus","level":2,"score":0.578137218952179},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.5391353368759155},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.5004959106445312},{"id":"https://openalex.org/C149505630","wikidata":"https://www.wikidata.org/wiki/Q190453","display_name":"Poisson's ratio","level":3,"score":0.4909417927265167},{"id":"https://openalex.org/C196029304","wikidata":"https://www.wikidata.org/wiki/Q2091584","display_name":"Young's modulus","level":2,"score":0.47741401195526123},{"id":"https://openalex.org/C136478896","wikidata":"https://www.wikidata.org/wiki/Q898288","display_name":"Brittleness","level":2,"score":0.4628891348838806},{"id":"https://openalex.org/C94003879","wikidata":"https://www.wikidata.org/wiki/Q1933714","display_name":"Organic semiconductor","level":2,"score":0.4211095869541168},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.20255732536315918},{"id":"https://openalex.org/C100906024","wikidata":"https://www.wikidata.org/wiki/Q205692","display_name":"Poisson distribution","level":2,"score":0.17700675129890442},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.17592957615852356},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.0},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/acs.macromol.6b00204","doi":"https://doi.org/10.1021/acs.macromol.6b00204","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.macromol.6b00204","pdf_url":null,"source":{"id":"https://openalex.org/S177196338","display_name":"Macromolecules","issn_l":"0024-9297","issn":["0024-9297","1520-5835"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-a","jufo-3","ki-jl-1","norway-2","poland-140","russia-white-list-1","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":"Macromolecules","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G2160580753","display_name":null,"funder_award_id":"DGE-114408","funder_id":"https://openalex.org/F4320337368","funder_display_name":"Division of Graduate Education"},{"id":"https://openalex.org/G4470650829","display_name":null,"funder_award_id":"FA9550-12-10156","funder_id":"https://openalex.org/F4320338279","funder_display_name":"Air Force Office of Scientific Research"}],"funders":[{"id":"https://openalex.org/F4320332603","display_name":"University of California, San Diego","ror":"https://ror.org/0168r3w48"},{"id":"https://openalex.org/F4320337368","display_name":"Division of Graduate Education","ror":"https://ror.org/00whkrf32"},{"id":"https://openalex.org/F4320338279","display_name":"Air Force Office of Scientific Research","ror":"https://ror.org/011e9bt93"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":63,"referenced_works":["https://openalex.org/W1660476836","https://openalex.org/W1967461608","https://openalex.org/W1970005294","https://openalex.org/W1970131772","https://openalex.org/W1977249424","https://openalex.org/W1986135308","https://openalex.org/W1992234052","https://openalex.org/W1993989410","https://openalex.org/W1994327301","https://openalex.org/W1995180574","https://openalex.org/W1995397349","https://openalex.org/W2001310272","https://openalex.org/W2004369921","https://openalex.org/W2004896785","https://openalex.org/W2005942984","https://openalex.org/W2017457306","https://openalex.org/W2019465613","https://openalex.org/W2020051588","https://openalex.org/W2021331788","https://openalex.org/W2029667189","https://openalex.org/W2032777797","https://openalex.org/W2041902442","https://openalex.org/W2043553235","https://openalex.org/W2043701535","https://openalex.org/W2044143379","https://openalex.org/W2047100707","https://openalex.org/W2047951832","https://openalex.org/W2047968138","https://openalex.org/W2048754774","https://openalex.org/W2048862360","https://openalex.org/W2059077656","https://openalex.org/W2060681932","https://openalex.org/W2067778667","https://openalex.org/W2071938503","https://openalex.org/W2072050566","https://openalex.org/W2074573245","https://openalex.org/W2084398379","https://openalex.org/W2085206021","https://openalex.org/W2087195352","https://openalex.org/W2087513315","https://openalex.org/W2087572236","https://openalex.org/W2088750456","https://openalex.org/W2095891779","https://openalex.org/W2096184149","https://openalex.org/W2104943232","https://openalex.org/W2123711607","https://openalex.org/W2135862842","https://openalex.org/W2147527734","https://openalex.org/W2159565091","https://openalex.org/W2160916688","https://openalex.org/W2170221507","https://openalex.org/W2170984124","https://openalex.org/W2261113707","https