{"id":"https://openalex.org/W3135094979","doi":"https://doi.org/10.1021/acs.jcim.0c01386","title":"Quantitative Kinetic Model of CO<sub>2</sub> Absorption in Aqueous Tertiary Amine Solvents","display_name":"Quantitative Kinetic Model of CO<sub>2</sub> Absorption in Aqueous Tertiary Amine Solvents","publication_year":2021,"publication_date":"2021-03-12","ids":{"openalex":"https://openalex.org/W3135094979","doi":"https://doi.org/10.1021/acs.jcim.0c01386","mag":"3135094979","pmid":"https://pubmed.ncbi.nlm.nih.gov/33709702"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.0c01386","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c01386","pdf_url":null,"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":null,"license_id":null,"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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5051582716","display_name":"Xavier Rozanska","orcid":"https://orcid.org/0000-0001-9174-562X"},"institutions":[{"id":"https://openalex.org/I4210129840","display_name":"Materials Design (France)","ror":"https://ror.org/03g1x1714","country_code":"FR","type":"company","lineage":["https://openalex.org/I4210129840"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Xavier Rozanska","raw_affiliation_strings":["Materials Design SARL, 42 avenue Verdier, 92120 Montrouge, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Materials Design SARL, 42 avenue Verdier, 92120 Montrouge, France","institution_ids":["https://openalex.org/I4210129840"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034191264","display_name":"E. Wimmer","orcid":"https://orcid.org/0000-0002-7079-9589"},"institutions":[{"id":"https://openalex.org/I4210129840","display_name":"Materials Design (France)","ror":"https://ror.org/03g1x1714","country_code":"FR","type":"company","lineage":["https://openalex.org/I4210129840"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Erich Wimmer","raw_affiliation_strings":["Materials Design SARL, 42 avenue Verdier, 92120 Montrouge, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Materials Design SARL, 42 avenue Verdier, 92120 Montrouge, France","institution_ids":["https://openalex.org/I4210129840"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5020898077","display_name":"Fr\u00e9d\u00e9rick de Meyer","orcid":"https://orcid.org/0000-0001-6717-1419"},"institutions":[{"id":"https://openalex.org/I103084370","display_name":"Total (France)","ror":"https://ror.org/04sk34n56","country_code":"FR","type":"company","lineage":["https://openalex.org/I103084370"]},{"id":"https://openalex.org/I2746051580","display_name":"Universit\u00e9 Paris Sciences et Lettres","ror":"https://ror.org/013cjyk83","country_code":"FR","type":"education","lineage":["https://openalex.org/I2746051580"]},{"id":"https://openalex.org/I70768539","display_name":"\u00c9cole Nationale Sup\u00e9rieure des Mines de Paris","ror":"https://ror.org/04y8cs423","country_code":"FR","type":"education","lineage":["https://openalex.org/I190752583","https://openalex.org/I2746051580","https://openalex.org/I70768539"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Fr\u00e9d\u00e9rick de Meyer","raw_affiliation_strings":["MINES ParisTech, PSL University, Centre de thermodynamique des proc\u00e9d\u00e9s (CTP), 35 rue St Honor\u00e9, 77300 Fontainebleau, France","TOTAL SE, Total Exploration Production, Liquefied Natural Gas \u2212 Acid Gas Entity, CCUS R&D Program, 2 Place Jean Milier, 92078 Paris, France"],"raw_orcid":"https://orcid.org/0000-0001-6717-1419","affiliations":[{"raw_affiliation_string":"MINES ParisTech, PSL University, Centre de thermodynamique des proc\u00e9d\u00e9s (CTP), 35 rue St Honor\u00e9, 77300 Fontainebleau, France","institution_ids":["https://openalex.org/I2746051580","https://openalex.org/I70768539"]},{"raw_affiliation_string":"TOTAL SE, Total Exploration Production, Liquefied Natural Gas \u2212 Acid Gas Entity, CCUS R&D Program, 2 Place Jean Milier, 92078 Paris, France","institution_ids":["https://openalex.org/I103084370"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5020898077"],"corresponding_institution_ids":["https://openalex.org/I103084370","https://openalex.org/I2746051580","https://openalex.org/I70768539"],"apc_list":null,"apc_paid":null,"fwci":2.7094,"has_fulltext":false,"cited_by_count":39,"citation_normalized_percentile":{"value":0.90131992,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":97,"max":100},"biblio":{"volume":"61","issue":"4","first_page":"1814","last_page":"1824"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10967","display_name":"Carbon Dioxide Capture Technologies","score":0.9997000098228455,"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":0.9997000098228455,"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/T11784","display_name":"CO2 Reduction Techniques and Catalysts","score":0.9858999848365784,"subfield":{"id":"https://openalex.org/subfields/2105","display_name":"Renewable