Molecular modelling techniques for predicting liquid–liquid interfacial properties of methanol plus alkane (n-hexane, n-heptane, n-octane) mixtures-Reference-Cited by-同舟云学术

Molecular modelling techniques for predicting liquid–liquid interfacial properties of methanol plus alkane (n-hexane, n-heptane, n-octane) mixtures

Published:2020 Issue:46 Volume:22 Page:27121-27133
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Cea-Klapp Esteban¹²³⁴^ORCID,Míguez José Manuel⁵⁶⁷⁸⁹^ORCID,Gómez-Álvarez Paula⁵⁶⁷⁸⁹^ORCID,Blas Felipe J.⁵⁶⁷⁸⁹^ORCID,Quinteros-Lama Héctor¹⁰¹¹¹²¹³⁴^ORCID,Garrido José Matías¹²³⁴^ORCID

Affiliation:

1. Department of Chemical Engineering

2. Universidad de Concepción

3. Concepción 4070386

4. Chile

5. Laboratorio de Simulación Molecular y Química Computacional

6. CIQSO-Centro de Investigación en Química Sostenible and Departamento de Ciencias Integradas

7. Universidad de Huelva

8. 21007 Huelva

9. Spain

10. Departamento de Tecnologías Industriales

11. Faculty of Engineering

12. Universidad de Talca

13. 3340000 Curicó

Abstract

Liquid–liquid interfacial properties of methanol plus n-alkane mixtures are investigated by two complementary molecular modelling techniques: molecular dynamic simulations (MD) and density gradient theory (DGT) coupled with the PC-SAFT equation of state.

Funder

Consejo Superior de Investigaciones Científicas

Fondo Nacional de Desarrollo Científico y Tecnológico

Junta de Andalucía

Universidad de Huelva

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP04823B

Reference116 articles.