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Abstract：
A theoretical molecular simulation study of the encapsulation of gaseous SO2 at different temperature conditions in a type II porous liquid is presented here. The system is composed of cage cryptophane-111 molecules that are dispersed in dichloromethane, and it is described using an atomistic modelling of molecular dynamics. Gaseous SO2 tended to almost fully occupy cryptophane-111 cavities throughout the simulation. Calculations were performed at 300 K and 283 K, and some insights into the different adsorption found in each case were obtained. Simulations with different system sizes were also studied. An experimental-like approach was also employed by inserting a SO2 bubble in the simulation box. Finally, an evaluation of the radial distribution function of cryptophane-111 and gaseous SO2 was also performed. From the results obtained, the feasibility of a renewable separation and storage method for SO2 using porous liquids is mentioned.
摘要：
本文对气态SO2在不同温度条件下在II型多孔液体中的包封进行了理论分子模拟研究。该系统由分散在二氯甲烷中的笼状隐托烷-111分子组成，并使用分子动力学的原子模型进行描述。在整个模拟过程中，气态SO2倾向于几乎完全占据cryptophane-111腔。在300K和283K下进行计算，并获得了在每种情况下发现的不同吸附的一些见解。还研究了不同系统尺寸的模拟。通过在模拟盒中插入SO2气泡，还采用了类似实验的方法。最后,还对cryptophane-111和气态SO2的径向分布函数进行了评估。从获得的结果来看，提到了使用多孔液体对SO2进行可再生分离和存储方法的可行性。
