物理化学学报 >> 2010, Vol. 26 >> Issue (06): 1637-1642.doi: 10.3866/PKU.WHXB20100619

量子化学及计算化学 上一篇    下一篇

空气中微量1,1,1,2-四氟乙烷吸附分离的分子模拟

张翔, 马聪聪, 张学军, 邵晓红, 曹达鹏   

  1. 北京化工大学分子材料模拟实验室, 北京 100029; 北京化工大学, 碳纤维及功能高分子教育部重点实验室, 北京 100029
  • 收稿日期:2010-01-26 修回日期:2010-03-16 发布日期:2010-05-28
  • 通讯作者: 邵晓红 E-mail:shaoxh@mail.buct.edu.cn

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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摘要：

利用实验和巨正则系综蒙特卡罗(GCMC)方法研究了N2/HFC-134a (1,1,1,2-四氟乙烷)二元混合物在活性碳纤维(ACF)内的吸附分离. 重点讨论了孔径、压强及温度对HFC-134a吸附选择性的影响, 为不同条件下吸附空气中的微量HFC-134a提供了理论参考. 结果表明: 较小孔径、低压以及低温条件有利于HFC-134a的吸附分离. 在常温下, HFC-134a在带有孔径分布的活性碳纤维材料内的吸附选择性可以达到62, 表明我们所制备的活性碳纤维材料可以较好地分离空气中微量的HFC-134a. 特别地, 在常温和0.41×105 Pa 下, 0.75 nm的碳孔对HFC-134a的吸附选择性达到了230. 因此, 为了有效地吸附空气中的HFC-134a, 推荐使用小孔径的碳材料.

关键词: 巨正则蒙特卡罗方法, 吸附选择性, 1,1,1,2-四氟乙烷活性碳纤维

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

MSC2000: 

  • O647