{"id":"https://openalex.org/W4296809114","doi":"https://doi.org/10.1021/acs.jcim.2c00579","title":"The Effect of Surface Composition on the Selective Capture of Atmospheric CO<sub>2</sub> by ZIF Nanoparticles: The Case of ZIF-8","display_name":"The Effect of Surface Composition on the Selective Capture of Atmospheric CO<sub>2</sub> by ZIF Nanoparticles: The Case of ZIF-8","publication_year":2022,"publication_date":"2022-09-23","ids":{"openalex":"https://openalex.org/W4296809114","doi":"https://doi.org/10.1021/acs.jcim.2c00579","pmid":"https://pubmed.ncbi.nlm.nih.gov/36149374"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c00579","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00579","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.2c00579","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","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":true,"oa_status":"hybrid","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.2c00579","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5013720689","display_name":"A.C. Vendite","orcid":"https://orcid.org/0000-0001-5859-9018"},"institutions":[{"id":"https://openalex.org/I17974374","display_name":"Universidade de S\u00e3o Paulo","ror":"https://ror.org/036rp1748","country_code":"BR","type":"education","lineage":["https://openalex.org/I17974374"]},{"id":"https://openalex.org/I4210099176","display_name":"Universidade Cidade de S\u00e3o Paulo","ror":"https://ror.org/012gg9483","country_code":"BR","type":"education","lineage":["https://openalex.org/I4210099176"]}],"countries":["BR"],"is_corresponding":true,"raw_author_name":"Alexsander C. Vendite","raw_affiliation_strings":["Instituto de F\u00edsica, Universidade de S\u00e3o Paulo, Cidade Universit\u00e1ria, S\u00e3o Paulo 05508-090, Brazil"],"affiliations":[{"raw_affiliation_string":"Instituto de F\u00edsica, Universidade de S\u00e3o Paulo, Cidade Universit\u00e1ria, S\u00e3o Paulo 05508-090, Brazil","institution_ids":["https://openalex.org/I4210099176","https://openalex.org/I17974374"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086065566","display_name":"Thereza A. Soares","orcid":"https://orcid.org/0000-0002-5891-6906"},"institutions":[{"id":"https://openalex.org/I4210099176","display_name":"Universidade Cidade de S\u00e3o Paulo","ror":"https://ror.org/012gg9483","country_code":"BR","type":"education","lineage":["https://openalex.org/I4210099176"]},{"id":"https://openalex.org/I17974374","display_name":"Universidade de S\u00e3o Paulo","ror":"https://ror.org/036rp1748","country_code":"BR","type":"education","lineage":["https://openalex.org/I17974374"]},{"id":"https://openalex.org/I184942183","display_name":"University of Oslo","ror":"https://ror.org/01xtthb56","country_code":"NO","type":"education","lineage":["https://openalex.org/I184942183"]}],"countries":["BR","NO"],"is_corresponding":false,"raw_author_name":"Thereza A. Soares","raw_affiliation_strings":["Hylleraas Centre for Quantum Molecular Sciences, University of Oslo, 0315 Oslo, Norway","Instituto de F\u00edsica, Universidade de S\u00e3o Paulo, Cidade Universit\u00e1ria, S\u00e3o Paulo 05508-090, Brazil"],"affiliations":[{"raw_affiliation_string":"Hylleraas Centre for Quantum Molecular Sciences, University of Oslo, 0315 Oslo, Norway","institution_ids":["https://openalex.org/I184942183"]},{"raw_affiliation_string":"Instituto de F\u00edsica, Universidade de S\u00e3o Paulo, Cidade Universit\u00e1ria, S\u00e3o Paulo 05508-090, Brazil","institution_ids":["https://openalex.org/I4210099176","https://openalex.org/I17974374"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5049694823","display_name":"Kaline Coutinho","orcid":"https://orcid.org/0000-0002-7586-3324"},"institutions":[{"id":"https://openalex.org/I17974374","display_name":"Universidade de S\u00e3o Paulo","ror":"https://ror.org/036rp1748","country_code":"BR","type":"education","lineage":["https://openalex.org/I17974374"]},{"id":"https://openalex.org/I4210099176","display_name":"Universidade Cidade de S\u00e3o Paulo","ror":"https://ror.org/012gg9483","country_code":"BR","type":"education","lineage":["https://openalex.org/I4210099176"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Kaline Coutinho","raw_affiliation_strings":["Instituto de F\u00edsica, Universidade de S\u00e3o Paulo, Cidade Universit\u00e1ria, S\u00e3o Paulo 05508-090, Brazil"],"affiliations":[{"raw_affiliation_string":"Instituto de F\u00edsica, Universidade de S\u00e3o Paulo, Cidade Universit\u00e1ria, S\u00e3o Paulo 