论文标题
双层图中的CO2/N2/H2O气态混合物的碳捕获和分离：一项分子动力学研究
Carbon Capture and Separation from CO2/N2/H2O Gaseous Mixtures in Bilayer Graphtriyne: A Molecular Dynamics Study
论文作者
论文摘要
已经对分子动力学模拟进行了二氧化碳捕获和与双层图中的CO2/N2/H2O气态混合物的分离。基于对特定系统的精确计算测试的力场的提高制定的力场的提高，对层后的特定系统进行了对混合物分离的特定系统的测试，对层的气体吸收能力，渗透率以及层的选择性进行了模拟。研究了压力和温度对图形三层层分离性能的影响。与单层图相比，由于层间区域作为吸附位点的作用，双层图triyne可以以相对较高的选择性吸附更多的分子。在333 K的温度下，CO2/N2和CO2/H2O的层间吸附选择性分别分别等于4 atm的压力约为20.23和1.85。我们还观察到，与N2相比，双层图膜膜具有较高的二氧化碳和H2O渗透性，其渗透性选择性范围为4.8至6.5。此外，我们发现渗透和吸附取决于施加的温度。在高温下，所有分子的渗透和吸附往往会降低。
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.
