Molecular dynamics study of nanoconfined TIP4P/2005 water: how confinement and temperature affect diffusion and viscosity-Reference-Cited by-同舟云学术

Molecular dynamics study of nanoconfined TIP4P/2005 water: how confinement and temperature affect diffusion and viscosity

Published:2019 Issue:25 Volume:21 Page:13653-13667
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zaragoza A.¹²³⁴⁵,Gonzalez M. A.⁶⁷⁴⁵⁸^ORCID,Joly L.⁹¹⁰¹¹¹²¹³^ORCID,López-Montero I.⁶⁷⁴⁵⁸,Canales M. A.¹⁴⁷⁴⁵⁸,Benavides A. L.¹⁵¹⁶¹⁷¹⁸¹⁹,Valeriani C.¹²³⁴⁵

Affiliation:

1. Departamento de Estructura de la Materia

2. Facultad de Ciencias Físicas

3. Física Térmica y Electrónica

4. Universidad Complutense de Madrid

5. 28040 Madrid

6. Departamento de Química Física

7. Facultad de Ciencias Químicas

8. Spain

9. Univ. Lyon

10. Université Claude Bernard Lyon 1

11. CNRS

12. Institut Lumière Matière

13. F-69622 Villeurbanne

14. Departamento de Química Orgánica I

15. Depto. Ingeniería Física

16. División de Ciencias e Ingenierías

17. Universidad de Guanajuato

18. 37150 León

19. Mexico

Abstract

The structure and dynamics of TIP4P/2005 water under different nanoconfinements and within a wide temperature range is studied using molecular dynamics. In particular, two different estimates of the viscosity (Green–Kubo formula and confined Stokes–Einstein relation) differ dramatically.

Funder

Ministerio de Economía y Competitividad

Centre National de la Recherche Scientifique

Consejo Nacional de Ciencia y Tecnología

Ministry of Science, Innovation and Universities

Institut Universitaire de France

Universidad Complutense de Madrid

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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