05508-090, Brazil","institution_ids":["https://openalex.org/I4210099176","https://openalex.org/I17974374"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5013720689"],"corresponding_institution_ids":["https://openalex.org/I17974374","https://openalex.org/I4210099176"],"apc_list":null,"apc_paid":null,"fwci":1.5123,"has_fulltext":false,"cited_by_count":22,"citation_normalized_percentile":{"value":0.81491018,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":100},"biblio":{"volume":"62","issue":"24","first_page":"6530","last_page":"6543"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10096","display_name":"Metal-Organic Frameworks: Synthesis and Applications","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/T10096","display_name":"Metal-Organic Frameworks: Synthesis and Applications","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/T12038","display_name":"Covalent Organic Framework Applications","score":0.9983999729156494,"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/T10967","display_name":"Carbon Dioxide Capture Technologies","score":0.9966999888420105,"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/zeolitic-imidazolate-framework","display_name":"Zeolitic imidazolate framework","score":0.8005743026733398},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.7269250750541687},{"id":"https://openalex.org/keywords/nanoparticle","display_name":"Nanoparticle","score":0.6752430200576782},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.6649770736694336},{"id":"https://openalex.org/keywords/imidazolate","display_name":"Imidazolate","score":0.5286427140235901},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.49246129393577576},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.45584219694137573},{"id":"https://openalex.org/keywords/surface-charge","display_name":"Surface charge","score":0.4423254728317261},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3585190773010254},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.35068953037261963},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.3325921297073364},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.24135646224021912},{"id":"https://openalex.org/keywords/adsorption","display_name":"Adsorption","score":0.20951640605926514},{"id":"https://openalex.org/keywords/metal-organic-framework","display_name":"Metal-organic framework","score":0.18035635352134705},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.1226954460144043}],"concepts":[{"id":"https://openalex.org/C27983359","wikidata":"https://www.wikidata.org/wiki/Q8069274","display_name":"Zeolitic imidazolate framework","level":4,"score":0.8005743026733398},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7269250750541687},{"id":"https://openalex.org/C155672457","wikidata":"https://www.wikidata.org/wiki/Q61231","display_name":"Nanoparticle","level":2,"score":0.6752430200576782},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.6649770736694336},{"id":"https://openalex.org/C2780596747","wikidata":"https://www.wikidata.org/wiki/Q21099655","display_name":"Imidazolate","level":2,"score":0.5286427140235901},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.49246129393577576},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.45584219694137573},{"id":"https://openalex.org/C2780358262","wikidata":"https://www.wikidata.org/wiki/Q1540423","display_name":"Surface charge","level":2,"score":0.4423254728317261},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3585190773010254},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.35068953037261963},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3325921297073364},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.24135646224021912},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.20951640605926514},{"id":"https://openalex.org/C179366358","wikidata":"https://www.wikidata.org/wiki/Q909212","display_name":"Metal-organic framework","level":3,"score":0.18035635352134705},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.1226954460144043}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.2c00579","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00579","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.2c00579","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:36149374","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36149374","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},{"id":"pmh:oai:pubmedcentral.nih.gov:9795550","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/9795550","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},{"id":"pmh:oai:www.duo.uio.no:10852/100951","is_oa":true,"landing_page_url":"http://hdl.handle.net/10852/100951","pdf_url":null,"source":{"id":"https://openalex.org/S4306401717","display_name":"Duo Research Archive (University of Oslo)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I184942183","host_organization_name":"University of