{"id":"https://openalex.org/W4304140255","doi":"https://doi.org/10.1007/s10965-022-03304-y","title":"Molecular dynamics simulation of polypropylene: diffusion and sorption of H2O, H2O2, H2, O2 and determination of the glass transition temperature","display_name":"Molecular dynamics simulation of polypropylene: diffusion and sorption of H2O, H2O2, H2, O2 and determination of the glass transition temperature","publication_year":2022,"publication_date":"2022-10-11","ids":{"openalex":"https://openalex.org/W4304140255","doi":"https://doi.org/10.1007/s10965-022-03304-y"},"language":"en","primary_location":{"id":"doi:10.1007/s10965-022-03304-y","doi":"https://doi.org/10.1007/s10965-022-03304-y","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10965-022-03304-y","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10965-022-03304-y.pdf","source":{"id":"https://openalex.org/S103518591","display_name":"Journal of Polymer Research","issn_l":"1022-9760","issn":["1022-9760","1572-8935"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","norway-1","poland-70","russia-white-list-2"],"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Polymer Research","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://link.springer.com/content/pdf/10.1007/s10965-022-03304-y.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5030474336","display_name":"Fabian Deckers","orcid":"https://orcid.org/0000-0002-1001-4022","observed_orcids":["https://orcid.org/0000-0002-1001-4022"]},"institutions":[{"id":"https://openalex.org/I203082224","display_name":"Hochschule Bielefeld","ror":"https://ror.org/00edvg943","country_code":"DE","type":"education","lineage":["https://openalex.org/I203082224"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Fabian Deckers","raw_affiliation_strings":["Bielefeld Institute for Applied Materials Research, Bielefeld University of Applied Sciences, Interaktion 1, 33619, Bielefeld, Germany"],"raw_orcid":"https://orcid.org/0000-0002-1001-4022","affiliations":[{"raw_affiliation_string":"Bielefeld Institute for Applied Materials Research, Bielefeld University of Applied Sciences, Interaktion 1, 33619, Bielefeld, Germany","institution_ids":["https://openalex.org/I203082224"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063117133","display_name":"Karsten Rasim","orcid":"https://orcid.org/0000-0003-1431-7351","observed_orcids":["https://orcid.org/0000-0003-1431-7351"]},"institutions":[{"id":"https://openalex.org/I4210144231","display_name":"Miele (Germany)","ror":"https://ror.org/04cddv372","country_code":"DE","type":"company","lineage":["https://openalex.org/I4210144231"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Karsten Rasim","raw_affiliation_strings":["Miele & Cie. KG, Carl-Miele-Stra\u00dfe 29, 33332, G\u00fctersloh, Germany"],"raw_orcid":"https://orcid.org/0000-0003-1431-7351","affiliations":[{"raw_affiliation_string":"Miele & Cie. KG, Carl-Miele-Stra\u00dfe 29, 33332, G\u00fctersloh, Germany","institution_ids":["https://openalex.org/I4210144231"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5020866716","display_name":"Christian Schr\u00f6der","orcid":"https://orcid.org/0000-0002-6391-6548","observed_orcids":["https://orcid.org/0000-0002-6391-6548"]},"institutions":[{"id":"https://openalex.org/I20121455","display_name":"Bielefeld University","ror":"https://ror.org/02hpadn98","country_code":"DE","type":"education","lineage":["https://openalex.org/I20121455"]},{"id":"https://openalex.org/I203082224","display_name":"Hochschule Bielefeld","ror":"https://ror.org/00edvg943","country_code":"DE","type":"education","lineage":["https://openalex.org/I203082224"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Christian Schr\u00f6der","raw_affiliation_strings":["Bielefeld Institute for Applied Materials Research, Bielefeld University of Applied Sciences, Interaktion 1, 33619, Bielefeld, Germany","Faculty of Physics, Bielefeld University, Universit\u00e4tsstra\u00dfe 4, 33615, Bielefeld, Germany"],"raw_orcid":"https://orcid.org/0000-0002-6391-6548","affiliations":[{"raw_affiliation_string":"Bielefeld Institute for Applied Materials Research, Bielefeld University of Applied Sciences, Interaktion 