Abstract：
In this study we analyse from a theoretical perspective the encapsulation of both gaseous H2 and CO2 at different conditions of pressure and temperature in a Type II porous liquid, composed by nanometric scale cryptophane-111 molecules dispersed in dichloromethane, using atomistic molecular dynamics. Gaseous H2 tends to occupy cryptophane-111\'s cavities in the early stages of the simulation; however, a remarkably greater selectivity of CO2 adsorption can be seen in the course of the simulation. Calculations were performed at ambient conditions first, and then varying temperature and pressure, obtaining some insight about the different adsorption found in each case. An evaluation of the host molecule cavities accessible volume was also performed, based on the guest that occupies the pore. Finally, a discussion between the different intermolecular host-guest interactions is presented, justifying the different selectivity obtained in the molecular simulation calculations. From the results obtained, the feasibility of a renewable separation and storage method for CO2 using these nanometric scale porous liquids is pointed out.
摘要：
在这项研究中，我们从理论角度分析了气态H2和CO2在不同压力和温度条件下在II型多孔液体中的封装，由分散在二氯甲烷中的纳米级隐托烷-111分子组成，使用原子分子动力学。在模拟的早期阶段，气态H2倾向于占据cryptophane-111的空腔；然而，在模拟过程中可以看到明显更大的CO2吸附选择性。首先在环境条件下进行计算，然后改变温度和压力，获得关于在每种情况下发现的不同吸附的一些见解。还进行了对主体分子腔可接近体积的评估，基于占据毛孔的客人。最后,讨论了不同的分子间主客体相互作用，证明分子模拟计算中获得的不同选择性。从获得的结果来看，指出了使用这些纳米级多孔液体对CO2进行可再生分离和存储方法的可行性。