Oslo","host_organization_lineage":["https://openalex.org/I184942183"],"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":"1549-9596","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.2c00579","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00579","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.2c00579","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation","score":0.5899999737739563}],"awards":[{"id":"https://openalex.org/G2038588383","display_name":null,"funder_award_id":"2019/08465-9","funder_id":"https://openalex.org/F4320320997","funder_display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo"},{"id":"https://openalex.org/G2971755827","display_name":null,"funder_award_id":"2021/09016-3","funder_id":"https://openalex.org/F4320320997","funder_display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo"},{"id":"https://openalex.org/G3559446800","display_name":null,"funder_award_id":"2017/11631-2","funder_id":"https://openalex.org/F4320320997","funder_display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo"},{"id":"https://openalex.org/G4742537720","display_name":null,"funder_award_id":"2021/04283-3","funder_id":"https://openalex.org/F4320320997","funder_display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo"},{"id":"https://openalex.org/G481740877","display_name":null,"funder_award_id":"262695","funder_id":"https://openalex.org/F4320323299","funder_display_name":"Norges Forskningsr\u00e5d"},{"id":"https://openalex.org/G7190419378","display_name":null,"funder_award_id":"BioComp 23038.004630/2014-35","funder_id":"https://openalex.org/F4320321091","funder_display_name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior"},{"id":"https://openalex.org/G8029388534","display_name":null,"funder_award_id":"INCT-Fx 465259/2014-6","funder_id":"https://openalex.org/F4320322025","funder_display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico"}],"funders":[{"id":"https://openalex.org/F4320320997","display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo","ror":"https://ror.org/02ddkpn78"},{"id":"https://openalex.org/F4320321091","display_name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior","ror":"https://ror.org/00x0ma614"},{"id":"https://openalex.org/F4320322025","display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","ror":"https://ror.org/03swz6y49"},{"id":"https://openalex.org/F4320323299","display_name":"Norges Forskningsr\u00e5d","ror":"https://ror.org/00epmv149"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4296809114.pdf","grobid_xml":"https://content.openalex.org/works/W4296809114.grobid-xml"},"referenced_works_count":78,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1540226027","https://openalex.org/W1965803603","https://openalex.org/W1969497848","https://openalex.org/W1970144466","https://openalex.org/W1970252296","https://openalex.org/W1981368803","https://openalex.org/W1986022082","https://openalex.org/W1988625937","https://openalex.org/W1989060947","https://openalex.org/W2001037711","https://openalex.org/W2003370141","https://openalex.org/W2007060296","https://openalex.org/W2012219400","https://openalex.org/W2013932249","https://openalex.org/W2014166972","https://openalex.org/W2020039565","https://openalex.org/W2023399163","https://openalex.org/W2027581042","https://openalex.org/W2028182782","https://openalex.org/W2030055363","https://openalex.org/W2030971064","https://openalex.org/W2038440906","https://openalex.org/W2039141427","https://openalex.org/W2045536087","https://openalex.org/W2046138316","https://openalex.org/W2047807446","https://openalex.org/W2049475242","https://openalex.org/W2051958965","https://openalex.org/W2053557914","https://openalex.org/W2057477511","https://openalex.org/W2068410696","https://openalex.org/W2071406519","https://openalex.org/W2079877060","https://openalex.org/W2080316712","https://openalex.org/W2088052198","https://openalex.org/W2090358874","https://openalex.org/W2090461840","https://openalex.org/W2116435405","https://openalex.org/W2116859130","https://openalex.org/W2128572087","https://openalex.org/W2139482086","https://openalex.org/W2143981217","https://openalex.org/W2148941593","https://openalex.org/W2151334055","https://openalex.org/W2156744538","https://openalex.org/W2163535530","https://openalex.org/W2249132125","https://openalex.org/W2257231359","https://openalex.org/W2294418025","https://openalex.org/W2313411230","https://openalex.org/W2316918399","https://openalex.org/W2317004216","https://openalex.org/W2317965498","https://openalex.org/W2322473624","https://openalex.org/W2324486822","https://openalex.org/W2325528214","https://openalex.org/W2328546001","https://openalex.org/W2417526574","https://openalex.org/W2420473182","https://openalex.org/W2486273941","https://openalex.org/W2517213317","https://openalex.org/W2528180260","https://openalex.org/W2548563831","https://openalex.org/