Collado Pablo, Piñeiro Manuel M, Pérez-Rodríguez Martín
Departamento de Física Aplicada, Universidade de Vigo, E36310 Vigo, Spain.
Instituto de Química Física Blas Cabrera, Consejo Superior de Investigaciones Científicas (CSIC), E28006 Madrid, Spain.
Int J Mol Sci. 2024 Feb 27;25(5):2718. doi: 10.3390/ijms25052718.
A theoretical molecular simulation study of the encapsulation of gaseous SO 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 SO 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 SO bubble in the simulation box. Finally, an evaluation of the radial distribution function of cryptophane-111 and gaseous SO was also performed. From the results obtained, the feasibility of a renewable separation and storage method for SO using porous liquids is mentioned.
本文介绍了在不同温度条件下气态SO在II型多孔液体中的包封的理论分子模拟研究。该系统由分散在二氯甲烷中的笼状穴番-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SO几乎倾向于完全占据穴番-111的空腔。在300 K和283 K下进行了计算，并对每种情况下发现的不同吸附情况有了一些了解。还研究了不同系统尺寸的模拟。通过在模拟盒中插入一个SO气泡，采用了类似实验的方法。最后，还对穴番-111和气态SO的径向分布函数进行了评估。从获得的结果中，提到了使用多孔液体对SO进行可再生分离和储存方法的可行性。
