<> <http://www.w3.org/2000/01/rdf-schema#comment> "The repository administrator has not yet configured an RDF license."^^<http://www.w3.org/2001/XMLSchema#string> .
<> <http://xmlns.com/foaf/0.1/primaryTopic> <https://discovery.ucl.ac.uk/id/eprint/10194275> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://purl.org/ontology/bibo/AcademicArticle> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://purl.org/ontology/bibo/Article> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/dc/terms/title> "Gas adsorption and framework flexibility of CALF-20 explored via experiments and simulations"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/ontology/bibo/abstract> "In 2021, Svante, in collaboration with BASF, reported successful scale up of CALF-20 production, a stable MOF with high capacity for post-combustion CO2 capture which exhibits remarkable stability towards water. CALF-20’s success story in the MOF commercialisation space provides new thinking about appropriate structural and adsorptive metrics important for CO2 capture. Here, we combine atomistic-level simulations with experiments to study adsorptive properties of CALF-20 and shed light on its flexible crystal structure. We compare measured and predicted CO2 and water adsorption isotherms and explain the role of water-framework interactions and hydrogen bonding networks in CALF-20’s hydrophobic behaviour. Furthermore, regular and enhanced sampling molecular dynamics simulations are performed with both density-functional theory (DFT) and machine learning potentials (MLPs) trained to DFT energies and forces. From these simulations, the effects of adsorption-induced flexibility in CALF-20 are uncovered. We envisage this work would encourage development of other MOF materials useful for CO2 capture applications in humid conditions."^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/dc/terms/date> "2024-05-09" .
<https://discovery.ucl.ac.uk/id/document/1755495> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://purl.org/ontology/bibo/Document> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/ontology/bibo/volume> "15" .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/ontology/bibo/issue> "1" .
<https://discovery.ucl.ac.uk/id/org/ext-087b16d4eb8dd879f2b3db2c6f41bf76> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Organization> .
<https://discovery.ucl.ac.uk/id/org/ext-087b16d4eb8dd879f2b3db2c6f41bf76> <http://xmlns.com/foaf/0.1/name> "NATURE PORTFOLIO"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/dc/terms/publisher> <https://discovery.ucl.ac.uk/id/org/ext-087b16d4eb8dd879f2b3db2c6f41bf76> .
<https://discovery.ucl.ac.uk/id/publication/ext-20411723> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://purl.org/ontology/bibo/Collection> .
<https://discovery.ucl.ac.uk/id/publication/ext-20411723> <http://xmlns.com/foaf/0.1/name> "Nature Communications"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/dc/terms/isPartOf> <https://discovery.ucl.ac.uk/id/publication/ext-20411723> .
<https://discovery.ucl.ac.uk/id/publication/ext-20411723> <http://www.w3.org/2002/07/owl#sameAs> <urn:issn:20411723> .
<https://discovery.ucl.ac.uk/id/publication/ext-20411723> <http://purl.org/ontology/bibo/issn> "20411723" .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/ontology/bibo/status> <http://purl.org/ontology/bibo/status/published> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-4a47f9ba79c121ca633e6f980ea674a0> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10194275#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10194275#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_1> <https://discovery.ucl.ac.uk/id/person/ext-4a47f9ba79c121ca633e6f980ea674a0> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-55775f935c55c99f2af1520c539f9d9a> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10194275#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10194275#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_2> <https://discovery.ucl.ac.uk/id/person/ext-55775f935c55c99f2af1520c539f9d9a> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-cfd196fba8b9debfa63960a4f470cb0a> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10194275#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10194275#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_3> <https://discovery.ucl.ac.uk/id/person/ext-cfd196fba8b9debfa63960a4f470cb0a> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-5febd0b10c9bb9b190cbbca1ac1e335c> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10194275#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10194275#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_4> <https://discovery.ucl.ac.uk/id/person/ext-5febd0b10c9bb9b190cbbca1ac1e335c> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-ca71604435d2a9ff1f0560b81f8ed6c3> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10194275#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10194275#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_5> <https://discovery.ucl.ac.uk/id/person/ext-ca71604435d2a9ff1f0560b81f8ed6c3> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-551cc92cb02a316d5d45aa1545ec34fd> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10194275#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10194275#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_6> <https://discovery.ucl.ac.uk/id/person/ext-551cc92cb02a316d5d45aa1545ec34fd> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-d53693bc44ae789c02b1ad9f3b53cb24> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10194275#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10194275#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_7> <https://discovery.ucl.ac.uk/id/person/ext-d53693bc44ae789c02b1ad9f3b53cb24> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-a0de5d1625255d78cbb78fecbc3de085> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10194275#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10194275#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_8> <https://discovery.ucl.ac.uk/id/person/ext-a0de5d1625255d78cbb78fecbc3de085> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-6cbcc8a6f30073771ee14fc507fbe46d> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10194275#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10194275#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_9> <https://discovery.ucl.ac.uk/id/person/ext-6cbcc8a6f30073771ee14fc507fbe46d> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-76673a6a2ce10663eee9bde162f672d0> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10194275#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10194275#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_10> <https://discovery.ucl.ac.uk/id/person/ext-76673a6a2ce10663eee9bde162f672d0> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-117f211da7ff2a9698747760546f9c64> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10194275#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10194275#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_11> <https://discovery.ucl.ac.uk/id/person/ext-117f211da7ff2a9698747760546f9c64> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-270de8fc75f71c74ed4646816d4bee0c> .
<https://discovery.ucl.ac.uk/id/eprint/10194275> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10194275#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10194275#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_12> <https://discovery.ucl.ac.uk/id/person/ext-270de8fc75f71c74ed4646816d4bee0c> .