Energy, Sustainability and the Environment"},"field":{"id":"https://openalex.org/fields/21","display_name":"Energy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11362","display_name":"Membrane Separation and Gas Transport","score":0.9857000112533569,"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/solvation","display_name":"Solvation","score":0.8544701933860779},{"id":"https://openalex.org/keywords/amine-gas-treating","display_name":"Amine gas treating","score":0.8260320425033569},{"id":"https://openalex.org/keywords/aqueous-solution","display_name":"Aqueous solution","score":0.7979021072387695},{"id":"https://openalex.org/keywords/absorption","display_name":"Absorption (acoustics)","score":0.7145130634307861},{"id":"https://openalex.org/keywords/tertiary-amine","display_name":"Tertiary amine","score":0.7100951671600342},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6650902628898621},{"id":"https://openalex.org/keywords/solvent","display_name":"Solvent","score":0.526057243347168},{"id":"https://openalex.org/keywords/gibbs-free-energy","display_name":"Gibbs free energy","score":0.4284753203392029},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.33315736055374146},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.31896328926086426},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.19908469915390015},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.19813477993011475}],"concepts":[{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.8544701933860779},{"id":"https://openalex.org/C131779359","wikidata":"https://www.wikidata.org/wiki/Q471875","display_name":"Amine gas treating","level":2,"score":0.8260320425033569},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.7979021072387695},{"id":"https://openalex.org/C125287762","wikidata":"https://www.wikidata.org/wiki/Q1758948","display_name":"Absorption (acoustics)","level":2,"score":0.7145130634307861},{"id":"https://openalex.org/C3018358672","wikidata":"https://www.wikidata.org/wiki/Q167198","display_name":"Tertiary amine","level":2,"score":0.7100951671600342},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6650902628898621},{"id":"https://openalex.org/C2780471494","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent","level":2,"score":0.526057243347168},{"id":"https://openalex.org/C146477669","wikidata":"https://www.wikidata.org/wiki/Q334631","display_name":"Gibbs free energy","level":2,"score":0.4284753203392029},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.33315736055374146},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.31896328926086426},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.19908469915390015},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.19813477993011475},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D000588","descriptor_name":"Amines","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000588","descriptor_name":"Amines","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000588","descriptor_name":"Amines","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002245","descriptor_name":"Carbon Dioxide","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002245","descriptor_name":"Carbon Dioxide","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002245","descriptor_name":"Carbon Dioxide","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.0c01386","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c01386","pdf_url":null,"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:33709702","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33709702","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}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","score":0.8299999833106995,"id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320324219","display_name":"Total","ror":"https://ror.org/04sk34n56"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":70,"referenced_works":["https://openalex.org/W392216590","https://openalex.org/W762353795","https://openalex.org/W1978607450","https://openalex.org/W1984854950","https://openalex.org/W1987087628","https://openalex.org/W1987327282","https://openalex.org/W1987702006","https://openalex.org/W1993624656","https://openalex.org/W1997151511","https://openalex.org/W1998162823","https://openalex.org/W2000702472","https://openalex.org/W2011215428","https://openalex.org/W2013295932","https://openalex.org/W2015132393","https://openalex.org/W2019465613","https://openalex.org/W2020463771","https://openalex.org/W2023271753","https://openalex.org/W2024874490","https://openalex.org/W2026467865","https://openalex.org/W2033990154","https://openalex.org/W2035025779","https://openalex.org/W2041572816","https://openalex.org/W2055563809","https://openalex.org/W2055914734","https://openalex.org/W2056139823","https://openalex.org/W2058287541","https://openalex.org/W2058640448","https://openalex.org/W2059281497","https://openalex.org/W2072976471","https://openalex.org/