Lab of Computational Chemistry, Department of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, China.
Langmuir. 2010 Apr 6;26(7):5160-6. doi: 10.1021/la903643f.
Capillary phase transitions of CH(4) confined in a series of metal-organic frameworks (MOFs) were investigated in this work using gauge cell Monte Carlo simulations. The results show that capillary phase transitions can occur in MOFs, and the effects of temperature, pore size, and adsorption energy are very significant. Furthermore, this work shows the confinement can induce a shift in critical point for fluids confined in MOFs, leading to a decrease in critical temperature and an increase in critical density. The critical point shift is more obvious for MOFs with small pore size and large adsorption energy.
本工作采用模拟腔蒙特卡罗方法研究了 CH(4)在一系列金属-有机骨架(MOFs)中的毛细相变。结果表明，MOFs 中可以发生毛细相变，温度、孔径和吸附能的影响非常显著。此外，本工作表明，受限可以诱导 MOFs 中流体的临界点发生移动，导致临界温度降低和临界密度增加。对于孔径小和吸附能大的 MOFs，临界点移动更为明显。
