Effect of Defects on the Mechanical Deformation Mechanisms of Metal–Organic Framework-5: A Molecular Dynamics Investigation,The Journal of Physical Chemistry C

当前位置： X-MOL 学术 › J. Phys. Chem. C › 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.)

Effect of Defects on the Mechanical Deformation Mechanisms of Metal–Organic Framework-5: A Molecular Dynamics Investigation
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2018-02-14 00:00:00 , DOI: 10.1021/acs.jpcc.7b10928
Bin Zheng ₁ , Fang Fu ₁ , Lian Li Wang ₁ , Jinlei Wang ₁ , Lifei Du ₁ , Huiling Du ₁

Affiliation

Defects are likely ubiquitous in metal–organic frameworks (MOFs). Investigation of the effect of defects on the mechanical deformation of MOFs remains at a nascent stage. In this study molecular dynamics simulation was adopted to investigate the deformation mechanisms of defected MOF-5. Our results show that the defects reduce the yield strength via inducing the nucleation of dislocations. The type of dislocations depends on the defect structure, presented as a subject increased scientific interest. Also, the defected MOF-5 was deformed under different loading modes (compression, shear and tension) to understand the deformation mechanism. Revealing the mechanical deformation of defected MOFs is expected to yield considerable benefits in both controlling and tailoring the mechanical properties of MOFs.

中文翻译：

缺陷对金属-有机骨架5机械变形机理的影响：分子动力学研究

金属有机框架（MOF）中普遍存在缺陷。缺陷对MOFs机械变形的影响的研究仍处于起步阶段。在这项研究中，采用分子动力学模拟来研究有缺陷的MOF-5的变形机理。我们的结果表明，缺陷通过诱导位错形核而降低了屈服强度。脱位的类型取决于缺陷结构，该缺陷结构是学科日益增长的科学兴趣。此外，有缺陷的MOF-5在不同的加载模式（压缩，剪切和拉伸）下变形，以了解变形机理。揭示有缺陷的MOF的机械变形有望在控制和调整MOF的机械性能方面产生可观的收益。

更新日期：2018-02-14

点击分享查看原文

点击收藏

阅读更多本刊新发论文本刊介绍/投稿指南