2026-10-30T16:46:18Zhttps://riubu.ubu.es/oai/request

oai:riubu.ubu.es:10259/120302026-09-09T00:05:29Zcom_10259_4323com_10259_5086com_10259_2604col_10259_4330

Aguilar Cuesta, Nuria 836 600 0000-0002-9339-4330 Benito, Cristina 5f52c122-b716-4e06-b02a-d3c0de9623b3 600 Martel Martín, Sonia 790 600 0000-0001-9080-0877 Gutiérrez Vega, Alberto 271 600 0000-0003-2000-7413 Rozas Azcona, Sara 779 600 0000-0003-2571-2971 Marcos Villa, Pedro A. 336 600 0000-0002-6890-8088 Bol Arreba, Alfredo 70 600 0000-0003-4641-4826 Atilhan, Mert 51023856-6e72-4667-b27a-fe52e5115d61 600 Aparicio Martínez, Santiago 30 600 0000-0001-9996-2426 2026-09-07T12:43:16Z 2026-09-07T12:43:16Z 2024-12 0887-0624 https://hdl.handle.net/10259/12030 10.1021/ACS.ENERGYFUELS.4C03623 1520-5029 The urge to adopt cleaner technologies drives the search for novel and sustainable materials such as Hydrophobic Natural Deep Eutectic Solvents (HNADESs), a new class of green solvents characterized by their low toxicity, biodegradability, and tunable properties, aiming to be applied in various fields for handling non-polar substances. In this work, the solubilization of hydrocarbons in type V HNADESs (non-ionic organic molecules) formed by mixing carvone, a natural monoterpenoid, with organic acids (hexanoic to decanoic acids) is examined by applying both experimental and theoretical approaches. The synthesis and physicochemical characterization of different HNADESs allowed us to tailor their properties, aiming for optimal interactions with desired hydrocarbons. The solubilization of hydrocarbons in CAR:C10AC (1:1) HNADES is evaluated in terms of HNADES content, temperature, and the structure of the hydrocarbon itself (C6, C10, and C14 being the selected ones). To gain deeper insights into the underlying mechanisms of interactions between the solvents and the alkanes, a comprehensive multiscale computational study was carried out to analyze the nature of the interactions, the changes upon formation of HNADESs and hydrocarbon solubilization in the fluid’s nanostructure, and the possible toxicological effects of the solvents. The findings hold the potential to significantly impact the realm of hydrocarbon exploration and utilization. This work was funded by the European Union (Horizon 2020 program, project WORLD: H2020-MSCA-RISE-2019-WORLD-GA-873005). The authors also acknowledge SCAYLE (Supercomputación Castilla y León, Spain) for providing supercomputing facilities. The statements made herein are solely the responsibility of the authors. application/pdf eng ACS Publications Energy and Fuels. 