1, 33619, Bielefeld, Germany","institution_ids":["https://openalex.org/I203082224"]},{"raw_affiliation_string":"Faculty of Physics, Bielefeld University, Universit\u00e4tsstra\u00dfe 4, 33615, Bielefeld, Germany","institution_ids":["https://openalex.org/I20121455"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5020866716"],"corresponding_institution_ids":["https://openalex.org/I20121455","https://openalex.org/I203082224"],"apc_list":{"value":3280,"currency":"USD","value_usd":3280},"apc_paid":{"value":3280,"currency":"USD","value_usd":3280},"fwci":0.9539,"has_fulltext":true,"cited_by_count":27,"citation_normalized_percentile":{"value":0.67506874,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":93,"max":99},"biblio":{"volume":"29","issue":"11","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11362","display_name":"Membrane Separation and Gas Transport","score":0.61080002784729,"subfield":{"id":"https://openalex.org/subfields/1506","display_name":"Filtration and Separation"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11362","display_name":"Membrane Separation and Gas Transport","score":0.61080002784729,"subfield":{"id":"https://openalex.org/subfields/1506","display_name":"Filtration and Separation"},"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/T10389","display_name":"Polymer crystallization and properties","score":0.09139999747276306,"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/T13604","display_name":"Adsorption, diffusion, and thermodynamic properties of materials","score":0.0843999981880188,"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/polypropylene","display_name":"polypropylene","score":0.8389999866485596},{"id":"https://openalex.org/keywords/isotactic-polypropylene","display_name":"isotactic polypropylene","score":0.8180000185966492},{"id":"https://openalex.org/keywords/atactic-polypropylene","display_name":"atactic polypropylene","score":0.9929999709129333},{"id":"https://openalex.org/keywords/penetrant-diffusion","display_name":"penetrant diffusion","score":0.8330000042915344},{"id":"https://openalex.org/keywords/water-sorption","display_name":"water sorption","score":0.8130000233650208},{"id":"https://openalex.org/keywords/hydrogen-peroxide","display_name":"hydrogen peroxide","score":0.859000027179718},{"id":"https://openalex.org/keywords/hydrogen","display_name":"hydrogen","score":0.4090000092983246},{"id":"https://openalex.org/keywords/oxygen","display_name":"oxygen","score":0.949999988079071},{"id":"https://openalex.org/keywords/glass-transition-temperature","display_name":"glass transition temperature","score":0.8029999732971191},{"id":"https://openalex.org/keywords/diffusion-coefficient","display_name":"diffusion coefficient","score":0.7549999952316284},{"id":"https://openalex.org/keywords/water-cluster-formation","display_name":"water cluster formation","score":0.6819999814033508}],"concepts":[{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7396312952041626},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.7390639185905457},{"id":"https://openalex.org/C2777973245","wikidata":"https://www.wikidata.org/wiki/Q146174","display_name":"Polypropylene","level":2,"score":0.6433852910995483},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.6185516119003296},{"id":"https://openalex.org/C58018886","wikidata":"https://www.wikidata.org/wiki/Q372660","display_name":"Tacticity","level":4,"score":0.5810217261314392},{"id":"https://openalex.org/C58445606","wikidata":"https://www.wikidata.org/wiki/Q898533","display_name":"Sorption","level":3,"score":0.5623208284378052},{"id":"https://openalex.org/C122865956","wikidata":"https://www.wikidata.org/wiki/Q825643","display_name":"Glass transition","level":3,"score":0.5542280077934265},{"id":"https://openalex.org/C133347239","wikidata":"https://www.wikidata.org/wiki/Q486921","display_name":"Isothermal process","level":2,"score":0.5045937299728394},{"id":"https://openalex.org/C69357855","wikidata":"https://www.wikidata.org/wiki/Q163214","display_name":"Diffusion","level":2,"score":0.4908676743507385},{"id":"https://openalex.org/C187128312","wikidata":"https://www.wikidata.org/wiki/Q1565055","display_name":"Mean