Citation: ZHANG Xiang, MA Cong-Cong, ZHANG Xue-Jun, SHAO Xiao-Hong, CAO Da-Peng. Adsorption Separation of a Small Amount of 1,1,1,2-Tetrafluoroethane in Air Using Molecular Simulation[J]. Acta Physico-Chimica Sinica, 2010, 26(06): 1637-1642. doi: 10.3866/PKU.WHXB20100619
空气中微量1,1,1,2-四氟乙烷吸附分离的分子模拟
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.
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关键词:
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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
English
Adsorption Separation of a Small Amount of 1,1,1,2-Tetrafluoroethane in Air Using Molecular Simulation
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.
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