Chemical Physics Letters ( IF 2.8 ) Pub Date : 2018-02-13 , DOI: 10.1016/j.cplett.2018.02.032 Tatiya Chokbunpiam , Siegfried Fritzsche , Vudhichai Parasuk , Jürgen Caro , Suttichai Assabumrungrat
Adsorption and diffusion of an equimolar feed mixture of CO2 and CO in MIL-127 at three different temperatures and pressures up to 12 bar were investigated by molecular simulations. The adsorption was simulated using Gibbs-Ensemble Monte Carlo (GEMC). The structure of the adsorbed phase and the diffusion in the MIL were investigated using Molecular Dynamics (MD) simulations. The adsorption selectivity of MIL-127 for CO2 over CO at 233 K was about 15. When combining adsorption and diffusion selectivities, a membrane selectivity of about 12 is predicted. For higher temperatures, both adsorption and diffusion selectivity are found to be smaller.
中文翻译:
MIL-127中CO 2 / CO混合物的分子模拟
通过分子模拟研究了在三种不同的温度和高达12 bar的压力下,CO 2和CO等摩尔进料混合物在MIL-127中的吸附和扩散。使用Gibbs-Ensemble Monte Carlo(GEMC)模拟吸附。使用分子动力学(MD)模拟研究了MIL中吸附相的结构和扩散。在233 K下,MIL-127对CO 2相对于CO的吸附选择性约为15。当结合吸附选择性和扩散选择性时,预计膜选择性约为12。对于较高的温度,发现吸附和扩散选择性都较小。