squared displacement","level":3,"score":0.4311039447784424},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.42817407846450806},{"id":"https://openalex.org/C19499675","wikidata":"https://www.wikidata.org/wiki/Q232207","display_name":"Monte Carlo method","level":2,"score":0.42137837409973145},{"id":"https://openalex.org/C188027245","wikidata":"https://www.wikidata.org/wiki/Q750446","display_name":"Polymer chemistry","level":1,"score":0.4038435220718384},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.2745458483695984},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.1776440441608429},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.1686469316482544},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.16397356986999512},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.1276320219039917},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1267269253730774},{"id":"https://openalex.org/C44228677","wikidata":"https://www.wikidata.org/wiki/Q181898","display_name":"Polymerization","level":3,"score":0.1223280131816864},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1007/s10965-022-03304-y","doi":"https://doi.org/10.1007/s10965-022-03304-y","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10965-022-03304-y","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10965-022-03304-y.pdf","source":{"id":"https://openalex.org/S103518591","display_name":"Journal of Polymer Research","issn_l":"1022-9760","issn":["1022-9760","1572-8935"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","norway-1","poland-70","russia-white-list-2"],"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Polymer Research","raw_type":"journal-article"},{"id":"pmh:oai:pub.uni-bielefeld.de:2966270","doi":null,"is_oa":true,"landing_page_url":"https://nbn-resolving.org/urn:nbn:de:0070-pub-29662709","pdf_url":null,"source":{"id":"https://openalex.org/S4306401671","display_name":"PUB \u2013 Publications at Bielefeld University (Bielefeld University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I20121455","host_organization_name":"Bielefeld University","host_organization_lineage":["https://openalex.org/I20121455"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"http://purl.org/coar/resource_type/c_6501"}],"best_oa_location":{"id":"doi:10.1007/s10965-022-03304-y","doi":"https://doi.org/10.1007/s10965-022-03304-y","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10965-022-03304-y","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10965-022-03304-y.pdf","source":{"id":"https://openalex.org/S103518591","display_name":"Journal of Polymer Research","issn_l":"1022-9760","issn":["1022-9760","1572-8935"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","norway-1","poland-70","russia-white-list-2"],"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Polymer Research","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G3174133213","display_name":null,"funder_award_id":"490988677","funder_id":"https://openalex.org/F4320330126","funder_display_name":"Fachhochschule Bielefeld"},{"id":"https://openalex.org/G6710402303","display_name":"OpenAccessPublikationskosten / 20222024 / Fachhochschule Bielefeld","funder_award_id":"490988677","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"}],"funders":[{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"},{"id":"https://openalex.org/F4320323389","display_name":"Universit\u00e4t Bielefeld","ror":"https://ror.org/02hpadn98"},{"id":"https://openalex.org/F4320330126","display_name":"Fachhochschule Bielefeld","ror":"https://ror.org/00edvg943"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4304140255.pdf","grobid_xml":"https://content.openalex.org/works/W4304140255.grobid-xml"},"referenced_works_count":58,"referenced_works":["https://openalex.org/W86505242","https://openalex.org/W1965438743","https://openalex.org/W1973517344","https://openalex.org/W1976377104","https://openalex.org/W1985802487","https://openalex.org/W1988771277","https://openalex.org/W1990037362","https://openalex.org/W2007858147","https://openalex.org/W2012260221","https://openalex.org/W2012428697","https://openalex.org/W2018156867","https://openalex.org/W2024955711","https