Jamali Seyed Hossein, Ramdin Mahinder, Becker Tim M, Rinwa Shwet Kumar, Buijs Wim, Vlugt Thijs J H
Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology , Leeghwaterstraat 39, 2628CB Delft, The Netherlands.
J Phys Chem B. 2017 Sep 7;121(35):8367-8376. doi: 10.1021/acs.jpcb.7b06547. Epub 2017 Aug 25.
Crown-ethers have recently been used to assemble porous liquids (PLs), which are liquids with permanent porosity formed by mixing bulky solvent molecules (e.g., 15-crown-5 ether) with solvent-inaccessible organic cages. PLs and crown-ethers belong to a novel class of materials, which can potentially be used for gas separation and storage, but their performance for this purpose needs to be assessed thoroughly. Here, we use molecular simulations to study the gas separation performance of crown-ethers as the solvent of porous liquids. The TraPPE force field for linear ether molecules has been adjusted by fitting a new set of torsional potentials to accurately describe cyclic crown-ether molecules. Molecular dynamics (MD) simulations have been used to compute densities, shear viscosities, and self-diffusion coefficients of 12-crown-4, 15-crown-5, and 18-crown-6 ethers. In addition, Monte Carlo (MC) simulations have been used to compute the solubility of the gases CO, CH, and N in 12-crown-4 and 15-crown-5 ether. The computed properties are compared with available experimental data of crown-ethers and their linear counterparts, i.e., polyethylene glycol dimethyl ethers.
冠醚最近被用于组装多孔液体（PLs），多孔液体是通过将体积较大的溶剂分子（例如15-冠-5醚）与无法被溶剂接近的有机笼混合而形成的具有永久孔隙率的液体。多孔液体和冠醚属于一类新型材料，它们有可能用于气体分离和储存，但其在此方面的性能需要进行全面评估。在此，我们使用分子模拟来研究作为多孔液体溶剂的冠醚的气体分离性能。通过拟合一组新的扭转势来调整线性醚分子的TraPPE力场，以准确描述环状冠醚分子。分子动力学（MD）模拟已被用于计算12-冠-4、15-冠-5和18-冠-6醚的密度、剪切粘度和自扩散系数。此外，蒙特卡罗（MC）模拟已被用于计算气体CO、CH和N在12-冠-4和15-冠-5醚中的溶解度。将计算得到的性质与冠醚及其线性类似物（即聚乙二醇二甲醚）的现有实验数据进行比较。
