Atomistic Models of Amorphous Metal-Organic Frameworks
Atomistic Models of Amorphous Metal-Organic Frameworks
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DOI：
10.1021/acs.jpcc.2c01091
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发表时间：
2022-04-28
影响因子：
3.7
通讯作者：
Coudert, Francois-Xavier
中科院分区：
文献类型：
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作者：
Castel, Nicolas;Coudert, Francois-Xavier
金属有机骨架（MOFs）和多孔配位聚合物的非晶态研究日益受到关注，它们可以通过压力诱导非晶态、温度诱导非晶态、熔融淬火、球磨、辐照等方法产生。它们可以表现出有用的物理和化学特性，与晶体状态下的特性不同，同时更容易加工，并且比晶体和粉末具有固有的优势，例如高透明度和机械坚固性。然而，这些非晶态的表征特别具有挑战性，并且在微观尺度上确定它们的框架结构是困难的，只能从衍射实验中获得间接的结构信息。在本展望中，我们回顾并比较了现有的基于实验数据和模拟方法的非晶mof微观模型的确定方法。特别是，我们提出了可以使用反向蒙特卡罗（RMC）方法，连续随机网络（CRN），经典和初始分子动力学，反应力场和模拟组装/聚合算法获得的原子模型。
There is an increasing interest in the amorphousstates of metal-organic frameworks (MOFs) and porouscoordination polymers, which can be produced by pressure-induced amorphization, temperature-induced amorphization,melt-quenching, ball milling, irradiation, etc. They can exhibituseful physical and chemical properties, distinct from thoseachievable in the crystalline states, along with greater ease ofprocessing, and intrinsic advantages over crystals and powders,such as high transparency and mechanical robustness. However,these amorphous states are particularly challenging to characterize,and the determination of their framework structure at themicroscopic scale is difficult, with only indirect structuralinformation available from diffraction experiments. In thisPerspective, we review and compare the existing methodologies available for the determination of microscopic models ofamorphous MOFs, based on both experimental data and simulation methods. In particular, we present the atomistic models that canbe obtained using Reverse Monte Carlo (RMC) methods, Continuous Random Networks (CRN), classical andab initiomoleculardynamics, reactive forcefields, and simulated assembly/polymerization algorithms.