Structure of Metal–Organic Framework Glasses by Ab Initio Molecular Dynamics
Structure of Metal–Organic Framework Glasses by Ab Initio Molecular Dynamics
复制标题
通过从头算分子动力学研究金属有机框架玻璃的结构
DOI：
10.26434/chemrxiv.12647006
复制
发表时间：
2020
影响因子：
8.6
通讯作者：
François
中科院分区：
文献类型：
--
作者：
R. Gaillac;P. Pullumbi;T. Bennett;François
虽然金属有机框架主要以其结晶形式进行研究，但最近的研究表明，
对它们的非晶相，无论是在基本的理解上，
关于可能的应用。特别地，沸石咪唑酯（ZIF）玻璃，其可以
从淬火液体ZIF获得，已经显示出前景。然而，他们的细节
微观结构很难用实验来探测。这里我们用从头算分子
动力学模拟，以研究淬火获得的ZIF玻璃的性质
在电脑上熔化的ZIF通过对三种不同类型的熔融淬火过程的计算机模拟，
不同的ZIF晶体，我们的目标是了解拓扑结构和化学对
与结晶前体和高温液体相比，玻璃的结构。是
在量子化学水平上对MOF玻璃的首次直接计算描述。
While metal–organic frameworks have been mostly studied in their crystalline form, recent
advances have been made on their amorphous phases, both in fundamental understanding and
in relation to possible applications. In particular, the zeolitic imidazolate (ZIF) glasses, that can
be obtained from quenching liquid ZIFs, have shown promise. However, the details of their
microscopic structure are very hard to probe experimentally. Here we use ab initio molecular
dynamics simulations to investigate the nature of the ZIF glasses obtained from quenching
molten ZIFs in silico. Through computational modeling of the melt–quench process on three
different ZIF crystals, we aim to understand the effect of topology and chemistry upon the
structure of the glass, compared to crystalline precursor and high temperature liquid. It is the
first direct computational description of MOF glasses at the quantum chemical level.
影响因子：
41.2
作者：
Widmer, Remo N.;Lampronti, Giulio, I;Bennett, Thomas D.
通讯作者：
Bennett, Thomas D.