2024. V. 38, n. 24, p. 23633-23653 https://doi.org/10.1021/acs.energyfuels.4c03623 Atribución 4.0 Internacional http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess Noncovalent interactions Hydrocarbons Molecules Mixtures Molecular interactions Ácidos grasos Fatty acids Insights into Carvone: Fatty Acid Hydrophobic NADES for Alkane Solubilization info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Energy & Fuels 38 24 23633 23653 THUMBNAIL ef4c03623.pdf.jpg ef4c03623.pdf.jpg IM Thumbnail image/jpeg 5353 https://riubu.ubu.es/bitstream/10259/12030/4/ef4c03623.pdf.jpg 88e55d994c9e0a84e390ab6a9e8cacf9 MD5 4 Aguilar-ef_2024.pdf.jpg Aguilar-ef_2024.pdf.jpg IM Thumbnail image/jpeg 5353 https://riubu.ubu.es/bitstream/10259/12030/5/Aguilar-ef_2024.pdf.jpg 88e55d994c9e0a84e390ab6a9e8cacf9 MD5 5 LICENSE license.txt license.txt text/plain; charset=utf-8 998 https://riubu.ubu.es/bitstream/10259/12030/3/license.txt aa90105e1c90a1b4fe810649aa967b7d MD5 3 CC-LICENSE license_rdf license_rdf application/rdf+xml; charset=utf-8 908 https://riubu.ubu.es/bitstream/10259/12030/2/license_rdf 0175ea4a2d4caec4bbcc37e300941108 MD5 2 ORIGINAL Aguilar-ef_2024.pdf Aguilar-ef_2024.pdf application/pdf 4875954 https://riubu.ubu.es/bitstream/10259/12030/1/Aguilar-ef_2024.pdf 4b9a8b6eb6c212e96150e07271350372 MD5 1 10259/12030 oai:riubu.ubu.es:10259/12030 2026-09-09 02:05:29.127 Repositorio Institucional de la Universidad de Burgos bubrep@ubu.es RWwgYXV0b3IgY29tbyDDum5pY28gdGl0dWxhciBkZSBsb3MgZGVyZWNob3MgZGUgcHJvcGllZGFkIGludGVsZWN0dWFsIGRlIGxhIG9icmEsIG8gZGlzcG9uaWVuZG8gZGUgbG9zIGRlYmlkb3MgcGVybWlzb3MgZGUgbG9zIG90cm9zIHRpdHVsYXJlcywgc2kgbG9zIGh1YmllcmEsIHkgZW4gdmlydHVkIGRlIGxvcyBkZXJlY2hvcyBxdWUgbGUgY29uZmllcmUgbGEgbGVnaXNsYWNpw7NuIHZpZ2VudGUgc29icmUgcHJvcGllZGFkIGludGVsZWN0dWFsIHkgZGVyZWNob3MgZGUgYXV0b3IsIA0KQVVUT1JJWkEgYSBsYSBVbml2ZXJzaWRhZCBkZSBCdXJnb3MgYSBkaWZ1bmRpciwgZGUgbWFuZXJhIGdyYXR1aXRhLCBlbCBjb250ZW5pZG8gZGUgbG9zIGFyY2hpdm9zIGRpZ2l0YWxlcyBxdWUgY29ycmVzcG9uZGVuIGFsIGRvY3VtZW50byBkZXNjcml0byBhbnRlcmlvcm1lbnRlLCBjb24gY2Fyw6FjdGVyIG5vIGV4Y2x1c2l2byB5IGRlIG1hbmVyYSBww7pibGljYSBlbiBhY2Nlc28gYWJpZXJ0byBhIHRyYXbDqXMgZGUgSW50ZXJuZXQsIHBhcmEgbG8gcXVlIGxhIEJpYmxpb3RlY2EgcHJvY2VkZXLDoSBhIGFyY2hpdmFybG9zIGVuIGVsIFJlcG9zaXRvcmlvIEluc3RpdHVjaW9uYWwuIEFzaW1pc21vIGF1dG9yaXphIGEgbGEgVW5pdmVyc2lkYWQgZGUgQnVyZ29zIGEgcmVhbGl6YXIgbGFzIHRyYW5zZm9ybWFjaW9uZXMgbmVjZXNhcmlhcyBkZSBmb3JtYXRvLCBubyBkZSBjb250ZW5pZG8sIHBhcmEgZ2FyYW50aXphciBsYSBwcmVzZXJ2YWNpw7NuIHkgZWwgYWNjZXNvIGVuIGVsIGZ1dHVyby4NCg0KRWwgYXV0b3IgZGlzcG9uZSwgZW4gdG9kbyBjYXNvLCBkZWwgZGVyZWNobyBhIHJldm9jYXIgZXN0YSBhdXRvcml6YWNpw7NuLg0KDQpMYSBjZXNpw7NuIGRlIGRlcmVjaG9zIGRlIGVzdGEgb2JyYSBzZSBlbmN1ZW50cmEgc3VqZXRhIGEgbGEgbGVnaXNsYWNpw7NuIHZpZ2VudGUgc29icmUgcHJvcGllZGFkIGludGVsZWN0dWFsIHkgZGVyZWNob3MgZGUgYXV0b3I=