W2073328513","https://openalex.org/W2077717898","https://openalex.org/W2079280953","https://openalex.org/W2080695842","https://openalex.org/W2083702050","https://openalex.org/W2086957099","https://openalex.org/W2089049959","https://openalex.org/W2089545684","https://openalex.org/W2094642658","https://openalex.org/W2095474273","https://openalex.org/W2100030276","https://openalex.org/W2127457467","https://openalex.org/W2130841910","https://openalex.org/W2131733260","https://openalex.org/W2142034619","https://openalex.org/W2145647801","https://openalex.org/W2163430576","https://openalex.org/W2169527365","https://openalex.org/W2170186724","https://openalex.org/W2191207305","https://openalex.org/W2245536351","https://openalex.org/W2328105223","https://openalex.org/W2332404498","https://openalex.org/W2475857747","https://openalex.org/W2531702047","https://openalex.org/W2583776930","https://openalex.org/W2593791119","https://openalex.org/W2604242235","https://openalex.org/W2615149333","https://openalex.org/W2752736393","https://openalex.org/W2773189819","https://openalex.org/W2793396277","https://openalex.org/W2925759056","https://openalex.org/W2942524808","https://openalex.org/W2957210947","https://openalex.org/W3012349197","https://openalex.org/W3037681052","https://openalex.org/W4234347480","https://openalex.org/W4244370844","https://openalex.org/W4256256524","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W1992862705","https://openalex.org/W2091295945","https://openalex.org/W1991995101","https://openalex.org/W2412640857","https://openalex.org/W1987141589","https://openalex.org/W2007223930","https://openalex.org/W4392640625","https://openalex.org/W1966337006","https://openalex.org/W1999612518","https://openalex.org/W2094633004"],"abstract_inverted_index":{"Aqueous":[0],"tertiary":[1,31,51,131],"amine":[2,32,132,232,266],"solutions":[3,33,267],"are":[4,15,196,286],"increasingly":[5],"used":[6],"in":[7,38,144,229,234,264],"industrial":[8],"CO":[9,26,45,55,96,125,154,170,212,227,261,280,295],"2":[10,27,46,56,97,126,155,213,228,262,281,296],"capture":[11],"operations":[12],"because":[13],"they":[14,40],"more":[16],"energy-efficient":[17],"than":[18,249],"primary":[19],"or":[20],"secondary":[21],"amines":[22,52,185],"and":[23,66,174,268],"demonstrate":[24],"higher":[25],"absorption":[28,47,122,225,239,263,277,297],"capacity.":[29],"Yet,":[30],"have":[34,43,63],"a":[35,64,115,182,245,301],"significant":[36],"drawback":[37],"that":[39,53],"tend":[41],"to":[42,62,76,136,236,288],"lower":[44],"rates.":[48],"To":[49],"identify":[50],"absorb":[54],"faster,":[57],"it":[58],"would":[59],"be":[60],"efficacious":[61],"quantitative":[65,302],"predictive":[67],"model":[68,111,243],"of":[69,95,108,120,124,153,169,183,189,205,209,211,224,226,258,279,294,304],"the":[70,93,109,121,137,142,146,151,162,165,179,184,187,206,238,255,276,290],"rate-controlling":[71],"processes.":[72],"Despite":[73],"numerous":[74],"attempts":[75],"date,":[77],"this":[78,88],"goal":[79,89],"has":[80],"been":[81],"elusive.":[82],"The":[83,106,134,202],"present":[84],"computational":[85],"approach":[86,303],"achieves":[87,244],"by":[90],"focusing":[91],"on":[92],"reaction":[94,152,210],"with":[98,156,214,219],"OH":[99,157,172,190],"\u2013":[100,104,158,191],"forming":[101],"HCO":[102,175],"3":[103,176],".":[105,192,282],"performance":[107],"resulting":[110],"is":[112,141,159,217],"demonstrated":[113],"for":[114,127,150,254,260,275],"consistent":[116],"experimental":[117,203,292],"data":[118],"set":[119],"rates":[123,223],"24":[128],"different":[129],"aqueous":[130,231,265],"solvents.":[133],"key":[135],"new":[138],"model\u2019s":[139],"success":[140],"manner":[143],"which":[145],"free":[147,167,207,256],"energy":[148,208],"barrier":[149],"evaluated":[160],"from":[161,198],"differences":[163],"among":[164],"solvation":[166,194],"energies":[168,195,257],"2,":[171],"\u2013,":[173,177],"while":[178],"p":[180],"K":[181],"controls":[186],"concentration":[188],"These":[193],"obtained":[197],"molecular":[199],"dynamics":[200],"simulations.":[201],"value":[204],"pure":[215],"water":[216],"combined":[218],"information":[220],"about":[221],"measured":[222],"an":[230],"solvent":[233],"order":[235],"calibrate":[237],"rate":[240,278],"model.":[241],"This":[242],"relative":[246],"accuracy":[247],"better":[248],"0.1":[250],"kJ":[251],"mol":[252],"\u20131":[253,272,274],"activation":[259],"0.07":[269],"g":[270],"L":[271],"min":[273],"Such":[283],"high":[284],"accuracies":[285],"necessary":[287],"predict":[289],"correct":[291],"ranking":[293],"rates,":[298],"thus":[299],"providing":[300],"practical":[305],"interest.":[306]},"counts_by_year":[{"year":2026,"cited_by_count":7},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":9},{"year":2023,"cited_by_count":8},{"year":2022,"cited_by_count":7},{"year":2021,"cited_by_count":4}],"updated_date":"2026-08-09T07:27:16.801131","created_date":"2025-10-10T00:00:00"}