Molecular dynamics of liquid–liquid equilibrium and interfacial properties of aqueous solutions of methyl esters

Autor:	Esther Feria, Jesús Algaba, José Manuel Míguez, Andrés Mejía, Felipe J. Blas
Rok vydání:	2022
Předmět:	General Physics and Astronomy Physical and Theoretical Chemistry
Zdroj:	Physical Chemistry Chemical Physics. 24:5371-5382
ISSN:	1463-9084 1463-9076
DOI:	10.1039/d1cp05346a
Popis:	In this work, the liquid-liquid phase equilibria and interfacial properties of methyl ester + water binary mixtures are determined at atmospheric pressure and from 278 to 358 K combining the direct coexistence technique and molecular dynamics simulations. Methyl esters are modelled using new parametrizations based on the united atom TraPPE model force field proposed recently by us [E. Feria, J. Algaba, J. M. Míguez, A. Mejía, P. Gómez-Álvarez and F. J. Blas
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::238cc03538348bded8cf1212767659b0 https://doi.org/10.1039/d1cp05346a Zobrazit plný text záznamu