<https://discovery.ucl.ac.uk/id/person/ext-76673a6a2ce10663eee9bde162f672d0> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-76673a6a2ce10663eee9bde162f672d0> <http://xmlns.com/foaf/0.1/givenName> "Pierre"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-76673a6a2ce10663eee9bde162f672d0> <http://xmlns.com/foaf/0.1/familyName> "Hovington"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-76673a6a2ce10663eee9bde162f672d0> <http://xmlns.com/foaf/0.1/name> "Pierre Hovington"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-ca71604435d2a9ff1f0560b81f8ed6c3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-ca71604435d2a9ff1f0560b81f8ed6c3> <http://xmlns.com/foaf/0.1/givenName> "Racheal"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-ca71604435d2a9ff1f0560b81f8ed6c3> <http://xmlns.com/foaf/0.1/familyName> "Huynh"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-ca71604435d2a9ff1f0560b81f8ed6c3> <http://xmlns.com/foaf/0.1/name> "Racheal Huynh"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-117f211da7ff2a9698747760546f9c64> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-117f211da7ff2a9698747760546f9c64> <http://xmlns.com/foaf/0.1/givenName> "Veronique"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-117f211da7ff2a9698747760546f9c64> <http://xmlns.com/foaf/0.1/familyName> "Van Speybroeck"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-117f211da7ff2a9698747760546f9c64> <http://xmlns.com/foaf/0.1/name> "Veronique Van Speybroeck"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-5febd0b10c9bb9b190cbbca1ac1e335c> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-5febd0b10c9bb9b190cbbca1ac1e335c> <http://xmlns.com/foaf/0.1/givenName> "Ping"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-5febd0b10c9bb9b190cbbca1ac1e335c> <http://xmlns.com/foaf/0.1/familyName> "Song"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-5febd0b10c9bb9b190cbbca1ac1e335c> <http://xmlns.com/foaf/0.1/name> "Ping Song"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-a0de5d1625255d78cbb78fecbc3de085> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-a0de5d1625255d78cbb78fecbc3de085> <http://xmlns.com/foaf/0.1/givenName> "Nima"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-a0de5d1625255d78cbb78fecbc3de085> <http://xmlns.com/foaf/0.1/familyName> "Masoumifard"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-a0de5d1625255d78cbb78fecbc3de085> <http://xmlns.com/foaf/0.1/name> "Nima Masoumifard"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-270de8fc75f71c74ed4646816d4bee0c> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-270de8fc75f71c74ed4646816d4bee0c> <http://xmlns.com/foaf/0.1/givenName> "Peyman Z"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-270de8fc75f71c74ed4646816d4bee0c> <http://xmlns.com/foaf/0.1/familyName> "Moghadam"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-270de8fc75f71c74ed4646816d4bee0c> <http://xmlns.com/foaf/0.1/name> "Peyman Z Moghadam"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-d53693bc44ae789c02b1ad9f3b53cb24> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-d53693bc44ae789c02b1ad9f3b53cb24> <http://xmlns.com/foaf/0.1/givenName> "Omid"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-d53693bc44ae789c02b1ad9f3b53cb24> <http://xmlns.com/foaf/0.1/familyName> "Ghaffari-Nik"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-d53693bc44ae789c02b1ad9f3b53cb24> <http://xmlns.com/foaf/0.1/name> "Omid Ghaffari-Nik"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-55775f935c55c99f2af1520c539f9d9a> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-55775f935c55c99f2af1520c539f9d9a> <http://xmlns.com/foaf/0.1/givenName> "Ruben"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-55775f935c55c99f2af1520c539f9d9a> <http://xmlns.com/foaf/0.1/familyName> "Goeminne"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-55775f935c55c99f2af1520c539f9d9a> <http://xmlns.com/foaf/0.1/name> "Ruben Goeminne"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-551cc92cb02a316d5d45aa1545ec34fd> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-551cc92cb02a316d5d45aa1545ec34fd> <http://xmlns.com/foaf/0.1/givenName> "Omid Taheri"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-551cc92cb02a316d5d45aa1545ec34fd> <http://xmlns.com/foaf/0.1/familyName> "Qazvini"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-551cc92cb02a316d5d45aa1545ec34fd> <http://xmlns.com/foaf/0.1/name> "Omid Taheri Qazvini"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-4a47f9ba79c121ca633e6f980ea674a0> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-4a47f9ba79c121ca633e6f980ea674a0> <http://xmlns.com/foaf/0.1/givenName> "Rama"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-4a47f9ba79c121ca633e6f980ea674a0> <http://xmlns.com/foaf/0.1/familyName> "Oktavian"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-4a47f9ba79c121ca633e6f980ea674a0> <http://xmlns.com/foaf/0.1/name> "Rama Oktavian"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-cfd196fba8b9debfa63960a4f470cb0a> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-cfd196fba8b9debfa63960a4f470cb0a> <http://xmlns.com/foaf/0.1/givenName> "Lawson T"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-cfd196fba8b9debfa63960a4f470cb0a> <http://xmlns.com/foaf/0.1/familyName> "Glasby"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-cfd196fba8b9debfa63960a4f470cb0a> <http://xmlns.com/foaf/0.1/name> "Lawson T Glasby"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-6cbcc8a6f30073771ee14fc507fbe46d> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-6cbcc8a6f30073771ee14fc507fbe46d> <http://xmlns.com/foaf/0.1/givenName> "Joan L"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-6cbcc8a6f30073771ee14fc507fbe46d> <http://xmlns.com/foaf/0.1/familyName> "Cordiner"^^<http://www.w3.org/2001/XMLSchema#string> .
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