Acta Chimica Sinica ›› 2003, Vol. 61 ›› Issue (11): 1740-1746. Previous Articles     Next Articles

Original Articles

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

邵晓红;黄世萍;汪文川   

  1. 北京化工大学理学院;北京化工大学化学工程学院分子与材料模拟实验室
  • 发布日期:2003-11-15

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

Shao Xiaohong;Huang Shiping;Wang Wenchuan   

  1. College of Science, College of Chemical Engineering, Beijing University of Chemicald Technology;College of Science, Laboratory of Molecular and Materials Simulation, Beijing University of Chemicalds Technology
  • Published:2003-11-15

The separation of binaiy mixture of N_2 and CCl_4 using activated carbon is studied by the new method of density functional theoiy proposed by Kierlik and Rosinberg. We discussed the effects of pore size, pressure and temperature on selectivity of CCl_4 for the N_2/CCl_4 mixtures. The study gave references of absorbing CCl_4 from air in diffei'ent condition. The nitrogen and CCl_4 molecules are modeled as Ixnnard-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 ihe scaled field particle theory. The results indicate that the pore size of 1.39 nra is the ideal size to separate CCl_4 from air with molar fraction of 1 % .

Key words: NITROGEN, CARBON TETRACHLORIDE, ADSORBENT, SELECTIVITY, PORE SIZE

CLC Number: