{"id":"https://openalex.org/W7204862088","doi":"https://doi.org/10.1021/acs.energyfuels.6c03434","title":"Distribution and Transport of CO2 in Hyperbranched Poly(Alkylene Imine)-Loaded MCM-41: A Molecular Dynamics Simulation Approach","display_name":"Distribution and Transport of CO2 in Hyperbranched Poly(Alkylene Imine)-Loaded MCM-41: A Molecular Dynamics Simulation Approach","publication_year":2026,"publication_date":"2026-08-26","ids":{"openalex":"https://openalex.org/W7204862088","doi":"https://doi.org/10.1021/acs.energyfuels.6c03434"},"language":"en","primary_location":{"id":"doi:10.1021/acs.energyfuels.6c03434","doi":"https://doi.org/10.1021/acs.energyfuels.6c03434","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.energyfuels.6c03434","pdf_url":null,"source":{"id":"https://openalex.org/S186935893","display_name":"Energy & Fuels","issn_l":"0887-0624","issn":["0887-0624","1520-5029"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","ki-jl-1","norway-1","poland-100","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Energy &amp; Fuels","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.energyfuels.6c03434","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5034197238","display_name":"Junhe Chen","orcid":"https://orcid.org/0000-0001-8258-0456","observed_orcids":["https://orcid.org/0000-0001-8258-0456"]},"institutions":[{"id":"https://openalex.org/I130701444","display_name":"Georgia Institute of Technology","ror":"https://ror.org/01zkghx44","country_code":"US","type":"education","lineage":["https://openalex.org/I130701444"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Junhe Chen","raw_affiliation_strings":["School of Materials Science and Engineering, Georgia Institute of Technology , , 771 Ferst Drive NW , , ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Materials Science and Engineering, Georgia Institute of Technology , , 771 Ferst Drive NW , , ,","institution_ids":["https://openalex.org/I130701444"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5148886109","display_name":"Guilherme R. Weber Nakamura","orcid":"https://orcid.org/0009-0007-4474-3163","observed_orcids":["https://orcid.org/0009-0007-4474-3163"]},"institutions":[{"id":"https://openalex.org/I130701444","display_name":"Georgia Institute of Technology","ror":"https://ror.org/01zkghx44","country_code":"US","type":"education","lineage":["https://openalex.org/I130701444"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Guilherme R. Weber Nakamura","raw_affiliation_strings":["School of Materials Science and Engineering, Georgia Institute of Technology , , 771 Ferst Drive NW , , ,"],"raw_orcid":"https://orcid.org/0009-0007-4474-3163","affiliations":[{"raw_affiliation_string":"School of Materials Science and Engineering, Georgia Institute of Technology , , 771 Ferst Drive NW , , ,","institution_ids":["https://openalex.org/I130701444"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052807182","display_name":"Christopher W. Jones","orcid":"https://orcid.org/0000-0003-3255-5791","observed_orcids":["https://orcid.org/0000-0003-3255-5791"]},"institutions":[{"id":"https://openalex.org/I130701444","display_name":"Georgia Institute of Technology","ror":"https://ror.org/01zkghx44","country_code":"US","type":"education","lineage":["https://openalex.org/I130701444"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Christopher W. Jones","raw_affiliation_strings":["Georgia Institute of Technology , , 311 Ferst Drive NW , , ,"],"raw_orcid":"https://orcid.org/0000-0003-3255-5791","affiliations":[{"raw_affiliation_string":"Georgia Institute of Technology , , 311 Ferst Drive NW , , ,","institution_ids":["https://openalex.org/I130701444"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063595765","display_name":"Sung Hyun Kwon","orcid":"https://orcid.org/0009-0004-9326-6752","observed_orcids":["https://orcid.org/0009-0004-9326-6752"]},"institutions":[{"id":"https://openalex.org/I4921948","display_name":"Pusan National University","ror":"https://ror.org/01an57a31","country_code":"KR","type":"education","lineage":["https://openalex.org/I4921948"]}],"countries":["KR"],"is_corresponding":true,"raw_author_name":"Sung Hyun