2026-04-28T08:54:48Zhttps://riubu.ubu.es/oai/request

oai:riubu.ubu.es:10259/55422024-07-24T11:47:52Zcom_10259_9476com_10259.4_106com_10259_2604col_10259_9477

Gutiérrez Vega, Alberto 271 500 0000-0003-2000-7413 Garroni, Sebastiano 227 500 0000-0001-7686-6589 Souentie, Stamatios 41cdb279-18b0-4684-abf4-9d55894ace17 500 Cuesta López, Santiago 133 500 0000-0002-7401-3889 Yakoumis, Iakovos 764daf1c-852c-4c9d-b0cb-767b90195cf9 500 Aparicio Martínez, Santiago 30 500 0000-0001-9996-2426 2020-11-04T13:02:58Z 2020-11-04T13:02:58Z 2018-10 0743-7463 http://hdl.handle.net/10259/5542 10.1021/acs.langmuir.8b02907 1520-5827 The properties and structure of relevant interfaces involving molten alkali carbonates are studied using molecular dynamics simulation. Lithium carbonate and the Li/Na/K carbonate eutectic mixture are considered. Gas phases composed of pure CO2 or a model flue gas mixture are analyzed. Similarly, the adsorption of these gas phases on graphene are studied, showing competitive CO2 and N2 adsorption that develops liquid-like layers and damped oscillation behavior for density. The interaction of the studied carbonates with graphene is also characterized by development of adsorption layers through strong graphene–carbonate interactions and the development of hexagonal lattice arrangements, especially for lithium carbonate. The development of molten salts–vacuum interfaces is also considered, analyzing the ionic rearrangement in the interfacial region. The behavior of the selected gas phases on top of molten alkyl carbonate is also studied, showing the preferential adsorption of CO2 molecules when flue gases are considered. European Union’s H2020- MSCA-RISE-2016-CO2MPRISE-734873 application/pdf eng American Chemical Society Langmuir. 2020, V. 34, n. 23, p. 13065–13076 https://doi.org/10.1021/acs.langmuir.8b02907 info:eu-repo/grantAgreement/EC/H2020/MSCA-RISE-2016-CO2MPRISE-734873 Interfaces Layers Molecules Two dimensional materials Mixtures Química física Chemistry, Physical and theoretical Theoretical study on molten alkali carbonate interfaces info:eu-repo/semantics/article info:eu-repo/semantics/submittedVersion info:eu-repo/semantics/openAccess Langmuir 34 43 13065 13076 TEXT Gutierrez-langmuir_2018.pdf.txt Gutierrez-langmuir_2018.pdf.txt Extracted text text/plain 56503 https://riubu.ubu.es/bitstream/10259/5542/4/Gutierrez-langmuir_2018.pdf.txt 9428484a4c2e7c95f947c36b9584c4ea MD5 4 THUMBNAIL Gutierrez-langmuir_2018.pdf.jpg Gutierrez-langmuir_2018.pdf.jpg IM Thumbnail image/jpeg 4480 https://riubu.ubu.es/bitstream/10259/5542/3/Gutierrez-langmuir_2018.pdf.jpg 0bac22256f533f99211637ed1d931a4d MD5 3 LICENSE license.txt license.txt text/plain; charset=utf-8 998 https://riubu.ubu.es/bitstream/10259/5542/2/license.txt aa90105e1c90a1b4fe810649aa967b7d MD5 2 ORIGINAL Gutierrez-langmuir_2018.pdf Gutierrez-langmuir_2018.pdf application/pdf 4088878 https://riubu.ubu.es/bitstream/10259/5542/1/Gutierrez-langmuir_2018.pdf f147c9016dba3d739b6decffe987f267 MD5 1 10259/5542 oai:riubu.ubu.es:10259/5542 2024-07-24 13:47:52.79 Repositorio Institucional de la Universidad de Burgos bubrep@ubu.es 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