Acta Phys. -Chim. Sin. ›› 2010, Vol. 26 ›› Issue (06): 1637-1642.doi: 10.3866/PKU.WHXB20100619

• QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY • Previous Articles     Next Articles

Adsorption Separation of a Small Amount of 1,1,1,2-Tetrafluoroethane in Air Using Molecular Simulation

ZHANG Xiang, MA Cong-Cong, ZHANG Xue-Jun, SHAO Xiao-Hong, CAO Da-Peng   

  1. Laboratory of Molecular and Materials Simulation, Beijing University of Chemical Engineering, Beijing 100029, P. R. China; Key Laboratory of Carbon Fiber and Functional Polymers, Ministry of Education, Beijing University of Chemical Engineering, Beijing 100029, P. R. China
  • Received:2010-01-26 Revised:2010-03-16 Published:2010-05-28
  • Contact: SHAO Xiao-Hong E-mail:shaoxh@mail.buct.edu.cn

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Abstract:

The adsorption and separation of a binary mixture of N2 and HFC-134a (1,1,1,2-tetrafluoroethane) on activated carbon fibers (ACFs) was investigated by experiment and the grand canonical Monte Carlo (GCMC) method. The effects of pore size, pressure and temperature on the selectivity of HFC-134a over N2 on ACF were investigated. Results show that the selectivity of HFC-134a decreases with an increase in pore size, pressure and temperature. The selectivity of HFC-134a on ACF with a pore size distribution reaches 62 at room temperature, indicating that our sample is an excellent candidate for the removal of HFC-134a from air. In particular, the selectivity of HFC-134a over nitrogen on ACF with pores of 0.75 nm in size can reach 230 at 0.41×105 Pa and room temperature. Therefore, carbon materials with small pores are recommended to adsorb HFC-134a efficiently.

Key words: Grand canonical Monte Carlo method, Absorption selectivity, 1,1,1,2-Tetrafluoroethane, Activated carbon fiber