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Molecular Insights on the CH4/CO2 Separation in Nanoporous Graphene and Graphene Oxide Separation Platforms: Adsorbents versus Membranes
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2017-05-17 00:00:00 , DOI: 10.1021/acs.jpcc.7b03728 Amir Khakpay 1 , Farzin Rahmani 1 , Sasan Nouranian 1 , Paul Scovazzo 1
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2017-05-17 00:00:00 , DOI: 10.1021/acs.jpcc.7b03728 Amir Khakpay 1 , Farzin Rahmani 1 , Sasan Nouranian 1 , Paul Scovazzo 1
Affiliation
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Molecular dynamics simulations were performed to gain fundamental molecular insights on the concentration-dependent adsorption and gas transport properties of the components in a CH4/CO2 gaseous mixture in single- and double-layered nanoporous graphene (NPG) and graphene oxide (NPGO) separation platforms. While these platforms are promising for a variety of separation applications, much about the relevant gas separation mechanisms in these systems is still unexplored. Based on the gas adsorption results in this work, at least two layers of CO2 are formed on the gas side of both NPG and NPGO, while no adsorption is observed for pure CH4 on the single-layered NPG. In contrast, increasing the CH4 concentration in the CH4/CO2 mixture leads to an enhancement of the CH4 adsorption on both separation platforms. The through-the-pore diffusion coefficients of both CO2 and CH4 increase with an increase in the CH4 concentration for all NPG and NPGO systems. The permeance of CO2 is smaller than that of CH4, suggesting the NPG and NPGO platforms are more suitable as CO2 adsorbents or membranes for the CH4/CO2 (rather than the CO2/CH4) separation. The highest observed selectivities for the CH4/CO2 separation in the NPG and NPGO platforms are about 5 and 6, respectively.
中文翻译：
纳米多孔石墨烯和氧化石墨烯分离平台中CH 4 / CO 2分离的分子洞察：吸附剂与膜
进行了分子动力学模拟，以获取有关分子在单层和双层纳米多孔石墨烯（NPG）和氧化石墨烯（NPGO）中CH 4 / CO 2气态混合物中各组分的浓度依赖性吸附和气体传输性质的基本分子见解分离平台。尽管这些平台有望用于各种分离应用，但有关这些系统中相关气体分离机制的许多内容仍未得到探索。基于该工作中的气体吸附结果，在NPG和NPGO的气体侧至少形成了两层CO 2，而在单层NPG上未观察到纯CH 4的吸附。相反，增加CH 4CH 4 / CO 2混合物中的高浓度导致两个分离平台上CH 4的吸附增强。对于所有NPG和NPGO系统，CO 2和CH 4的通孔扩散系数都随着CH 4浓度的增加而增加。CO 2的渗透率小于CH 4，表明NPG和NPGO平台更适合作为CH 2 / CO 2（而不是CO 2 / CH 4）分离的CO 2吸附剂或膜。CH 4的最高观察到的选择性NPG和NPGO平台中的/ CO 2分离分别约为5和6。
更新日期：2017-05-31
中文翻译：
纳米多孔石墨烯和氧化石墨烯分离平台中CH 4 / CO 2分离的分子洞察：吸附剂与膜
进行了分子动力学模拟，以获取有关分子在单层和双层纳米多孔石墨烯（NPG）和氧化石墨烯（NPGO）中CH 4 / CO 2气态混合物中各组分的浓度依赖性吸附和气体传输性质的基本分子见解分离平台。尽管这些平台有望用于各种分离应用，但有关这些系统中相关气体分离机制的许多内容仍未得到探索。基于该工作中的气体吸附结果，在NPG和NPGO的气体侧至少形成了两层CO 2，而在单层NPG上未观察到纯CH 4的吸附。相反，增加CH 4CH 4 / CO 2混合物中的高浓度导致两个分离平台上CH 4的吸附增强。对于所有NPG和NPGO系统，CO 2和CH 4的通孔扩散系数都随着CH 4浓度的增加而增加。CO 2的渗透率小于CH 4，表明NPG和NPGO平台更适合作为CH 2 / CO 2（而不是CO 2 / CH 4）分离的CO 2吸附剂或膜。CH 4的最高观察到的选择性NPG和NPGO平台中的/ CO 2分离分别约为5和6。
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