| SBA-15介观相形成过程的耗散粒子动力学模拟 |
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| 引用本文： | 陈汇勇,吴永标,周碧红,奚红霞,夏启斌,李忠,钱宇. SBA-15介观相形成过程的耗散粒子动力学模拟[J]. 化工学报, 2009, 60(8): 2024-2030 |
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| 作者姓名： | 陈汇勇 吴永标 周碧红 奚红霞 夏启斌 李忠 钱宇 |
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| 作者单位： | 华南理工大学化学与化学工程学院,广东,广州,510640;华南理工大学化学与化学工程学院,广东,广州,510640;华南理工大学化学与化学工程学院,广东,广州,510640;华南理工大学化学与化学工程学院,广东,广州,510640;华南理工大学化学与化学工程学院,广东,广州,510640;华南理工大学化学与化学工程学院,广东,广州,510640;华南理工大学化学与化学工程学院,广东,广州,510640 |
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| 基金项目： | 国家自然科学基金项目(20536020,20876061);;教育部留学回国人员科研启动基金项目;;国家高技术研究发展计划项目(2006AA06A310)~~ |
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| 摘 要： | 采用耗散粒子动力学方法（dissipative particle dynamics,DPD）,以介孔分子筛SBA-15的合成原料P123/TEOS/H2O为研究体系,模拟了P123/TEOS超分子自组装行为,及剪切力作用下介孔分子筛SBA-15六角介观相的形成过程。结果表明：在水溶液中,P123与TEOS两相能够发生协同作用自组装形成超分子聚集体（胶束）,该胶束由疏水的PPO球核、亲水的PEO球壳以及聚集包裹在P123外部的TEOS组成;引入稳恒剪切力后,P123/TEOS超分子聚集体则会逐渐转变成规整的六角结构,并最终形成SBA-15六角介观相,这与实际材料的TEM电镜图片相吻合。可以说,DPD模拟方法是一个研究有序介孔分子筛SBA-15形成机理的有效手段,可为实验合成提供介观层面上的重要信息。此外,还拓展了DPD模拟在超分子自组装介观尺度研究方面的新应用。
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| 关 键 词： | SBA-15 P123 介观相 耗散粒子动力学 超分子自组装 |
| 收稿时间： | 2008-11-04 |
| 修稿时间： | 2009-4-11 |
Dissipative particle dynamics simulation of SBA-15 mesophase formation |
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| CHEN Huiyong,WU Yongbiao,ZHOU Bihong,XI Hongxia,XIA Qibin,LI Zhong,QIAN Yu. Dissipative particle dynamics simulation of SBA-15 mesophase formation[J]. Journal of Chemical Industry and Engineering(China), 2009, 60(8): 2024-2030 |
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| Authors: | CHEN Huiyong WU Yongbiao ZHOU Bihong XI Hongxia XIA Qibin LI Zhong QIAN Yu |
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| Affiliation: | School of Chemistry and Chemical Engineering;South China University of Technology;Guangzhou 510640;Guangdong;China |
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| Abstract: | Dissipative particle dynamics (DPD) method is performed to investigate the surfactant-silica cooperative organization effects in the mesoporous silica SBA-15 formation process, and steady shear is introduced to represent stirring in actual experiment.Simulation results show that uniform spherical super-molecular micelles can be assembled by the cooperation of the two precursors in SBA-15 formation, the template copolymer (P123) and the silica source (TEOS).The hydrophobic PPO micelle cores play a decisive role in the uniform mesopore formation process of SBA-15, while the hydrophilic PEO micelle coronas interact with the silica matrix to form the micropores upon calcinations.When steady shear introduced into the simulation system, the P123/TEOS super-molecular assembly no longer form spherical micelles, but form cylindrical micelles with hexagonally array, and finally form the structure of SBA-15.The simulation results proved that the DPD method can exactly describe the surfactant-silica cooperative organization and the SBA-15 mesophase formation process, which is also an effective tool for investigating the formation mechanism of ordered mesoporous silica. |
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| Keywords: | SBA-15 P123 mesophase dissipative particle dynamics super-molecular assemble |
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