W2600840836","https://openalex.org/W2766413481","https://openalex.org/W2885063588","https://openalex.org/W2900215831","https://openalex.org/W2906140630","https://openalex.org/W2991188715","https://openalex.org/W3032745129","https://openalex.org/W3098373786","https://openalex.org/W3196254488","https://openalex.org/W4213228987","https://openalex.org/W4220731363","https://openalex.org/W4240035468","https://openalex.org/W4251723943","https://openalex.org/W6695871661"],"related_works":["https://openalex.org/W4387704490","https://openalex.org/W2085675301","https://openalex.org/W4293661148","https://openalex.org/W3041814271","https://openalex.org/W2001037711","https://openalex.org/W2037278963","https://openalex.org/W2073178380","https://openalex.org/W3118204064","https://openalex.org/W2622916558","https://openalex.org/W1998167445"],"abstract_inverted_index":{"We":[0],"performed":[1,249],"theoretical":[2],"studies":[3],"of":[4,54,57,70,81,92,119,129,161,175,229,240,243,318,328],"CO<sub>2</sub>":[5,155,276,283,290,306,329],"capture":[6,284,307,327],"in":[7,31,51,74,97,285,312],"atmospheric":[8,313,320,332],"conditions":[9,338],"by":[10,46,308,343],"the":[11,32,52,82,98,120,127,130,134,158,172,176,179,192,215,219,223,227,233,237,258,273,279,286,294,300,319,331],"zeolitic":[12],"imidazolate":[13,234],"framework-8":[14],"(ZIF-8)":[15],"via":[16],"classical":[17,26],"Monte":[18],"Carlo":[19],"(MC)":[20],"simulations":[21,30],"with":[22,133,138,197,232],"Metropolis":[23],"sampling":[24],"and":[25,34,37,62,72,94,112,143,165,189,210,246,262,278,289,299,339],"molecular":[27,145],"dynamics":[28,146],"(MD)":[29],"NVT":[33],"NPT":[35],"ensembles":[36],"different":[38],"thermodynamic":[39,337],"conditions.":[40],"The":[41],"ZIF-8":[42,135,152,195,217,309,326],"framework":[43,83,259,280],"was":[44,85,123,149,266],"described":[45],"varying":[47],"unit":[48],"cell":[49],"dimensions":[50],"presence":[53],"pure":[55],"gases":[56],"CO<sub>2</sub>,":[58,188],"N<sub>2</sub>,":[59,162,190],"O<sub>2</sub>,":[60,163],"Ar,":[61,164],"H<sub>2</sub>O":[63],"steam":[64,245],"as":[65,67,105],"well":[66],"binary":[68,241],"mixtures":[69,242],"CO<sub>2</sub>:N<sub>2</sub>":[71],"CO<sub>2</sub>:H<sub>2</sub>O":[73],"s":[75],"1:1":[76],"concentration.":[77],"Different":[78],"chemical":[79],"compositions":[80],"surface":[84,101,121,136],"considered":[86],"to":[87,125,157,171,226,250],"provide":[88],"an":[89],"accurate":[90],"treatment":[91],"charge":[93,95],"distribution":[96],"nanoparticle.":[99],"Hence,":[100],"groups":[102,235],"were":[103,248],"represented":[104],"unsaturated":[106],"zinc":[107],"atom":[108],"(Zn<sup>+2</sup>),":[109],"2-methylimidazole":[110,114],"(mImH),":[111],"deprotonated":[113],"(mIm<sup>-</sup>).":[115],"Force":[116],"field":[117],"reparameterization":[118],"sites":[122],"required":[124],"reproduce":[126],"interactions":[128,224],"gas":[131],"molecules":[132,168,205,221,256,270,277,291,298],"consistent":[137],"quantum":[139],"mechanics":[140],"(QM)":[141],"calculations":[142],"Born-Oppenheimer":[144],"(BOMD).":[147],"It":[148,265,322],"observed":[150],"that":[151,268,305,325],"selectively":[153],"captures":[154],"due":[156,225],"negligible":[159],"concentrations":[160],"H<sub>2</sub>O.":[166],"These":[167,302],"spontaneously":[169],"migrate":[170],"inner":[173],"pores":[174],"framework.":[177,301],"At":[178],"surface,":[180,281],"there":[181],"is":[182,310,334],"a":[183,198],"competitive":[184],"interaction":[185,274,295],"between":[186,254,275,296],"H<sub>2</sub>O,":[187],"for":[191,203,257],"positively":[193,260],"charged":[194,261],"nanoparticle":[196],"large":[199],"binding":[200,252],"energy":[201],"advantage":[202],"water":[204,220,269],"(on":[206],"average":[207],"-62,":[208],"-15,":[209],"-8":[211],"kcal/mol":[212],"respectively).":[213],"For":[214],"neutral":[216,263],"nanoparticle,":[218],"dominate":[222],"occurrence":[228],"hydrogen":[230],"bond":[231],"at":[236],"surface.":[238],"Simulations":[239],"CO<sub>2</sub>/water":[244],"CO<sub>2</sub>/N<sub>2</sub>":[247],"investigate":[251],"competition":[253],"these":[255],"surfaces.":[264],"found":[267],"drastically":[271],"block":[272,293],"decreasing":[282,344],"central":[287],"pore,":[288],"fully":[292],"N<sub>2</sub>":[297],"findings":[303],"show":[304],"possible":[311],"environments":[314],"only":[315],"upon":[316],"dehydration":[317],"gas.":[321],"further":[323],"shows":[324],"from":[330],"environment":[333],"dependent":[335],"on":[336],"can":[340],"be":[341],"increased":[342],"temperature":[345],"and/or":[346],"increasing":[347],"pressure.":[348]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":10},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":1}],"updated_date":"2026-03-03T08:47:05.690250","created_date":"2025-10-10T00:00:00"}
