物理化学学报 >> 2011, Vol. 27 >> Issue (09): 2065-2071.doi: 10.3866/PKU.WHXB20110919

理论与计算化学 上一篇    下一篇

二氧化碳/甲烷/氮气二元混合物在有序介孔碳材料CMK-3 中的吸附和分离

彭璇1, 张勤学2,3, 成璇3, 曹达鹏3   

  1. 1. 北京化工大学信息科学与技术学院, 北京 100029;
    2. 北京化工大学理学院, 北京 100029;
    3. 北京化工大学有机无机复合材料国家重点实验室材料分子设计模拟研究室, 北京 100029
  • 收稿日期:2011-04-20 修回日期:2011-06-08 发布日期:2011-08-26
  • 通讯作者: 彭璇 E-mail:pengxuan@mail.buct.edu.cn
  • 基金资助:

    国家自然科学基金(20806003)资助项目

Adsorption and Separation of CO2/CH4/N2 Binary Mixtures in an Ordered Mesoporous Carbon Material CMK-3

PENG Xuan1, ZHANG Qin-Xue2,3, CHENG Xuan3, CAO Da-Peng3   

  1. 1. College of Information Science and Technology, Beijing University of Chemical Technology, Beijing 100029, P. R. China;
    2. College of Science, Beijing University of Chemical Technology, Beijing 100029, P. R. China;
    3. Division of Molecular and Materials Simulation, State Key Laboratory of Organic-Inorganic Composites,Beijing University of Chemical Technology, Beijing 100029, P. R. China
  • Received:2011-04-20 Revised:2011-06-08 Published:2011-08-26
  • Contact: PENG Xuan E-mail:pengxuan@mail.buct.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20806003).

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摘要： 采用分子模拟与吸附理论研究了天然气成分在有序介孔碳材料CMK-3上的吸附和分离. 巨正则系综蒙特卡罗(GCMC)模拟表明, CH4和CO2气体的较优存储条件分别为208 K、4 MPa和298 K、6 MPa, 其最大超额吸附量分别为10.07 和14.85 mmol·g-1. 基于双位Langmuir-Freundlich (DSLF)模型, 使用理想吸附溶液理论(IAST)预测了不同二元混合物在CMK-3中的分离行为, 发现吸附选择性SCO2/CH4与SCH4/N2比较接近, 在298 K和4 MPa下约等于3, 而N2-CO2体系中的CO2吸附选择性较高, 可达到7.5, 说明CMK-3 是一种适合吸附和分离天然气组分的碳材料.

关键词: 巨正则系综蒙特卡罗, 吸附选择性, 理想吸附溶液理论, 甲烷, 二氧化碳, 氮气, CMK-3

Abstract: The adsorption and separation of natural gas in the ordered mesoporous carbon material CMK-3 was investigated by molecular simulation and adsorption theory. Grand canonical ensemble Monte Carlo (GCMC) simulations show that a maximum excess uptake of 10.07 and 14.85 mmol·g-1 is obtained at the optimum temperature and pressure of 208 K, 4 MPa for CH4 and 298 K, 6 MPa for CO2 adsorption, respectively. Based on the dual-site Langmuir-Freundlich (DSLF) model, ideal adsorption solution theory (IAST) was used to predict the adsorption and separation of binary mixtures. The adsorption selectivity of SCO2/CH4 is approximately the same as that of SCH4/N2, with a value of about 3 at 298 K and 4 MPa while the highest CO2 selectivity of 7.5 was found in the N2-CO2 system under the same conditions. This indicates that the CMK-3 material is a promising candidate for natural gas separation.

Key words: Grand canonical ensemble Monte Carlo, Adsorption selectivity, Ideal adsorption solution theory, Methane, Carbon dioxide, Nitrogen, CMK-3