Pure methane is an alternative source of cleaner energy. Although, natural gas contains around 90% of methane, there are other heavier alkanes such as ethane and propane. Presence of these heavier hydrocarbons affects the reusability of an adsorbed natural gas system (ANG). Thus, separation of these higher alkanes from methane is important. In the present study, we employed molecular simulation techniques to assess the performance of MOF Cu-BTC for separation of methane from ethane and propane at 298 K and for a range of pressure. The assessment was carried out on the basis of variety of performance metrics suitable for adsorption based separation. The performance metrics that we relied upon are adsorption selectivity, working capacity, regenerability ($\text{R}\%$), adsorption performance score (APS), diffusion selectivity, and membrane selectivity. We investigated the performance for two equimolar binary mixtures – methane/ethane and methane/propane, and two ternary mixtures – one equimolar mixture and the other containing 90% methane, 7% ethane, and 3% propane. The adsorption selectivity of ethane over methane and propane over methane are really attractive indicating good performance of the MOF in separating the two binary mixtures. We also investigated the effect of the presence of ethane and propane on the mobility of methane. The diffusivities of methane, although, reduces by some factor in presence of ethane and propane, are sufficiently higher at all the pressures and at different compositions with ethane and propane. Finally, we assessed the performance of Cu-BTC as a membrane for separation of methane from ethane and propane.

纯甲烷是清洁能源的替代来源。尽管天然气中约含90％的甲烷，但还有其他较重的烷烃，例如乙烷和丙烷。这些重烃的存在会影响吸附天然气系统（ANG）的可重复使用性。因此，将这些高级烷烃与甲烷分离是重要的。在本研究中，我们采用分子模拟技术评估了MOF Cu-BTC在298 K和一定压力范围下从乙烷和丙烷中分离甲烷的性能。评估是基于适用于基于吸附的分离的各种性能指标进行的。我们所依赖的性能指标是吸附选择性，工作能力，可再生性（$\text{[R}％$），吸附性能得分（APS），扩散选择性和膜选择性。我们研究了两种等摩尔二元混合物（甲烷/乙烷和甲烷/丙烷）和两种三元混合物（一种等摩尔混合物，另一种包含90％甲烷，7％乙烷和3％丙烷）的性能。乙烷对甲烷的吸附选择性和丙烷对甲烷的吸附选择性非常吸引人，这表明MOF在分离两种二元混合物中表现出良好的性能。我们还研究了乙烷和丙烷的存在对甲烷迁移率的影响。尽管在乙烷和丙烷的存在下甲烷的扩散率降低了一些，但在所有压力下以及在乙烷和丙烷的不同组成下，甲烷的扩散率都足够高。最后，