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    奚靖宇, 黄凯, 练成, 刘洪来. 单层多孔石墨烯膜结构对C2烃气体分离性能影响的分子动力学研究[J]. 华东理工大学学报(自然科学版). DOI: 10.14135/j.cnki.1006-3080.20230316001
    引用本文: 奚靖宇, 黄凯, 练成, 刘洪来. 单层多孔石墨烯膜结构对C2烃气体分离性能影响的分子动力学研究[J]. 华东理工大学学报(自然科学版). DOI: 10.14135/j.cnki.1006-3080.20230316001
    XI Jingyu, HUANG Kai, LIAN Cheng, LIU Honglai. Influence of Single-Layer Porous Graphene Membrane Structure on C2 Hydrocarbons Separation Performance: A Molecular Dynamics Study[J]. Journal of East China University of Science and Technology. DOI: 10.14135/j.cnki.1006-3080.20230316001
    Citation: XI Jingyu, HUANG Kai, LIAN Cheng, LIU Honglai. Influence of Single-Layer Porous Graphene Membrane Structure on C2 Hydrocarbons Separation Performance: A Molecular Dynamics Study[J]. Journal of East China University of Science and Technology. DOI: 10.14135/j.cnki.1006-3080.20230316001

    单层多孔石墨烯膜结构对C2烃气体分离性能影响的分子动力学研究

    Influence of Single-Layer Porous Graphene Membrane Structure on C2 Hydrocarbons Separation Performance: A Molecular Dynamics Study

    • 摘要: 利用分子动力学模拟研究了孔径、孔形状、官能团修饰对纳米多孔石墨烯膜分离C2烃气体的效率和选择性的影响。结果表明:孔径为0.439~0.484 nm的石墨烯膜对乙烷的截留性能较好,乙烯的通过率较高;圆形孔具有较高的气体通过效率,扁平孔具有较高的气体分离的选择性;孔短径为0.510 nm、孔长径为1.164 nm的石墨烯膜其乙烯通量较大,对乙烷的截留性能较好;孔径为0.596 nm且孔口周围带有两个羧基的石墨烯膜对乙烯的截留性能较好,乙炔的通过率较高。所得模拟结果为设计高效、高选择性分离C2烃气体的单层多孔石墨烯膜提供理论依据。

       

      Abstract: C2 hydrocarbons are important intermediates in petrochemical industry. Cryogenic rectification is broadly used to separate mixed C2 hydrocarbon gas to obtain pure C2 products, while this process consumes a lot of energy. Employing membrane separation technology to separate mixed gases can effectively reduce costs and energy consumption. Single-layer porous graphene membranes have great potential for mixed C2 hydrocarbons gas separation because of superior separation performance, however, related studies are scarce. Herein, molecular dynamics simulations were applied to study the effect on the efficiency and selectivity of C2 hydrocarbons gas separation by single-layer porous graphene membranes with different pore sizes, pore shapes, and modified functional groups. The results show that the single-layer porous graphene membranes with pore sizes of 0.439-0.484 nm exhibit great ethane retention and high ethylene passability. Circular pores show high gases passability and oval pores display high gases selectivity. Oval pores with short diameter of 0.510 nm and a long diameter of 1.164 nm are able to effectively pass ethylene molecules and retain ethane molecules. A pore size of 0.596 nm with two carboxyl groups can retain ethylene and pass acetylene. The simulation results provide theoretical insights on design of the single-layer porous graphene membranes to separate C2 hydrocarbons gases efficiently and selectively.

       

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