://openalex.org/W2290264653","https://openalex.org/W2313176027","https://openalex.org/W2317295043","https://openalex.org/W2317941165","https://openalex.org/W2320151450","https://openalex.org/W2321111305","https://openalex.org/W2324684005","https://openalex.org/W2332667784","https://openalex.org/W2332781081","https://openalex.org/W4234347480"],"related_works":["https://openalex.org/W3204308750","https://openalex.org/W2520595661","https://openalex.org/W1994327301","https://openalex.org/W2095891779","https://openalex.org/W3091023096","https://openalex.org/W2323524589","https://openalex.org/W4376112332","https://openalex.org/W2604474028","https://openalex.org/W2330413908","https://openalex.org/W3082034270"],"abstract_inverted_index":{"The":[0,151],"ability":[1],"to":[2,34,126,217,231],"predict":[3,35],"the":[4,27,36,61,64,72,111,117,156,164,172,176,196,201,206,210,218,223,229,247,256,277,288,308],"mechanical":[5],"properties":[6,310],"of":[7,11,20,29,63,96,159,166,198,203,205,222,228,249,255,276,284,311,314],"organic":[8,21,312],"semiconductors":[9,313],"is":[10,86,302],"critical":[12],"importance":[13],"for":[14,46,110,116,264,292,306],"roll-to-roll":[15],"production":[16],"and":[17,42,49,98,114,144,171,200,242,266,294],"thermomechanical":[18,309],"reliability":[19],"electronic":[22],"devices.":[23],"Here,":[24],"we":[25,58],"describe":[26],"use":[28],"coarse-grained":[30,65,90,108,279],"molecular":[31],"dynamics":[32],"simulations":[33],"density,":[37],"tensile":[38,99,135,177],"modulus,":[39],"Poisson":[40,140],"ratio,":[41],"glass":[43,145,184],"transition":[44,146,185],"temperature":[45,147,186],"poly(3-hexylthiophene)":[47],"(P3HT)":[48],"its":[50],"blend":[51],"with":[52,106,209,252],"C":[53,169,212],"60":[54,170,213,296],".":[55],"In":[56,101],"particular,":[57],"show":[59],"that":[60,77,122,299],"resolution":[62],"model":[66,152,230],"has":[67],"a":[68,78,103,193,273,303],"strong":[69],"effect":[70],"on":[71],"predicted":[73],"properties.":[74],"We":[75,190],"find":[76],"one-site":[79],"model,":[80,105,280],"in":[81,175,195],"which":[82,214],"each":[83],"3-hexylthiophene":[84],"unit":[85],"represented":[87],"by":[88,168,272],"one":[89,107],"bead,":[91],"predicts":[92,120,155,246],"significantly":[93],"inaccurate":[94],"values":[95,121,290],"density":[97,202],"modulus.":[100],"contrast,":[102],"three-site":[104,278],"bead":[109],"thiophene":[112],"ring":[113],"two":[115],"hexyl":[118,239],"chain,":[119],"are":[123],"very":[124],"close":[125],"experimental":[127],"measurements":[128],"(density":[129],"=":[130,137,142,148,181,187],"0.955":[131],"g":[132],"cm":[133],"\u20133,":[134],"modulus":[136,178,180,251],"1.23":[138],"GPa,":[139,183],"ratio":[141],"0.35,":[143],"290":[149],"K).":[150,189],"also":[153,191],"correctly":[154],"strain-induced":[157],"alignment":[158],"chains":[160,208,236],"as":[161,163],"well":[162],"vitrification":[165],"P3HT":[167,207,293],"corresponding":[173],"increase":[174],"(tensile":[179],"1.92":[182],"310":[188],"observe":[192],"decrease":[194],"radius":[197],"gyration":[199],"entanglements":[204],"addition":[211],"may":[215],"contribute":[216],"experimentally":[219],"noted":[220],"brittleness":[221],"composite":[224],"material.":[225],"Although":[226],"extension":[227,275],"poly(3-alkylthiophenes)":[232],"(P3ATs)":[233],"containing":[234],"side":[235,257],"longer":[237],"than":[238],"groups\u2014nonyl":[240],"(N)":[241],"dodecyl":[243],"(DD)":[244],"groups\u2014correctly":[245],"trend":[248],"decreasing":[250],"increasing":[253],"length":[254],"chain":[258],"measured":[259],"experimentally,":[260],"obtaining":[261],"absolute":[262],"agreement":[263],"P3NT":[265],"P3DDT":[267],"could":[268],"not":[269],"be":[270],"accomplished":[271],"straightforward":[274],"indicating":[281],"limited":[282],"transferability":[283],"such":[285],"models.":[286],"Nevertheless,":[287],"accurate":[289],"obtained":[291],"P3HT:C":[295],"blends":[297],"suggest":[298],"coarse":[300],"graining":[301],"valuable":[304],"approach":[305],"predicting":[307],"similar":[315],"or":[316],"more":[317],"complex":[318],"architectures.":[319]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":10},{"year":2023,"cited_by_count":7},{"year":2022,"cited_by_count":9},{"year":2021,"cited_by_count":8},{"year":2020,"cited_by_count":10},{"year":2019,"cited_by_count":7},{"year":2018,"cited_by_count":8},{"year":2017,"cited_by_count":10},{"year":2016,"cited_by_count":7}],"updated_date":"2026-10-22T18:32:59.640997","created_date":"2016-06-24T00:00:00"}
