Theoretical studies on the experimental feasibility of hypothetical Zeolitic Imidazolate Frameworks (ZIF) have focused so far on relative energy of various polymorphs, by energy minimization at the quantum chemical level. We present here a systematic study of stability of 18 ZIFs as a function of temperature and pressure, by molecular dynamics simulations. This approach allows us to better understand the limited stability of some experimental structures upon solvent or guest removal. We also find that many of the hypothetical ZIFs proposed in the literature are not stable at room temperature. Mechanical and thermal stability criteria thus need to be considered for the prediction of new MOF structures. Finally, we predict a variety of thermal expansion behavior for ZIFs as a function of framework topology, with some materials showing large negative volume thermal expansion.
Vitrification-Devitrification Enables Tunable Photonic and Gas Sorption Properties of Zeolitic Imidazolate Frameworks
Aalborg University（奥尔堡大学）；Haixi Institutes, Chinese Academy of Sciences（中国科学院海西研究院）；Ewha Womans University（梨花女子大学）；Linköping University（林雪平大学）；South China University of Technology（华南理工大学）；Nanjing University of Posts & Telecommunications（南京邮电大学）；Shanghai Jiao Tong University（上海交通大学）；Univ Rennes 1, CNRS, ISCR (Institut des Sciences Chimiques de Rennes)（雷恩第一大学，法国国家科学研究中心，雷恩化学科学研究所）；Diamond Light Source（钻石光源）
