Force-Field Prediction of Materials Properties in Metal-Organic Frameworks

被引：200

作者：

Boyd, Peter G. ^{[1
]}

Moosavi, Seyed Mohamad ^{[1
]}

Witman, Matthew ^{[2
]}

Smit, Berend ^{[1
,2
]}

机构：

[1] EPFL, Inst Sci & Ingn Chim, Lab Mol Simulat, Rue Ind 17, CH-1951 Sion, Valais, Switzerland

[2] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2017年 / 8卷 / 02期

基金：

欧洲研究理事会;

关键词：

NEGATIVE THERMAL-EXPANSION; MOLECULAR-DYNAMICS SIMULATIONS; CAMBRIDGE STRUCTURAL DATABASE; TIGHT-BINDING; HIGH-PRESSURE; PORE-SIZE; ADSORPTION; DIFFUSION; FLEXIBILITY; CARBOXYLATE;

D O I：

10.1021/acs.jpclett.6b02532

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, MOF bulk properties are evaluated and compared using several force fields on several well-studied MOFs, including IRMOF-1 (MOF-5), IRMOF-10, HKUST-1, and UiO-66. It is found that, surprisingly, UFF and DREIDING provide good values for the bulk modulus and linear thermal expansion coefficients for these materials, excluding those that they are not parametrized for. Force fields developed specifically for MOFs including UFF4MOF, BTW-FF, and the DWES force field are also found to provide accurate values for these materials' properties. While we find that each force field offers a moderately good picture of these properties, noticeable deviations can be observed when looking at properties sensitive to framework vibrational modes. This observation is more pronounced upon the introduction of framework charges.

引用

页码：357 / 363

页数：7

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