{"id":"https://openalex.org/W3031618683","doi":null,"title":"Modeling novel ionenes for electrochemical devices with first principles and machine learning methods","display_name":"Modeling novel ionenes for electrochemical devices with first principles and machine learning methods","publication_year":2020,"publication_date":"2020-04-06","ids":{"openalex":"https://openalex.org/W3031618683","mag":"3031618683"},"language":"en","primary_location":{"id":"pmh:oai:summit.sfu.ca:node-20304","doi":null,"is_oa":true,"landing_page_url":"https://summit.sfu.ca/_flysystem/fedora/sfu_migrate/20304/etd20819.pdf","pdf_url":"https://summit.sfu.ca/_flysystem/fedora/sfu_migrate/20304/etd20819.pdf","source":{"id":"https://openalex.org/S4306400490","display_name":"Summit (Simon Fraser University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I18014758","host_organization_name":"Simon Fraser University","host_organization_lineage":["https://openalex.org/I18014758"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},"volume":null,"type":"article","is_traditional":true,"indexed_in":[],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://summit.sfu.ca/_flysystem/fedora/sfu_migrate/20304/etd20819.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5102890393","display_name":"Mehrdad Mokhtari","orcid":"https://orcid.org/0000-0003-1334-2934","observed_orcids":["https://orcid.org/0000-0003-1334-2934"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Mehrdad Mokhtari","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0003-1334-2934","affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5102890393"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10409","display_name":"Fuel Cells and Related Materials","score":0.6000999808311462,"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/T10409","display_name":"Fuel Cells and Related Materials","score":0.6000999808311462,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.33059999346733093,"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"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.03319999948143959,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/methylation-level","display_name":"degree of methylation","score":0.8949999809265137},{"id":"https://openalex.org/keywords/polymer-conformation","display_name":"chain conformation","score":0.5960000157356262},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"electronic structure","score":0.9539999961853027},{"id":"https://openalex.org/keywords/anion-exchange-membrane-fuel-cells","display_name":"anion exchange membrane fuel cells","score":0.8339999914169312},{"id":"https://openalex.org/keywords/recurrent-neural-networks","display_name":"recurrent neural networks","score":0.9929999709129333},{"id":"https://openalex.org/keywords/multivariate-time-series-forecasting","display_name":"multivariate time series forecasting","score":0.7730000019073486},{"id":"https://openalex.org/keywords/oligomer-chain-length","display_name":"oligomer chain length","score":0.3569999933242798}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5189823508262634},{"id":"https://openalex.org/C52859227","wikidata":"https://www.wikidata.org/wiki/Q7877","display_name":"Electrochemistry","level":3,"score":0.4144606590270996},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.19836214184761047},{"id":"https://openalex.org/C17525397","wikidata":"https://www.wikidata.org/wiki/Q176140","display_name":"Electrode","level":2,"score":0.1296234428882599},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"pmh:oai:summit.sfu.ca:node-20304","doi":null,"is_oa":true,"landing_page_url":"https://summit.sfu.ca/_flysystem/fedora/sfu_migrate/20304/etd20819.pdf","pdf_url":"https://summit.sfu.ca/_flysystem/fedora/sfu_migrate/20304/etd20819.pdf","source":{"id":"https://openalex.org/S4306400490","display_name":"Summit (Simon Fraser University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I18014758","host_organization_name":"Simon Fraser University","host_organization_lineage":["https://openalex.org/I18014758"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},{"id":"pmh:oai:summit.sfu.ca:20304","doi":null,"is_oa":false,"landing_page_url":"http://summit.sfu.ca/item/20304","pdf_url":null,"source":{"id":"https://openalex.org/S4306400490","display_name":"Summit (Simon Fraser University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I18014758","host_organization_name":"Simon Fraser University","host_organization_lineage":["https://openalex.org/I18014758"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Thesis"},{"id":"mag:3031618683","doi":null,"is_oa":false,"landing_page_url":"http://summit.sfu.ca/system/files/iritems1/20304/etd20819.pdf","pdf_url":null,"source":null,"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":{"id":"pmh:oai:summit.sfu.ca:node-20304","doi":null,"is_oa":true,"landing_page_url":"https://summit.sfu.ca/_flysystem/fedora/sfu_migrate/20304/etd20819.pdf","pdf_url":"https://summit.sfu.ca/_flysystem/fedora/sfu_migrate/20304/etd20819.pdf","source":{"id":"https://openalex.org/S4306400490","display_name":"Summit (Simon Fraser University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I18014758","host_organization_name":"Simon Fraser