2026-04-17T15:07:38Zhttps://riubu.ubu.es/oai/request

oai:riubu.ubu.es:10259/74742024-07-25T07:48:37Zcom_10259_9476com_10259.4_106com_10259_2604com_10259_4323com_10259_5086col_10259_9477col_10259_4330

Aguilar Cuesta, Nuria Barros García, Rocío Tamayo Ramos, Juan Antonio Martel Martín, Sonia Bol Arreba, Alfredo Atilhan, Mert Aparicio Martínez, Santiago 2023-03-01T08:45:26Z 2023-03-01T08:45:26Z 2022-12 0167-7322 http://hdl.handle.net/10259/7474 10.1016/j.molliq.2022.120637 A theoretical study using Density Functional Theory and classical Molecular Dynamics simulations for the study of carbon nanomaterials in archetypical Menthol + Thymol Type V Natural Deep Eutectic Solvent is reported. The nanoscopic structure of the representative nanofluid is analyzed considering confinement, adsorption and solvation effects, as well as consequences on diffusion properties through nano pores. Different types of nanomaterials were considered such as fullerenes, nanotubes, graphene and nanopores. The study of nanoscopic properties allowed to analyze the response of the solvent to the presence of the nanomaterials, taking into account solvent rearrangement and confinement in nanocavities and surfaces. This response shows liquid structure and mobility consequences, with a sort of nano-Venturi effect among them. The reported results provide for the first time a characterization of this type of natural solvents as a sustainable platform for the development of carbon – nanomaterials-based technologies. This work was funded by Junta de Castilla y León (Spain, project NANOCOMP - BU058P20), European Union H2020 Program (H2020-NMBP-TO-IND-2020-twostage-DIAGONAL-GA- 953152) and Ministerio de Ciencia, Innovación y Universidades (Spain, project RTI2018-101987-B-I00). We 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 Elsevier Journal of Molecular Liquids. 2022, V. 368, 120637 https://doi.org/10.1016/j.molliq.2022.120637 info:eu-repo/grantAgreement/Junta de Castilla y León//BU058P20//Development of safe by design tools and recommendations for complex nanomaterial formulations/NANOCOMP/ info:eu-repo/grantAgreement/EC/H2020/953152/EU/Development and scaled Implementation of sAfe by design tools and Guidelines for multicOmponent aNd hArn nanomateriaLs/DIAGONAL/ info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/RTI2018-101987-B-I00/ES/NANOCOMPOSITES POROSOS DE LIQUIDOS IONICOS PARA EL ALMACENAMIENTO DE METANO/ Attribution-NonCommercial-NoDerivatives 4.0 Internacional http://creativecommons.org/licenses/by-nc-nd/4.0/ info:eu-repo/semantics/openAccess Natural Deep Eutectic solvents Carbon nanomaterials Graphene Modelling Adsorption Confinement Química Química física Chemistry Chemistry, Physical and theoretical Carbon nanomaterials with Thymol + Menthol Type V natural deep eutectic solvent: From surface properties to nano-Venturi effect through nanopores info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Journal of Molecular Liquids 368