Kwon","raw_affiliation_strings":["Pusan National University , , 2 Busandaehak-ro 63beon-gil , Geumjeong-gu, ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Pusan National University , , 2 Busandaehak-ro 63beon-gil , Geumjeong-gu, ,","institution_ids":["https://openalex.org/I4921948"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5090363901","display_name":"Seung Soon Jang","orcid":"https://orcid.org/0000-0002-1920-421X","observed_orcids":["https://orcid.org/0000-0002-1920-421X"]},"institutions":[{"id":"https://openalex.org/I130701444","display_name":"Georgia Institute of Technology","ror":"https://ror.org/01zkghx44","country_code":"US","type":"education","lineage":["https://openalex.org/I130701444"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Seung Soon Jang","raw_affiliation_strings":["School of Materials Science and Engineering, Georgia Institute of Technology , , 771 Ferst Drive NW , , ,"],"raw_orcid":"https://orcid.org/0000-0002-1920-421X","affiliations":[{"raw_affiliation_string":"School of Materials Science and Engineering, Georgia Institute of Technology , , 771 Ferst Drive NW , , ,","institution_ids":["https://openalex.org/I130701444"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5063595765","https://openalex.org/A5090363901"],"corresponding_institution_ids":["https://openalex.org/I130701444","https://openalex.org/I4921948"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":{"value":4500,"currency":"USD","value_usd":4500},"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.5598168,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"40","issue":"35","first_page":"19553","last_page":"19566"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10967","display_name":"Carbon Dioxide Capture Technologies","score":1.0,"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"}},"topics":[{"id":"https://openalex.org/T10967","display_name":"Carbon Dioxide Capture Technologies","score":1.0,"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"}},{"id":"https://openalex.org/T10735","display_name":"Mesoporous Materials and Catalysis","score":0.0,"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/T11302","display_name":"CO2 Sequestration and Geologic Interactions","score":0.0,"subfield":{"id":"https://openalex.org/subfields/2305","display_name":"Environmental Engineering"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/direct-air-capture","display_name":"direct air capture","score":0.972000002861023},{"id":"https://openalex.org/keywords/co2-adsorption","display_name":"CO2 adsorption","score":0.953000009059906},{"id":"https://openalex.org/keywords/co2-transport","display_name":"CO2 transport","score":0.7710000276565552},{"id":"https://openalex.org/keywords/mcm-41","display_name":"MCM-41","score":0.8790000081062317},{"id":"https://openalex.org/keywords/humidity-effects","display_name":"humidity effects","score":0.8349999785423279},{"id":"https://openalex.org/keywords/competitive-adsorption","display_name":"competitive adsorption","score":0.8040000200271606},{"id":"https://openalex.org/keywords/polymer-plasticization","display_name":"polymer plasticization","score":0.7540000081062317},{"id":"https://openalex.org/keywords/anisotropic-diffusion","display_name":"anisotropic diffusion","score":0.7519999742507935},{"id":"https://openalex.org/keywords/polymer-architecture","display_name":"polymer architecture","score":0.46799999475479126},{"id":"https://openalex.org/keywords/amine-functionalized-sorbents","display_name":"amine-functionalized sorbents","score":0.7210000157356262},{"id":"https://openalex.org/keywords/water-adsorption","display_name":"water adsorption","score":0.3100000023841858}],"concepts":[{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.7652999758720398},{"id":"https://openalex.org/C201194858","wikidata":"https://www.wikidata.org/wiki/Q898238","display_name":"Steric effects","level":2,"score":0.7010999917984009},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6758999824523926},{"id":"https://openalex.org/C82776694","wikidata":"https://www.wikidata.org/wiki/Q380049","display_name":"Mesoporous