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A high-throughput screening of metal–organic framework based membranes for biogas upgrading
Faraday Discussions ( IF 3.3 ) Pub Date : 2021-04-28 , DOI: 10.1039/d1fd00005e Joseph Glover 1 , Elena Besley 1
Faraday Discussions ( IF 3.3 ) Pub Date : 2021-04-28 , DOI: 10.1039/d1fd00005e Joseph Glover 1 , Elena Besley 1
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Applications of biomethane as a source of renewable energy and transport fuel rely heavily on successful implementation of purification methods capable of removing undesirable impurities from biogas and increasing its calorific content. Metal–organic frameworks (MOFs) are competitive candidates for biogas upgrading due to a versatile range of attractive physical and chemical properties which can be utilised in membrane materials. In this work, we present a high-throughput computational screening methodology for efficient identification of MOF structures with promising gas separation performance. The proposed screening strategy is based on initial structural analysis and predictions of the single-component permeation of CO2, CH4 and H2S from adsorption and diffusion calculations at infinite dilution. The identified top performing candidates are subject to further analysis of their gas separation performance at the operating conditions of 10 bar and 298 K, using grand canonical Monte Carlo and equilibrium molecular dynamics simulations on equimolar CO2/CH4 and H2S/CH4 mixtures. The Henry constant for the adsorption of H2O was also calculated to determine the hydrophobicity of MOF structures, as the presence of H2O often leads to membrane instability and performance limitations. For the considered gas mixtures, the top MOF candidates exhibit superior separation capabilities over polymer-, zeolite-, and mixed matrix-based membranes as indicated by the predicted values of selectivity and permeability. The proposed screening protocol offers a powerful tool for the rational design of novel MOFs for biogas upgrading.
中文翻译：
用于沼气提质的金属有机骨架膜的高通量筛选
生物甲烷作为可再生能源和运输燃料的应用在很大程度上依赖于成功实施能够从沼气中去除不需要的杂质并增加其热量的净化方法。由于可用于膜材料的多种有吸引力的物理和化学特性，金属有机框架 (MOF) 是沼气升级的竞争候选者。在这项工作中，我们提出了一种高通量计算筛选方法，用于有效识别具有良好气体分离性能的 MOF 结构。所提出的筛选策略是基于对 CO 2、CH 4和 H 2的单组分渗透的初步结构分析和预测S 来自无限稀释下的吸附和扩散计算。使用大规范 Monte Carlo 和等摩尔 CO 2 /CH 4和 H 2 S/CH 4的平衡分子动力学模拟，对确定的表现最佳的候选者在 10 bar 和 298 K 的操作条件下进行气体分离性能的进一步分析混合物。还计算了吸附 H 2 O的亨利常数以确定 MOF 结构的疏水性，因为 H 2的存在O 经常导致膜不稳定和性能限制。对于所考虑的气体混合物，如选择性和渗透率的预测值所示，最佳 MOF 候选物表现出优于聚合物、沸石和混合基质基膜的分离能力。拟议的筛选协议为合理设计用于沼气升级的新型 MOF 提供了强大的工具。
更新日期：2021-04-28
中文翻译：
用于沼气提质的金属有机骨架膜的高通量筛选
生物甲烷作为可再生能源和运输燃料的应用在很大程度上依赖于成功实施能够从沼气中去除不需要的杂质并增加其热量的净化方法。由于可用于膜材料的多种有吸引力的物理和化学特性，金属有机框架 (MOF) 是沼气升级的竞争候选者。在这项工作中，我们提出了一种高通量计算筛选方法，用于有效识别具有良好气体分离性能的 MOF 结构。所提出的筛选策略是基于对 CO 2、CH 4和 H 2的单组分渗透的初步结构分析和预测S 来自无限稀释下的吸附和扩散计算。使用大规范 Monte Carlo 和等摩尔 CO 2 /CH 4和 H 2 S/CH 4的平衡分子动力学模拟，对确定的表现最佳的候选者在 10 bar 和 298 K 的操作条件下进行气体分离性能的进一步分析混合物。还计算了吸附 H 2 O的亨利常数以确定 MOF 结构的疏水性，因为 H 2的存在O 经常导致膜不稳定和性能限制。对于所考虑的气体混合物，如选择性和渗透率的预测值所示，最佳 MOF 候选物表现出优于聚合物、沸石和混合基质基膜的分离能力。拟议的筛选协议为合理设计用于沼气升级的新型 MOF 提供了强大的工具。
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