RT info:eu-repo/semantics/article
T1 On the behavior of quercetin + organic solvent solutions and their role for C60 fullerene solubilization
A1 Tamayo Ramos, Juan Antonio
A1 Martel Martín, Sonia
A1 Barros García, Rocío
A1 Bol Arreba, Alfredo
A1 Atilhan, Mert .
A1 Aparicio Martínez, Santiago
K1 Flavonoids
K1 Polar solvents
K1 Fullerenes
K1 Solubility
K1 Nanostructuring
K1 Molecular dynamics
K1 Microbiología
K1 Microbiology
K1 Química física
K1 Chemistry, Physical and theoretical
AB The nature of flavonoids in polar organic solvents solutions is studied using classical molecular dynamics simulations considering quercetin as an archetypical flavonoid and acetone, dimethylformamide and dimethyl sulfoxide as representatives of solvents with different polarity. The solvation, intermolecular forces (hydrogen bonding) and interactions of the flavonoid with the solvents are analyzed. Likewise, the role of quercetin on changing the solvent properties and the possibility of acting as a solubility enhancer for fullerenes (C60) are studied by considering the properties of C60 fullerene in quercetin plus polar solvents solutions. The reported results provide information on the nature of the considered complex liquid mixtures and analyze the possibility of using flavonoids as natural, non-toxic, modifiers of traditional polar organic solvents and to improve the solubility of complex solutes such as fullerene nanoparticles.
PB Elsevier
SN 0167-7322
YR 2022
FD 2022-01
LK http://hdl.handle.net/10259/6170
UL http://hdl.handle.net/10259/6170
LA eng
NO Junta de Castilla y Leon (Spain, project NANOCOMP - BU058P20) 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.
DS Repositorio Institucional de la Universidad de Burgos
RD 20-abr-2024