Dielectric anisotropy of water confined into the MIL-53(Cr) metal-organic framework

被引：10

作者：

Renou, Richard ^{[1
]}

Szymczyk, Anthony ^{[1
]}

Maurin, Guillaume ^{[2
]}

Ghoufi, Aziz ^{[3
]}

机构：

[1] Univ Rennes 1, CNRS, Inst Sci Chim Rennes, UMR 6226, F-35042 Rennes, France

[2] Univ Montpellier 2, Inst Charles Gerhardt Montpellier, CNRS, UMR 5253,UM1, F-34095 Montpellier 05, France

[3] Univ Rennes 1, CNRS, Inst Phys Rennes, UMR 6251, F-35042 Rennes, France

来源：

MOLECULAR SIMULATION | 2015年 / 41卷 / 5-6期

关键词：

dielectric permittivity; confinement; molecular simulation; water; MOFs; MIL-53(cr); HYBRID POROUS SOLIDS; TRANSPORT PHENOMENA; CARBON; DYNAMICS; HYDROGEN; GUEST; NANOFLUIDICS; SIMULATIONS; EXCLUSION; CAPTURE;

D O I：

10.1080/08927022.2014.958484

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this work, the local dielectric permittivity ( [GRAPHICS] ) of water confined into the MIL-53(Cr) metal-organic framework was investigated using molecular dynamics simulations. A dielectric anisotropy of confined water was found, given the confinement effect, which is in good agreement with recent experiments [JACS, 133, 5736, 2011]. In addition, we found an unexpected increase of the axial component of [GRAPHICS] with respect to the bulk phase. A molecular interpretation based on a correlation with the local density was established and was further confirmed by calculating the dielectric permittivity profile of water trapped into a carbon nanotube and through a cylindrical liquid-vapour water interface.

引用

页码：483 / 489

页数：7

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