RT info:eu-repo/semantics/article
T1 Insights into Carvone: Fatty Acid Hydrophobic NADES for Alkane Solubilization
A1 Aguilar Cuesta, Nuria
A1 Benito, Cristina
A1 Martel Martín, Sonia
A1 Gutiérrez Vega, Alberto
A1 Rozas Azcona, Sara
A1 Marcos Villa, Pedro A.
A1 Bol Arreba, Alfredo
A1 Atilhan, Mert
A1 Aparicio Martínez, Santiago
K1 Noncovalent interactions
K1 Hydrocarbons
K1 Molecules
K1 Mixtures
K1 Molecular interactions
K1 Ácidos grasos
K1 Fatty acids
AB 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.
PB ACS Publications
SN 0887-0624
YR 2024
FD 2024-12
LK https://hdl.handle.net/10259/12030
UL https://hdl.handle.net/10259/12030
LA eng
NO 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.
DS Repositorio Institucional de la Universidad de Burgos
RD 30-oct-2026