In recent years, many researchers have studied on the hydrogen storage properties of metal-organic frameworks (MOFs) by grand canonical Monte Carlo (GCMC) simulation. At present, the GCMC studies of Cu-BTC (BTC: benzene-1,3,5-tricarboxylate) which is a prototypical metal-organic framework mainly adopt the classical force fields, the simulation temperatures are mainly focus on 298 and 77 K, and most researchers did not consider the effects of quantum effects at low temperature. Therefore, we used the quantum effects to correct the classical force fields and the force fields with more accurate simulation results were used to simulate the hydrogen adsorption performances of Cu-BTC in the temperature range of 77–298 K and the pressure range of 1–8 MPa at each temperature. The results show that the effects of quantum effects on the hydrogen storage of Cu-BTC cannot be neglected and the corrected Dreiding force field can simulate hydrogen adsorption performances of Cu-BTC more accurately at low temperature. © 2017 American Institute of Chemical Engineers AIChE J, 2017

中文翻译：

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金属有机框架Cu-BTC在77–298 K下的储氢性能模拟

近年来，许多研究人员通过经典的蒙特卡洛（GCMC）模拟研究了金属有机骨架（MOF）的储氢特性。目前，作为典型金属有机骨架的Cu-BTC（BTC：苯-1,3,5-三羧酸苯）的GCMC研究主要采用经典力场，模拟温度主要集中在298 K和77 K，而且大多数研究人员并未考虑低温下量子效应的影响。因此，我们使用量子效应来校正经典力场，并且以更精确的模拟结果来模拟力场，以模拟Cu-BTC在77–298 K的温度范围和1–2的压力范围内的氢吸附性能。每个温度8 MPa。结果表明，不能忽略量子效应对Cu-BTC储氢的影响，修正的德立定力场可以更准确地模拟Cu-BTC在低温下的氢吸附性能。©2017美国化学工程师学会AIChE的Ĵ，2017年