物理化学学报 >> 2004, Vol. 20 >> Issue (11): 1303-1307.doi: 10.3866/PKU.WHXB20041104

研究论文 上一篇    下一篇

用实验和模拟计算确定SiO2空心微球的孔径分布

乐园; 陈建峰; 汪文川   

  1. 教育部超重力工程研究中心;　纳米材料先进制备技术与应用科学教育部重点实验室; 北京化工大学,北京　100029
  • 收稿日期:2004-03-12 修回日期:2004-06-02 发布日期:2004-11-15
  • 通讯作者: 陈建峰 E-mail:chenjf@mail.buct.edu.cn

Determination of Pore Size Distribution of Silica Hollow Microspheres by Experiment and Simulation

Le Yuan; Chen Jian-Feng; Wang Wen-Chuan   

  1. Research Center of the Ministry of Education for High Gravity Engineering and Technology;　Key Laboratory for Nanomaterials, Ministry of Education, Beijing University of Chemical Technology, Beijing　10002
  • Received:2004-03-12 Revised:2004-06-02 Published:2004-11-15
  • Contact: Chen Jian-Feng E-mail:chenjf@mail.buct.edu.cn

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摘要： 用巨正则系综蒙特卡罗（GCMC）模拟方法结合统计积分方程（SIE）计算了SiO2空心微球球壳上的孔径分布（PSD）.HRTEM、XRD及氮气吸附等实验测试表明,SiO2空心微球的球壳上有无序的介孔孔道.在模拟中,基于实验数据,将SiO2空心微球模型化为具有一定孔径分布的园柱孔,流体模型化为Lennard-Jones(LJ)球,流体分子和孔壁间的相互作用采用Wang等人[10]最近提出的完全解析的势函数描述.模拟结果显示,用孔径分布拟合的吸附数据和实验吸附等温线吻合良好,说明PSD能够十分有效地表示SiO2空心微球的微孔结构.

关键词: SiO2空心微球, 　巨正则系综蒙特卡罗模拟, 　完全解析势函数, 　统计积分方程, 　孔径分布

Abstract: Grand canonical Monte Carlo (GCMC) simulation and statistics integral equation (SIE) have been used to determine the pore size distribution (PSD) of the silica hollow microspheres (SHMS).HRTEM, XRD and nitrogen adsorption results indicate the occurrence of disordered mesopores on the shells of SHMS. In the simulation, the SHMS have been modeled as cylindrical pore with pore size distribution according to the experimental data. The nitrogen is considered as Lennard-Jones (LJ) spherical molecule. The completely analytical potential model proposed by Wang[10] recently is applied to represent the interactions between the atoms inside the wall and the fluid molecules. The calculated results show that the simulated PSD data are in good agreement with the experimental date, which means that the proposed model for the SHMS is reliable and the combined method of GCMC and SIE is powerful for evaluation of the PSD of the silica hollow spheres.

Key words: Silica hollow microspheres, 　Grand canonical Monte Carlo simulation, 　Completely analytical potential model, 　Statistics integral equation(SIE), 　Pore size distribution(PSD)