Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal–organic framework MIL-53(Al) for water-adsorption applications using molecular simulations,Faraday Discussions

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Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal–organic framework MIL-53(Al) for water-adsorption applications using molecular simulations
Faraday Discussions ( IF 3.3 ) Pub Date : 2020-03-30 , DOI: 10.1039/d0fd00025f
Aran Lamaire _{1,

2,

3,

4} , Jelle Wieme _{1,

2,

3,

4} , Alexander E. J. Hoffman _{1,

2,

3,

4} , Veronique Van Speybroeck _{1,

2,

3,

4}

Affiliation

To exploit the full potential of metal–organic frameworks as solid adsorbents in water-adsorption applications, many challenges remain to be solved. A more fundamental insight into the properties of the host material and the influence that water exerts on them can be obtained by performing molecular simulations. In this work, the prototypical flexible MIL-53(Al) framework is modelled using advanced molecular dynamics simulations. For different water loadings, the presence of water is shown to affect the relative stability of MIL-53(Al), triggering a phase transition from the narrow-pore to the large-pore phase at the highest considered loading. Furthermore, the effect of confinement on the structural organisation of the water molecules is also examined for different pore volumes of MIL-53(Al). For the framework itself, we focus on the thermal conductivity, as this property plays a decisive role in the efficiency of adsorption-based technologies, due to the energy-intensive adsorption and desorption cycles. To this end, the heat transfer characteristics of both phases of MIL-53(Al) are studied, demonstrating a strong directional dependence for the thermal conductivity.

中文翻译：

使用分子模拟对用于水吸附应用的刺激响应性金属有机框架MIL-53（Al）的柔韧性和传热特性的原子学见解

为了充分利用金属有机框架作为固体吸附剂在水吸附应用中的潜力，许多挑战有待解决。通过执行分子模拟，可以获得对基质材料的特性以及水对它们的影响的更基本的见解。在这项工作中，使用先进的分子动力学模拟对原型灵活的MIL-53（Al）框架进行建模。对于不同的水负荷，水的存在显示出会影响MIL-53（Al）的相对稳定性，并在考虑的最高负荷下触发从窄孔相到大孔相的相变。此外，对于MIL-53（Al）的不同孔体积，还检查了限制对水分子结构组织的影响。对于框架本身，由于能量密集型的吸附和解吸循环，该特性对基于吸附的技术的效率起着决定性的作用，因此我们将重点放在导热性上。为此，研究了MIL-53（Al）两相的传热特性，证明了其对导热性的强烈方向依赖性。

更新日期：2020-03-30

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