用Kierlik-Rosinberg的DFT方法研究活性炭分离空气中微量CCl_4

Separation of CCl_4 from Air by Kierlik-Rosinberg's DFT Method on Activated Carbon

以N2 作为空气的主要成分 ,利用Kierlik和Rosinberg提出的密度函数理论 (densityfunctionaltheory ,KR DFT)研究了N2 /CCl4双元混合物在活性炭内的吸附 .重点讨论了孔径、压力和温度对CCl4吸附选择性的影响 ,为不同条件下吸附回收空气中的CCl4提供了理论参考 .在KR DFT计算中 ,N2 分子和CCl4分子模型化为单点的Lennard Jones球 ;流体分子与吸附剂材料之间的作用采用平均场理论中的 10 4 3模型 .在KR DFT方法中 ,自由能采用标度的场粒子理论 (scaledfieldparticletheory ,SPT)处理 .讨论了孔径、压力和温度对吸附选择性的影响 .研究结果表明 ,常温下当空气中CCl4的含量为 1%时 ,1.3

The separation of binary mixture of N-2 and CCl4 using activated carbon is studied by the new method of density functional theory proposed by Kierlik and Rosinberg. We discussed the effects of pore size, pressure and temperature on selectivity of CCl4 for the N-2/CCl4 mixtures. The study gave references of absorbing CCl4 from air in different condition. The nitrogen and CCl4 molecules are modeled as Lennard-Jones spherical molecules, and the well-known Steele' s 10-4-3 potential are used to represent the interaction between the fluid molecule and the solid wall. In DFT method, the Helmholtz free energy is dealt by the scaled field particle theory. The results indicate that the pore size of 1.39 nm is the ideal size to separate CCl4 from air with molar fraction of 1%.