School of Energy and Environment, Southeast University, Nanjing 210096, P. R. China.
Jiangsu Province Key Laboratory of Solar Energy Science and Technology, Nanjing 210096, P. R. China.
J Phys Chem B. 2021 May 27;125(20):5387-5396. doi: 10.1021/acs.jpcb.1c02450. Epub 2021 May 13.
Porous liquids (PLs) as a new class of materials have broad application prospects in many areas such as gas separation and storage, air separation, and homogeneous catalysis. Here, molecular dynamics simulations were used to advance the understanding of PLs with different canopy structures. PLs composed of hollow SiO molecules, which were functionalized with polymer chains containing coronas and canopies to make them liquid at accessible temperatures, were quite different from pure SiO nanoparticles. It was found that linear and long canopy structures were better for dispersion of PLs, which was mainly due to the steric hindrance effect instead of electrostatic (charge) repulsion. In addition, simulation results demonstrated that PLs with long and linear polymer chains tended to have smaller relative entanglement depth, which means lower viscosity and better fluidity. Moreover, to keep intrinsic pores empty, PLs should possess long and linear canopies.
多孔液体（PLs）作为一类新型材料，在气体分离与储存、空气分离和均相催化等多个领域具有广阔的应用前景。在这里，我们使用分子动力学模拟来深入了解具有不同伞状结构的 PLs。由空心 SiO 分子组成的 PLs，其功能化的聚合物链带有冠层和伞状结构，使其在可达到的温度下呈液态，这与纯 SiO 纳米粒子有很大的不同。研究发现，线性和长伞状结构更有利于 PLs 的分散，这主要是由于空间位阻效应，而不是静电（电荷）排斥。此外，模拟结果表明，具有长线性聚合物链的 PLs 往往具有较小的相对缠结深度，这意味着较低的粘度和更好的流动性。而且，为了保持内部孔为空，PLs 应该具有长线性的伞状结构。
