MOF-FF - A flexible first-principles derived force field for metal-organic frameworks

被引：165

作者：

Bureekaew, Sareeya ^{[1
]}

Amirjalayer, Saeed ^{[1
,2
]}

Tafipolsky, Maxim ^{[1
,3
]}

Spickermann, Christian ^{[1
,4
]}

Roy, Tapta Kanchan ^{[1
,5
]}

Schmid, Rochus ^{[1
]}

机构：

[1] Ruhr Univ Bochum, Computat Mat Chem Grp, Lehrstuhl Anorgan Chem 2, D-44780 Bochum, Germany

[2] Univ Amsterdam, vant Hoff Inst Mol Sci, NL-1098 XH Amsterdam, Netherlands

[3] Univ Wurzburg, Inst Phys & Theoret Chem, D-97074 Wurzburg, Germany

[4] Atotech Deutsch GmbH, R&D Elect, D-10553 Berlin, Germany

[5] Hebrew Univ Jerusalem, Inst Chem, IL-91904 Jerusalem, Israel

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2013年 / 250卷 / 06期

关键词：

force-field; genetic algorithm; metal-organic frameworks; parametrization; MOLECULAR-DYNAMICS SIMULATIONS; COORDINATION-POLYMER CRYSTALS; BENZENE DIFFUSION; MECHANICS; SORPTION; COPPER; PSEUDOPOTENTIALS; POLARIZATION; POTENTIALS; GENERATION;

D O I：

10.1002/pssb.201248460

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

In this contribution the development, definition and selected applications of a new force field (FF) for metal-organic frameworks MOF-FF is presented. MOF-FF is fully flexible and is parameterized in a systematic and consistent fashion from first principles reference data. It can be used for a variety of different MOF-families and in particular - due to the reparametrization of a variety of organic linkers - also to explore isoreticular series of systems. The history of the development, leading to the final definition of MOF-FF is reviewed along with the application of the previous incarnations of the FF. In addition, the parametrization approach is explained in a tutorial fashion. The currently parametrized set of inorganic building blocks is constantly extended. Formate models of currently covered inorganic building blocks.

引用

页码：1128 / 1141

页数：14

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