University","host_organization_lineage":["https://openalex.org/I18014758"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3031618683.pdf","grobid_xml":"https://content.openalex.org/works/W3031618683.grobid-xml"},"referenced_works_count":99,"referenced_works":["https://openalex.org/W28713913","https://openalex.org/W285749399","https://openalex.org/W1437335841","https://openalex.org/W1498436455","https://openalex.org/W1505837402","https://openalex.org/W1550061415","https://openalex.org/W1563992468","https://openalex.org/W1597773817","https://openalex.org/W1924770834","https://openalex.org/W1970549136","https://openalex.org/W1971550944","https://openalex.org/W1973829161","https://openalex.org/W1974795801","https://openalex.org/W1975504073","https://openalex.org/W1976693450","https://openalex.org/W1981368803","https://openalex.org/W1989773646","https://openalex.org/W1991185840","https://openalex.org/W1991794210","https://openalex.org/W1995341919","https://openalex.org/W1995672522","https://openalex.org/W1997789964","https://openalex.org/W1999797546","https://openalex.org/W2008423326","https://openalex.org/W2013426435","https://openalex.org/W2013868386","https://openalex.org/W2016210396","https://openalex.org/W2016732991","https://openalex.org/W2019465613","https://openalex.org/W2024489202","https://openalex.org/W2026444402","https://openalex.org/W2032719166","https://openalex.org/W2038172989","https://openalex.org/W2038533471","https://openalex.org/W2040870580","https://openalex.org/W2040925580","https://openalex.org/W2041189078","https://openalex.org/W2044591029","https://openalex.org/W2051381895","https://openalex.org/W2064675550","https://openalex.org/W2069143585","https://openalex.org/W2071400302","https://openalex.org/W2086576008","https://openalex.org/W2088380112","https://openalex.org/W2095474273","https://openalex.org/W2098432400","https://openalex.org/W2117951582","https://openalex.org/W2122790633","https://openalex.org/W2126831543","https://openalex.org/W2130942839","https://openalex.org/W2136408698","https://openalex.org/W2142065917","https://openalex.org/W2147469653","https://openalex.org/W2151752974","https://openalex.org/W2157331557","https://openalex.org/W2230728100","https://openalex.org/W2234890344","https://openalex.org/W2295186412","https://openalex.org/W2342840547","https://openalex.org/W2489292218","https://openalex.org/W2506454045","https://openalex.org/W2525778437","https://openalex.org/W2528820924","https://openalex.org/W2529996553","https://openalex.org/W2566101276","https://openalex.org/W2575889160","https://openalex.org/W2584451121","https://openalex.org/W2585152223","https://openalex.org/W2605452932","https://openalex.org/W2614157797","https://openalex.org/W2626778328","https://openalex.org/W2745044252","https://openalex.org/W2747811776","https://openalex.org/W2750444890","https://openalex.org/W2755837508","https://openalex.org/W2757951566","https://openalex.org/W2766856748","https://openalex.org/W2767543149","https://openalex.org/W2770922882","https://openalex.org/W2771169143","https://openalex.org/W2780235819","https://openalex.org/W2803765856","https://openalex.org/W2808080170","https://openalex.org/W2883583109","https://openalex.org/W2884942488","https://openalex.org/W2889498145","https://openalex.org/W2894821558","https://openalex.org/W2899771611","https://openalex.org/W2900201798","https://openalex.org/W2904141086","https://openalex.org/W2914484425","https://openalex.org/W2919556464","https://openalex.org/W2945844154","https://openalex.org/W2950635152","https://openalex.org/W2990139082","https://openalex.org/W3000433407","https://openalex.org/W3134657938","https://openalex.org/W3150435615","https://openalex.org/W4230240425"],"related_works":["https://openalex.org/W3000433407","https://openalex.org/W6959001841","https://openalex.org/W7205000594","https://openalex.org/W4292183128","https://openalex.org/W4206931984","https://openalex.org/W4413489237","https://openalex.org/W2584451121","https://openalex.org/W2784755389","https://openalex.org/W2283390070","https://openalex.org/W4282823776"],"abstract_inverted_index":{"Polybenzimidazole-based":[0],"ionenes":[1],"are":[2,56,66,85],"being":[3],"developed":[4],"for":[5,105],"use":[6],"in":[7,45,148],"both":[8],"alkaline":[9,15],"anionexchange":[10],"membrane":[11],"fuel":[12],"cells":[13],"and":[14,34,147],"polymer":[16],"electrolysers.The":[17],"first":[18],"part":[19],"of":[20,26,29,38,43,73,76,95,98,114,124,127,144],"this":[21,46,48],"work":[22],"explores":[23],"the":[24,27,32,41,70,77,92,122,125,134],"impact":[25],"degree":[28],"methylation":[30],"on":[31],"conformations":[33,97],"electronic":[35],"structure":[36],"properties":[37],"poly-(hexamethyl-p-terphenylbenzimidazolium)":[39],"(HMT-PMBI),":[40],"materials":[42],"interest":[44],"thesis.For":[47],"purpose,":[49],"HMT-PMBI":[50,80],"oligomers,":[51],"from":[52,121],"monomer":[53],"to":[54,68,90],"pentamer,":[55],"studied":[57],"with":[58,152],"density":[59],"functional":[60],"theory":[61],"calculations.Next,":[62],"molecular":[63,96,106,130],"dynamics":[64,107,131],"simulations":[65],"used":[67],"calculate":[69],"trajectory":[71,142],"paths":[72,143],"all":[74],"atoms":[75,128,145],"fully":[78],"methylated":[79],"tetramer.Lastly,":[81],"recurrent":[82],"neural":[83,116],"networks":[84,117],"explored":[86],"as":[87],"a":[88],"means":[89],"accelerate":[91],"statistical":[93],"sampling":[94],"polymeric":[99],"systems,":[100],"thereby":[101],"providing":[102],"complementary":[103],"tools":[104],"simulations.It":[108],"is":[109],"demonstrated":[110],"that":[111],"these":[112],"types":[113],"artificial":[115],"can":[118],"be":[119],"learned":[120],"distribution":[123],"coordinates":[126],"over":[129,153],"simulations.As":[132],"shown,":[133],"trained":[135],"multivariate":[136],"time":[137,151],"series":[138],"model":[139],"enables":[140],"forecasting":[141],"accurately":[146],"much":[149],"reduced":[150],"96%":[154],"accuracy.":[155]},"counts_by_year":[],"updated_date":"2026-11-11T12:16:26.678958","created_date":"2020-06-05T00:00:00"}