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首页> 外文期刊>Applied thermal engineering: Design, processes, equipment, economics >Evaluation of CH4 and CO2 adsorption on HKUST-1 and MIL-101(Cr) MOFs employing Monte Carlo simulation and comparison with experimental data
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Evaluation of CH4 and CO2 adsorption on HKUST-1 and MIL-101(Cr) MOFs employing Monte Carlo simulation and comparison with experimental data

机译：蒙特卡罗模拟评估HKUST-1和MIL-101（Cr）MOF对CH4和CO2的吸附并与实验数据进行比较

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摘要

Many researches related to the simulation and experimentation of gas storage on HKUST-1 and MIL-101 (Cr) metal organic frameworks (MOFs) are conducted to provide a green living environment. To achieve better understanding of adsorption capability of these MOFs, it is necessary to understand the limitations between simulation and the actual experiments. Both HKUST-1 and MIL-101(Cr) are undergone methane and carbon dioxide adsorption through grand canonical Monte Carlo (GCMC) simulation and experimental investigation by a volumetric apparatus. The amount of CH4/CO2 uptakes obtained from GCMC simulations are compared with experimental data for (i) the temperatures ranging from 130 K to 298 K and pressures up to 600 kPa (for CH4) and (ii) the temperatures varying from 303 K to 343 K and pressures up to 10 bar (for CO2). The simulation results are to be found consistent with the experimental data within 5-10% error ranges. However GCMC exhibits overestimation at higher pressures. Two strong adsorption sites due to Coulomb and van der Waals attractions toward CH4/CO2 molecules are found from the observation of simulation results in MOF structures. The isosteric heat of adsorptions is also calculated employing Clausius Clapeyron relation as well as GCMC simulation. (C) 2016 Elsevier Ltd. All rights reserved.
机译：为了提供绿色的生活环境，进行了许多与在HKUST-1和MIL-101（Cr）金属有机框架（MOF）上进行储气模拟和实验相关的研究。为了更好地理解这些MOF的吸附能力，有必要了解模拟与实际实验之间的局限性。 HKUST-1和MIL-101（Cr）均通过大范式蒙特卡洛（GCMC）模拟和通过容积仪器进行的实验研究而受到甲烷和二氧化碳的吸附。将通过GCMC模拟获得的CH4 / CO2吸收量与（i）130 K至298 K的温度和最高600 kPa的压力（对于CH4）和（ii）303 K至343 K，压力最高10 bar（用于CO2）。发现仿真结果与5-10％误差范围内的实验数据一致。但是，GCMC在较高压力下表现出高估。通过在MOF结构中模拟结果的观察，发现了由于库仑和范德华力对CH4 / CO2分子的吸引而产生的两个强吸附位点。还使用克劳修斯·克拉皮龙关系以及GCMC模拟计算吸附的等排热。 （C）2016 Elsevier Ltd.保留所有权利。

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