MOFs

Development and applications of flexible force field for MOFs materials

MOFs材料的Flexible力场开发与应用

Predicting hydrogen storage capabilities of MOFs using molecular simulation method

用分子模拟方法预测MOFs材料氢吸附的能力

The same series MOFs have the similar characteristics of gas adsorption from the simulations .

同一系列的MOFs，其吸附规律具有相似性。

Metal-organic frameworks ( MOFs ) compound is a new class of multifunctional porous materials .

金属-有机骨架配合物是一类新型的多功能的多孔材料。

The newly designed Li-modified MOFs were applied to CO2 capture .

将新设计的锂改性材料推广，应用于CO2的捕获，以抑制温室效应。

Macroporous metal organic frameworks ( MOFs ) are a kind of new materials for carbon dioxide capture .

大孔金属有机骨架（MetalOrganicFrameworks，简称MOFs）材料，是一类捕获二氧化碳的新型材料。

However , due to the complexity and diversity of MOFs only using experimental method is not adequate for the systematic studies .

然而，由于MOF材料种类繁多，结构复杂，纯粹地采用实验的方法很难对其进行系统的研究，很大程度上阻碍了此类材料的实际应用。

Metal-Organic Frameworks ( MOFs ) as Hydrogen Storage Materials

金属有机骨架化合物（MOFs）作为储氢材料的研究进展

In this work , a systematic study was carried out on gas storage , separation and diffusion in MOFs using molecular simulation technique .

因此，本文对MOF材料中流体的吸附、分离及扩散等性质，采用分子模拟方法进行了系统的理论研究。

The optical properties of MOFs can use as sensor , photosensitive materials , photovoltaic cells , and so on .

发光MOFs在传感器，感光材料，光电池等方面均有潜在的应用。

This work can provide theoretical guidances for the application of MOFs membrane in propylene / propane separation .

本工作的开展可为MOFs膜在丙烯/丙烷分离中的应用提供理论指导。

Porous metal-organic frameworks ( MOFs ) are a novel family of functional materials that have been developed in late years .

多孔金属-有机骨架（MOFs）材料是近年来发展起来的一种新型功能材料。

Metal-organic frameworks ( MOFs ) is formed through the organic ligands and metal ions or metal clusters .

金属有机骨架材料（MOFs）是由金属离子或者簇通过有机配体桥联构筑形成的。

Metal organic frameworks ( MOFs ) materials are novel functional material , which is widely used in many fields , such as gas absorption and catalysis .

金属有机骨架材料（MOFs）是一种新型的功能材料，广泛应用于气体吸附、催化等领域。

Therefore , the investigation of MOFs for host materials is attracting increasing attention although itis still in an early stage and thus remains a big challenge .

尽管金属有机骨架化合物作为主体材料的研究仍然是初期阶段还有很大的挑战，但这方面正在吸引着研究者们的关注。

The design of the new synthesis metal organic skeleton materials ( metal organic frameworks , MOFs ) for hydrogen storage is being drawn more and more attention .

设计合成新型的金属有机骨架（MetalOrganicFrameworks，简称MOFs）材料应用于储氢正受到越来越广泛的关注。

At present , extensive research in the hydrogen storage material such as carbon-based nano material , metal hydride , MOFs structures and organic hydrogen storage material .

目前广泛研究中的储氢材料有：碳基纳米材料、金属氢化物、MOFs结构储氢材料和有机小分子储氢材料。

In order to increase the sites for carbon dioxide absorption , it is usual to modify the organic radicals of MOFs by polar molecules .

为了增加MOF材料对CO2分子的吸附点，通常情况下是用极性分子对MOFs结构的有机基进行修饰。

As a new type of porous materials , metal-organic frameworks ( MOFs ) have several potential applications in the areas of catalysis , sensors , and gas storage .

金属有机骨架（MOFs）材料是一类具有广阔应用前景的新型多孔材料，特别是在催化剂、传感器和气体储存等领域。

By improving the conventional electric-arc fusion method , we have realized the splicing between two kinds of MOFs and SMF with relatively low splice losses .

接着利用改进的电弧熔接方法实现了微结构光纤与普通单模光纤的低损耗熔接，并在理论上对微结构光纤的熔接损耗特性进行了计算分析。

Metal-organic frameworks ( MOFs ) MIL-101 with extremely large pore volume and high surface area , is a highly potential candidate as adsorbent on gas adsorption .

金属有机骨架材料MIL-101具有超高比表面积以及巨大的孔体积，在气体吸附方面具有很大的应用潜力。

Therefore , this work provides a route to improve the separation performance of MOFs for gas mixtures with components having large differences in dipole and / or quadrupole moments .

因此，本工作针对偶极矩或四极矩差异较大的混合气体的分离，提出了一种提高分离选择性的策略。

Metal organic frameworks ( MOFs ) has high surface areas , high free volume and good thermostability that are promising for separation of gas mixtures and has the broad application prospect .

金属-有机骨架材料（Metal-organicframeworks，MOFs）是具有高比表面积、大孔隙率、热稳定性好的新型纳米多孔材料，在存储、分离以及催化等领域有广阔的应用前景。

It could be concluded that structure deformation strongly af - fected the adsorption and diffusion characteristic of adsorbate in flexible metal-organic frameworks ( MOFs ) .

得出，结构变形对吸附分子在柔性金属-有机骨架中的吸附和扩散性质有重要影响。

Based on the special features resulted from the microstructures in the cladding , MOFs can not only become a kind of excellent transmission media , but also be applied to many new types fiber devices .

特殊微结构所赋予的诸多新奇性，使得微结构光纤不仅可以成为优异的光传输介质，而且可以用来制作各种新型的光纤器件。

In this paper , we used the relativistic density functional theory ( DFT ) and relativistic time-dependent density functional theory ( TDDFT ) to study the luminescent properties of MOFs .

本文对MOFs的发光性质采用相对论密度泛函理论（DFT）和相对论含时密度泛函理论（TDDFT）的方法进行了认真的研究。

We demonstrated that the luminescence mechanism of MOFs is the ligand-to-ligand charge transfer ( LLCT ) by the frontier molecular orbitals and electronic configuration .

而我们通过前线分子轨道和电子组态研究表明它的发光电荷转移是配体之间的电荷转移（LLCT）。

The main contents and findings are summarized as follows . ( 1 ) Firstly , a systematic molecular simulation study was performed to investigate the effect of catenation on methane adsorption in MOFs .

主要研究内容为：（1）采用分子模拟方法系统地研究了互穿结构对金属&有机骨架材料中甲烷吸附的影响。

Metal-organic frameworks ( MOFs ) based on carboxylate ligands have highly neat and infinite network structures and potential applications in magnetism , luminescence , catalysis , gas storage and separation .

金属-有机骨架（Metal-organicframeworks，MOFs）材料具有高度规整的无限网络结构，在电磁、荧光、催化、储气和分离等诸多领域有着广泛的应用前景。

Especially in the luminescence aspects has a great advantage compared to traditional luminescence materials MOFs offer a unique platform for the development of solid-state luminescent materials as they have a degree of structural Predictability .

尤其在发光性能上具有传统发光材料不可比拟的优势。MOFs作为固态发光材料由于结构的课预测性能提供独特的发光平台。