摘要
通过巨正则蒙特卡洛方法计算了三种金属有机骨架材料(HKUST-1、PCN-14、Ni-PCN-14)对^(14)CH_(4)/N_(2)二元混合物的吸附选择性,结果表明,Ni-PCN-14对14CH4具有很强的吸附能力,对^(14)CH_(4)/N_(2)混合气体的选择性最大,且选择性随温度的升高而降低。采用分子动力学模拟,发现Ni-PCN-14孔径与^(14)CH_(4)的动力学直径最为接近,因此自扩散系数最低。并计算了无限稀释吸附热,发现^(14)CH_(4)在Ni-PCN-14中吸附热最大,可达4.671kcal/mol。
The adsorption selectivity of Three kinds of metal-organic frameworks(MOFs)including HKUST-1,PCN-14 and Ni-PCN-14 for^(14)CH_(4)/N_(2)binary mixture were calculated by the method of Grand canonical Monte Carlo.The results shown that,Ni-PCN-14 had a strong adsorption capacity for^(14)CH_(4)/N_(2)and the largest selectivity of^(14)CH_(4)/N_(2)which decreased with the increase of temperature.By molecular dynamics simulation,it was found that NiPCN-14 had the lowest self-diffusion coefficient because of its aperture was the closest to the kinetic diameter of^(14)CH_(4).Calculating the adsorption heat of infinite dilution,^(14)CH_(4)in Ni-PCN-14 was the largest,4.671 kcal/mol.
作者
李想
张佳瑾
李建伟
Li Xiang;Zhang Jiajin;Li Jianwei(College of Chemical Engineering,Beijing University of Chemical Technology,Beijing 100029)
出处
《化工新型材料》
CAS
CSCD
北大核心
2021年第11期192-197,共6页
New Chemical Materials
基金
国家自然科学基金(21506006)。
