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Separation of CH4/C2H6 Mixture Using Functionalized Nanoporous Silicon Carbide Nanosheet
Energy & Fuels ( IF 5.2 ) Pub Date : 2018-05-29 00:00:00 , DOI: 10.1021/acs.energyfuels.8b01433
Jafar Azamat 1 , Alireza Khataee 1
Affiliation  

A gas separation process by 2D structure membranes has recently been considered. Some nanostructure membranes such as graphene have already been used extensively, but silicon carbide nanosheet (SiCNS) capabilities for gas separation have not been studied yet. Due to properties and structure of this nanosheet, it can be used for gas separation with high permeability and selectivity. In this regard, the separation of alkane mixtures, such as methane/ethane mixtures, is important due to their many industrial applications. Accordingly, we studied the capability of a SiCNS membrane using molecular dynamics simulation technique for separation of the CH4/C2H6 mixture. To separate the gas mixture by a SiCNS membrane, some engineered pores were created on the surface of the membrane. At the same time, some of these pores were functionalized by appropriate chemical groups. The potential of the mean force of methane and ethane molecules was calculated in the path of the pores, and the calculations showed that gas molecules (methane or ethane) with a low potential of the mean force could easily pass through the pore. Also, the effect of the presence of multi-SiCNS layers was investigated. The results showed that in some cases, with increasing the number of SiCNS layers, the selectivity of the system was increased.

中文翻译:

使用功能化的纳米多孔碳化硅纳米片分离CH 4 / C 2 H 6混合物

最近已经考虑了通过2D结构膜进行气体分离的方法。一些纳米结构的膜(例如石墨烯)已经被广泛使用,但是尚未研究碳化硅纳米片(SiCNS)用于气体分离的能力。由于该纳米片的性质和结构,它可以用于具有高渗透性和选择性的气体分离。在这方面,由于烷烃混合物例如甲烷/乙烷混合物的许多工业应用,因此它们的分离是重要的。因此,我们使用分子动力学模拟技术研究了SiCNS膜分离CH 4 / C 2 H 6的能力。混合物。为了通过SiCNS膜分离气体混合物,在膜的表面上形成了一些工程孔。同时,这些孔中的一些被适当的化学基团官能化。计算了甲烷和乙烷分子的平均力在孔道中的潜力,计算结果表明,具有较低平均力的气体分子(甲烷或乙烷)很容易通过孔隙。此外,研究了多层SiCNS层的存在的影响。结果表明,在某些情况下,随着SiCNS层数的增加,系统的选择性也随之增加。
更新日期:2018-05-29
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