material","level":3,"score":0.6266000270843506},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5498999953269958},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.5419999957084656},{"id":"https://openalex.org/C2777581007","wikidata":"https://www.wikidata.org/wiki/Q420482","display_name":"Silanol","level":3,"score":0.4348999857902527},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.42089998722076416},{"id":"https://openalex.org/C69357855","wikidata":"https://www.wikidata.org/wiki/Q163214","display_name":"Diffusion","level":2,"score":0.41290000081062317},{"id":"https://openalex.org/C42360764","wikidata":"https://www.wikidata.org/wiki/Q83588","display_name":"Chemical engineering","level":1,"score":0.37220001220703125},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.34940001368522644},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3319000005722046},{"id":"https://openalex.org/C45206210","wikidata":"https://www.wikidata.org/wiki/Q2415817","display_name":"Nanoscopic scale","level":2,"score":0.30640000104904175},{"id":"https://openalex.org/C37668627","wikidata":"https://www.wikidata.org/wiki/Q3381809","display_name":"Thermal diffusivity","level":2,"score":0.3000999987125397},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2808000147342682},{"id":"https://openalex.org/C85725439","wikidata":"https://www.wikidata.org/wiki/Q466686","display_name":"Anisotropy","level":2,"score":0.2732999920845032},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.26159998774528503},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.2554999887943268}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/acs.energyfuels.6c03434","doi":"https://doi.org/10.1021/acs.energyfuels.6c03434","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.energyfuels.6c03434","pdf_url":null,"source":{"id":"https://openalex.org/S186935893","display_name":"Energy & Fuels","issn_l":"0887-0624","issn":["0887-0624","1520-5029"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","ki-jl-1","norway-1","poland-100","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Energy &amp; Fuels","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.1021/acs.energyfuels.6c03434","doi":"https://doi.org/10.1021/acs.energyfuels.6c03434","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.energyfuels.6c03434","pdf_url":null,"source":{"id":"https://openalex.org/S186935893","display_name":"Energy & Fuels","issn_l":"0887-0624","issn":["0887-0624","1520-5029"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","ki-jl-1","norway-1","poland-100","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Energy &amp; Fuels","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/13","score":0.9786999821662903,"display_name":"Climate action"}],"study_designs":[],"awards":[{"id":"https://openalex.org/G3844056309","display_name":null,"funder_award_id":"DE\u2010SC0012577","funder_id":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences"}],"funders":[{"id":"https://openalex.org/F4320309321","display_name":"Georgia Institute of Technology","ror":"https://ror.org/01zkghx44"},{"id":"https://openalex.org/F4320337480","display_name":"Basic Energy Sciences","ror":"https://ror.org/05mg91w61"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":41,"referenced_works":["https://openalex.org/W1135851971","https://openalex.org/W1768063995","https://openalex.org/W1986223744","https://openalex.org/W2002405030","https://openalex.org/W2004167300","https://openalex.org/W2015215675","https://openalex.org/W2018451338","https://openalex.org/W2019832034","https://openalex.org/W2022093214","https://openalex.org/W2036074126","https://openalex.org/W2039241045","https://openalex.org/W2045995555","https://openalex.org/W2051606057","https://openalex.org/W2054533805","https://openalex.org/W2058239551","https://openalex.org/W2076949647","https://openalex.org/W2077211948","https://openalex.org/W2085189533","https://openalex.org/W2085822586","https://openalex.org/W2104943417","https://openalex.org/W2109846092","https://openalex.org/W2114234483","https://openalex.org/W2121022470","https://openalex.org/W2143412065","https://openalex.org/W2151993017","https://openalex.org/W2299058209","https://openalex.org/W2309439796","https://openalex.org/W2313025981","https://openalex.org/W2320555717","https