双层石墨三炔中CO2/N2/H2O混合气体的碳捕获与分离：分子动力学研究
Carbon Capture and Separation from CO2/N2/H2O Gaseous Mixtures in Bilayer Graphtriyne: A Molecular Dynamics Study
摘要：
采用分子动力学模拟对石墨三炔双层膜从CO2/N2/H2O混合气体中捕集和分离CO2的过程进行了模拟。基于改进的力场公式，对燃烧后过程中混合物分离的特定系统进行了精确的从头计算，模拟了层的气体吸收能力，渗透性以及选择性。研究了压力和温度对石墨三炔层分离性能的影响。与单层石墨三炔相比，双层石墨三炔由于层间区域作为吸附位点的作用，可以以相对较好的选择性吸附更多的分子。在333 K和4 atm的压力下，CO2/N2和CO2/H2O的层间吸附选择性分别为20.23和1.85。我们还观察到，双层graphtriyne膜具有高的CO2和H2O渗透性相比，N2与渗透选择性范围从4.8至6.5。此外，我们发现，渗透和吸附取决于所施加的温度;在高温下，渗透和吸附倾向于降低所有分子。
英文摘要：
Molecular dynamics simulations have been performed for CO2 capture and separation from CO2/N2/H2O gaseous mixtures in bilayer graphtriyne. The gas uptake capacity, permeability as well as selectivity of the layers were simulated based on an improved formulation of force fields tested on accurate ab initio calculations on specific systems for mixture separation in post-combustion process. The effect of pressure and temperature on the separation performances of graphtriyne layers was investigated. Compared with the single layer graphtriyne, bilayer graphtriyne can adsorb more molecules with relatively good selectivity, due to the action of the interlayer region as an adsorption site. The interlayer adsorption selectivity of CO2/N2 and CO2/H2O at a temperature of 333 K and a pressure of 4 atm have been found to be equal to about 20.23 and 1.85, respectively. We also observed that the bilayer graphtriyne membrane has high CO2 and H2O permeances compared to N2 with permeance selectivity ranging from 4.8 to 6.5. Moreover, we found that permeation and adsorption depend on the applied temperature; at high temperatures permeation and adsorption tend to decrease for all molecules.
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