Collado Pablo, Piñeiro Manuel M, Pérez-Rodríguez Martín
CINBIO, Departamento de Física Aplicada, Universidade de Vigo, 36310 Vigo, Spain.
Nanomaterials (Basel). 2023 Jan 19;13(3):409. doi: 10.3390/nano13030409.
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.
在本研究中，我们从理论角度分析了在不同压力和温度条件下，由分散在二氯甲烷中的纳米级穴番-111分子组成的II型多孔液体对气态H₂和CO₂的封装情况，采用了原子分子动力学方法。在模拟初期，气态H₂倾向于占据穴番-111的空腔；然而，在模拟过程中可以看到CO₂吸附具有显著更高的选择性。首先在环境条件下进行计算，然后改变温度和压力，以了解每种情况下不同的吸附情况。还基于占据孔隙的客体对主体分子空腔的可及体积进行了评估。最后，对不同的分子间主客体相互作用进行了讨论，解释了分子模拟计算中获得的不同选择性。从获得的结果指出了使用这些纳米级多孔液体进行CO₂可再生分离和储存方法的可行性。
