@article{10272/27747,
year = {2020},
url = {https://hdl.handle.net/10272/27747},
abstract = {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.},
organization = {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).},
publisher = {American Chemical Society},
keywords = {Molecular dynamics simulation},
keywords = {Water},
keywords = {Alcohols},
keywords = {Liquid-liquid interfaces},
keywords = {Surface tension},
keywords = {Hydrogen bonding},
title = {Preferential Orientations and Anomalous Interfacial Tensions in Aqueous Solutions of Alcohols},
doi = {10.1021/acs.jpcb.0c05412},
author = {Algaba Fernández, Jesús and Míguez, José Manuel and Gómez Álvarez, Paula and Mejías Borrero, Andrés Manuel and Jiménez Blas, Felipe and Gómez Álvarez, Paula},
}