://openalex.org/W2508859475","https://openalex.org/W2797817555","https://openalex.org/W2806520197","https://openalex.org/W2811132538","https://openalex.org/W3125640201","https://openalex.org/W4386530622","https://openalex.org/W4390498434","https://openalex.org/W4399365232","https://openalex.org/W4401585463","https://openalex.org/W4411780507","https://openalex.org/W4416291684","https://openalex.org/W4416670700"],"related_works":["https://openalex.org/W4386530622","https://openalex.org/W4411780507","https://openalex.org/W7204940363","https://openalex.org/W3125640201","https://openalex.org/W4399365232","https://openalex.org/W4416291684","https://openalex.org/W4417450611","https://openalex.org/W7127106931","https://openalex.org/W4385267366","https://openalex.org/W2589738926"],"abstract_inverted_index":{"Abstract":[0],"Direct":[1],"air":[2],"capture":[3],"(DAC)":[4],"using":[5],"amine-functionalized":[6],"solid":[7],"sorbents":[8],"has":[9],"emerged":[10],"as":[11,145],"a":[12,42,171],"promising":[13],"strategy":[14],"for":[15,86,92,151],"mitigating":[16],"atmospheric":[17],"CO2":[18,112,153,176,200,231,237],"emissions;":[19],"however,":[20],"the":[21,146,166,180,241,254],"coupled":[22,242],"influences":[23],"of":[24,81,175,183,244,253],"polymer":[25,79,102,184,219,226,245,255],"architecture,":[26,246],"hydration,":[27,248],"and":[28,34,51,65,88,104,126,132,154,186,249],"mesopore":[29,105,157,167],"confinement":[30],"on":[31],"molecular":[32,54],"adsorption":[33,131],"transport":[35,232,238],"remain":[36],"poorly":[37],"understood.":[38],"In":[39],"this":[40],"study,":[41],"multiscale":[43],"computational":[44],"framework":[45],"combining":[46],"density":[47],"functional":[48],"theory":[49],"(DFT)":[50],"long-time":[52],"scale":[53],"dynamics":[55],"(MD)":[56],"simulations":[57],"was":[58],"employed":[59],"to":[60,95],"investigate":[61],"hyperbranched":[62,66],"poly(ethylenimine)":[63],"(HB-PEI)-":[64],"poly(propyleneimine)":[67],"(HB-PPI)-loaded":[68],"MCM-41":[69],"under":[70,156,202,233],"humid":[71,203],"DAC":[72],"conditions.":[73,204],"Thermodynamic":[74],"analysis":[75,160],"identified":[76],"energetically":[77],"favorable":[78],"loadings":[80],"approximately":[82],"34":[83],"wt":[84,90],"%":[85,91],"HB-PEI":[87,197],"37":[89],"HB-PPI,":[93],"corresponding":[94],"an":[96],"optimal":[97],"balance":[98],"among":[99],"amine-site":[100],"density,":[101],"organization,":[103],"accessibility.":[106],"Spatial":[107],"distribution":[108],"analyses":[109,138],"revealed":[110,161],"that":[111,141,224],"preferentially":[113],"accumulates":[114],"near":[115],"polymer\u2013void":[116],"interfacial":[117],"regions,":[118],"whereas":[119],"H2O":[120,155],"strongly":[121],"associates":[122],"with":[123,170,209],"silanol":[124],"groups":[125],"amine":[127],"functionalities,":[128],"inducing":[129],"competitive":[130],"humidity-dependent":[133],"structural":[134,251],"reorganization.":[135],"Pair":[136],"correlation":[137],"further":[139],"demonstrated":[140],"secondary":[142],"amines":[143],"serve":[144],"dominant":[147],"local":[148],"coordination":[149],"sites":[150],"both":[152],"confinement.":[158,235],"Transport":[159],"pronounced":[162],"anisotropic":[163],"diffusion":[164],"along":[165],"axis":[168],"together":[169],"nonmonotonic":[172],"humidity":[173],"dependence":[174],"mobility":[177,227],"arising":[178,214],"from":[179,215,240],"competing":[181],"effects":[182,243],"plasticization":[185],"H2O-induced":[187],"steric":[188,212],"obstruction.":[189],"Although":[190],"HB-PPI":[191],"exhibits":[192],"greater":[193],"intrinsic":[194,225],"segmental":[195],"mobility,":[196],"maintains":[198],"higher":[199],"diffusivity":[201],"This":[205],"behavior":[206],"is":[207],"consistent":[208],"reduced":[210],"transient":[211],"obstruction":[213],"its":[216],"more":[217],"compact":[218],"organization.":[220],"These":[221],"findings":[222],"demonstrate":[223],"alone":[228],"cannot":[229],"predict":[230],"mesoporous":[234],"Instead,":[236],"emerges":[239],"confinement,":[247],"humidity-induced":[250],"reorganization":[252],"matrix.":[256]},"counts_by_year":[],"updated_date":"2026-10-25T09:29:13.331239","created_date":"2026-09-02T00:00:00"}
