Prediction of the Glass Transition Temperatures of Zeolitic Imidazolate Glasses through Topological Constraint Theory,The Journal of Physical Chemistry Letters

当前位置： X-MOL 学术 › J. Phys. Chem. Lett. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Prediction of the Glass Transition Temperatures of Zeolitic Imidazolate Glasses through Topological Constraint Theory
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2018-11-28 00:00:00 , DOI: 10.1021/acs.jpclett.8b03348
Yongjian Yang ₁ , Collin J. Wilkinson ₁ , Kuo-Hao Lee ₁ , Karan Doss ₁ , Thomas D. Bennett ₂ , Yun Kyung Shin ₃ , Adri C. T. van Duin _{1,

3} , John C. Mauro ₁

Affiliation

A topological constraint model is developed to predict the compositional scaling of glass transition temperature (T_g) in a metal–organic framework glass, a_gZIF-62 [Zn(Im_2–xbIm_x)]. A hierarchy of bond constraints is established using a combination of experimental results and molecular dynamic simulations with ReaxFF. The model can explain the topological origin of T_g as a function of the benzimidazolate concentration with an error of 3.5 K. The model is further extended to account for the effect of 5-methylbenzimidazolate, enabling calculation of a ternary diagram of T_g with a mixture of three organic ligands in an as-yet unsynthesized, hypothetical framework. We show that topological constraint theory is an effective tool for understanding the properties of metal–organic framework glasses.

中文翻译：

拓扑约束理论预测沸石咪唑玻璃的玻璃化转变温度

甲拓扑约束模型来预测玻璃化转变温度（的组成比例Ť_克在金属-有机构架玻璃），一_克ZIF-62 [锌（IM _{2- X} BIM _X）]。通过结合实验结果和ReaxFF的分子动力学模拟，建立了键约束的层次结构。该模型可以将T _g的拓扑起源解释为苯并咪唑盐浓度的函数，误差为3.5K。该模型进一步扩展以说明5-甲基苯并咪唑盐的作用，从而可以计算出T _g的三元图。在尚未合成的假设框架中结合了三种有机配体的混合物我们表明，拓扑约束理论是了解金属-有机框架玻璃性能的有效工具。

更新日期：2018-11-28

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11