Limitation of model-based estimations of the hydrogen adsorption capacities in nanoporous materials: A molecular simulation study,Bulletin of the Korean Chemical Society

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Limitation of model-based estimations of the hydrogen adsorption capacities in nanoporous materials: A molecular simulation study
Bulletin of the Korean Chemical Society ( IF 2.3 ) Pub Date : 2021-08-26 , DOI: 10.1002/bkcs.12380
Sunghyun Yoon ₁ , Yongchul G. Chung ₁

Affiliation

There has been a recent report regarding the existence of solid-like H₂ adsorption in nanoporous materials. Herein, we employed grand canonical Monte Carlo (GCMC) simulations on a series of metal–organic frameworks with 1D and 3D channels to investigate the limitation of a model-based approach in estimating the H₂ adsorption capacities. The excess hydrogen uptakes of several structures with pore sizes ranging from 5 to 37 Å were computationally predicted. The pore volume and the density of adsorbed H₂ were obtained by fitting the Tóth equation to the excess H₂ isotherm data from the simulation. The results were compared with the data obtained from direct simulation. Sensitivity analyses show that the pore volume and the density of adsorbed H₂, predicted from model-based fitting, are not accurate enough to estimate the adsorbed H₂ density and the pore volume, especially for the materials with 1D channels.

中文翻译：

基于模型估计纳米多孔材料氢吸附能力的局限性：分子模拟研究

最近有关于纳米多孔材料中存在类似固体的H ₂吸附的报道。在此，我们在一系列具有 1D 和 3D 通道的金属-有机框架上采用了正则蒙特卡罗 (GCMC) 模拟，以研究基于模型的方法在估计 H ₂吸附容量方面的局限性。计算预测了孔径范围为 5 到 37 Å 的几种结构的过量氢吸收。通过将 Tóth 方程拟合到过量的 H ₂中获得孔体积和吸附 H ₂的密度来自模拟的等温线数据。结果与从直接模拟获得的数据进行了比较。灵敏度分析表明，孔体积和吸附的H的密度₂，从基于模型的拟合预测，不估计吸附ħ足够精确的₂密度和孔体积，特别是对于具有一维信道的材料。

更新日期：2021-08-26

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