://openalex.org/W2031341472","https://openalex.org/W2034828811","https://openalex.org/W2035035846","https://openalex.org/W2036073944","https://openalex.org/W2037064075","https://openalex.org/W2039104451","https://openalex.org/W2043505486","https://openalex.org/W2050403020","https://openalex.org/W2050445122","https://openalex.org/W2054064289","https://openalex.org/W2058089758","https://openalex.org/W2058350303","https://openalex.org/W2059766039","https://openalex.org/W2061975869","https://openalex.org/W2063303494","https://openalex.org/W2064554825","https://openalex.org/W2069328445","https://openalex.org/W2075636611","https://openalex.org/W2076732651","https://openalex.org/W2083540345","https://openalex.org/W2091654157","https://openalex.org/W2092144837","https://openalex.org/W2094326659","https://openalex.org/W2095296924","https://openalex.org/W2111332546","https://openalex.org/W2151258883","https://openalex.org/W2153163709","https://openalex.org/W2156851029","https://openalex.org/W2162927785","https://openalex.org/W2170507872","https://openalex.org/W2189658446","https://openalex.org/W2300061772","https://openalex.org/W2313916460","https://openalex.org/W2316755810","https://openalex.org/W2331236859","https://openalex.org/W2520940758","https://openalex.org/W2754880634","https://openalex.org/W2809380319","https://openalex.org/W2895787929","https://openalex.org/W2897822646","https://openalex.org/W2903066802","https://openalex.org/W2982225287","https://openalex.org/W3033613926","https://openalex.org/W3080333623","https://openalex.org/W3082794009","https://openalex.org/W3120577030"],"related_works":["https://openalex.org/W2061975869","https://openalex.org/W2153163709","https://openalex.org/W3175874497","https://openalex.org/W2024454655","https://openalex.org/W2027666807","https://openalex.org/W2086947530","https://openalex.org/W2058089758","https://openalex.org/W2390887764","https://openalex.org/W1973083033","https://openalex.org/W2035700190"],"abstract_inverted_index":{"Abstract":[0],"Molecular":[1],"dynamics":[2],"(MD)":[3],"simulations":[4,128],"in":[5,36,43,57,71,109,144],"the":[6,10,24,58,72,79,105,133,161],"canonical":[7],"(NVT)":[8],"and":[9,33,40,45,56,76,100,116,136,142],"isothermal-isobaric":[11],"(NPT)":[12],"ensemble":[13],"using":[14],"COMPASS":[15],"III":[16],"molecular":[17],"force":[18],"fields":[19],"were":[20,86,129],"performed":[21],"to":[22,53,63,131,170],"study":[23],"penetrant":[25],"diffusion":[26,80,106],"of":[27,60,74,107,119,139,158,166],"water":[28],"(H2O),":[29],"hydrogen":[30,41],"peroxide":[31],"(H2O2)":[32],"oxygen":[34],"(O2)":[35],"isotactic":[37],"polypropylene":[38,47,110],"(iPP)":[39],"(H2)":[42],"iPP":[44,167],"atactic":[46],"(aPP)":[48],"for":[49,82,104,151],"time":[50],"intervals":[51],"up":[52,62],"11":[54],"ns":[55],"case":[59,73],"H2O2":[61],"22":[64],"ns.":[65],"We":[66],"found":[67],"robust":[68],"cluster":[69],"formation":[70],"H2O":[75,152],"H2O2.":[77],"Further,":[78],"coefficients":[81],"all":[83],"these":[84],"systems":[85],"estimated":[87,169],"by":[88],"mean-square":[89],"displacement":[90],"analysis.":[91],"Our":[92],"results":[93,113],"are":[94,114],"consistent":[95,177],"with":[96,153,178],"previously":[97,179],"published":[98,180],"experimental":[99,154,181],"computational":[101],"data":[102],"except":[103],"H2":[108,143],"where":[111,146],"our":[112],"one":[115],"two":[117],"orders":[118],"magnitude":[120],"higher,":[121],"respectively.":[122],"Grand":[123],"Canonical":[124],"Monte":[125],"Carlo":[126],"(GCMC)":[127],"used":[130],"determine":[132],"sorption":[134],"loading":[135],"saturation":[137],"concentration":[138],"H2O,":[140],"O2":[141],"iPP,":[145],"we":[147],"find":[148],"good":[149],"agreement":[150],"results.":[155,182],"By":[156],"means":[157],"MD":[159],"simulation":[160],"glass":[162],"transition":[163],"temperature":[164],"(Tg)":[165],"was":[168],"273.66":[171],"\u00b1":[172],"4.21":[173],"K":[174],"which":[175],"is":[176]},"counts_by_year":[{"year":2026,"cited_by_count":10},{"year":2025,"cited_by_count":12},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":2}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2022-10-11T00:00:00"}
