RT Journal Article
T1 Preferential Orientations and Anomalous Interfacial Tensions in Aqueous Solutions of Alcohols
A1 Algaba Fernández, Jesús
A1 Míguez, José Manuel
A1 Gómez Álvarez, Paula
A1 Mejías Borrero, Andrés Manuel
A1 Jiménez Blas, Felipe
A1 Gómez Álvarez, Paula
K1 Molecular dynamics simulation
K1 Water
K1 Alcohols
K1 Liquid-liquid interfaces
K1 Surface tension
K1 Hydrogen bonding
AB Literature studies on interfacial tension versus temperature between normal alcohols and water show that it increases with temperature and exhibits a maximum value at a given temperature depending on the molecular weight of the alcohol. This very unusual behavior is supposedly accompanied by the formation of monolayers of alcohol molecules oriented preferentially at the interface, a structural issue not confirmed until now. We use molecular-based models for water and alcohols in combination with molecular dynamics simulations to provide physical insights, from a molecular perspective, into the structural and thermodynamic behavior at the liquid–liquid interfaces of aqueous solutions of alcohols.
PB American Chemical Society
SN 1520-6106
SN 1520-5207 (electrónico)
YR 2020
FD 2020
LK https://hdl.handle.net/10272/27747
UL https://hdl.handle.net/10272/27747
LA eng
NO Algaba, J., Mı́guez, J. M., Gómez-Álvarez, P., Mejı́a, A., & Blas, F. J. (2020). Preferential Orientations and Anomalous Interfacial Tensions in Aqueous Solutions of Alcohols. The Journal of Physical Chemistry B, 124(38), 8388–8401. https://doi.org/10.1021/acs.jpcb.0c05412
NO We acknowledge the Centro de Supercomputación de Galicia (CESGA, Santiago de Compostela, Spain) and Mésocentre de Calcul Intensif Aquitain (MCIA) of the Universités de Bordeaux and Pau et Pays de l’Adour (France) for providing access to computing facilities and the Ministerio de Economı́a, Industria y Competitividad through Grant with reference FIS2017-89361-C3-1-P cofinanced by EU FEDER funds. Further financial support from Junta de Andalucı́a and Universidad de Huelva is also acknowledged. J.A. acknowledges Contrato Predoctoral de Investigación from XIX Plan Propio de Investigación de la Universidad de Huelva and an FPU Grant (reference FPU15/03754) from the Ministerio de Educación, Cultura y Deporte. J.A., J.M.M., P.G.-A., and F.J.B. thankfully acknowledge the computer resources at Magerit and the technical support provided by the Spanish Supercomputing Network (RES) (Project QCM-2018-2-0042). A.M. also acknowledges the financial support from FONDECYT, Chile (Project 1190107).
DS Repositorio Institucional de la Universidad de Huelva
RD 30 may 2026