RT info:eu-repo/semantics/article
T1 Carbon nanomaterials with Thymol + Menthol Type V natural deep eutectic solvent: From surface properties to nano-Venturi effect through nanopores
A1 Aguilar Cuesta, Nuria
A1 Barros García, Rocío
A1 Tamayo Ramos, Juan Antonio
A1 Martel Martín, Sonia
A1 Bol Arreba, Alfredo
A1 Atilhan, Mert .
A1 Aparicio Martínez, Santiago
K1 Natural Deep Eutectic solvents
K1 Carbon nanomaterials
K1 Graphene
K1 Modelling
K1 Adsorption
K1 Confinement
K1 Química
K1 Chemistry
K1 Química física
K1 Chemistry, Physical and theoretical
AB A theoretical study using Density Functional Theory and classical Molecular Dynamics simulations for thestudy of carbon nanomaterials in archetypical Menthol + Thymol Type V Natural Deep Eutectic Solvent isreported. 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 thenanomaterials, 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 effectamong 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.
PB Elsevier
SN 0167-7322
YR 2022
FD 2022-12
LK http://hdl.handle.net/10259/7474
UL http://hdl.handle.net/10259/7474
LA eng
NO 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.
DS Repositorio Institucional de la Universidad de Burgos
RD 05-may-2024