| SiO2气凝胶分子动力学模拟研究进展 |
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| 引用本文： | 杨云,史新月,吴红亚,秦胜建,张光磊.SiO2气凝胶分子动力学模拟研究进展[J].人工晶体学报,2021,50(2):397-406. |
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| 作者姓名： | 杨云 史新月 吴红亚 秦胜建 张光磊 |
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| 作者单位： | 石家庄铁道大学材料科学与工程学院,石家庄 050043 |
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| 基金项目： | 国家自然科学基金(51502179);河北省自然科学基金(E2020210076) |
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| 摘 要： | 二氧化硅(SiO2)气凝胶是一种拥有三维骨架网络结构的纳米多孔材料,具有高孔隙率、低密度和低热导率等许多独特的性能。但是由于二氧化硅气凝胶本身的脆性及高温稳定性差等原因,限制了其大规模应用。二氧化硅气凝胶的热力学性能与其内部的三维骨架和孔结构紧密相关,掌握二氧化硅气凝胶内部微结构演化规律与宏观性能的关联,是改善其热力学性能的前提。分子动力学模拟可以从原子层面分析和探索气凝胶的结构并预测其热力学性能。本文对分子动力学模拟下二氧化硅气凝胶势函数、多孔结构建模、结构表征、力学性能和热性能方面进行了详细总结,有助于从原子层面解释二氧化硅气凝胶结构与性能之间的关系,为从成分和结构方面设计气凝胶提供一种理论指导方法。
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| 关 键 词： | SiO2气凝胶 分子动力学 微结构 力学性能 热性能 |
| 收稿时间： | 2020-10-21 |
Research Progress in Molecular Dynamics Simulation of SiO2 Aerogels |
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| YANG Yun,SHI Xinyue,WU Hongya,QIN Shengjian,ZHANG Guanglei.Research Progress in Molecular Dynamics Simulation of SiO2 Aerogels[J].Journal of Synthetic Crystals,2021,50(2):397-406. |
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| Authors: | YANG Yun SHI Xinyue WU Hongya QIN Shengjian ZHANG Guanglei |
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| Affiliation: | School of Materials Science and Engineering, Shijiazhuang Tiedao University, Shijiazhuang 050043, China |
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| Abstract: | Silica aerogels are nanoporous materials with three-dimensional framework network structure. Silica aerogels have many unique properties such as high porosity, low density, low thermal conductivity and acoustical insulation properties. However, due to the poor mechanical performance of silica aerogels such as brittleness and high temperature instability, the large-scale commercial application of silica aerogels is limited. The thermodynamic properties of silica aerogels are related to their three-dimensional ligament network and pore structure. Exploring the relationship between microstructure evolution and macroscopic properties of silica aerogels is essential for improving their thermodynamic properties. Molecular dynamics (MD) simulations are an appropriate tool for the study of mechanical properties from the atomistic level. Based on the accurate potential, MD simulations have correctly predicted the power law that relates thermal conductivity and density. MD simulations also analyze aerogel structure from the atomistic level and predict their thermodynamic performance. The interatomic potential, pore structure generation, structural characterization, mechanical properties and thermal conductivity of the silica aerogels from the aspect of MD simulations are summarized. This work contributes to explaining the relationship between the structure and properties of silica aerogels from the atomistic level, which can provide a theoretical guidance for designing silica aerogels in terms of composition and structure. |
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| Keywords: | SiO2 aerogel molecular dynamic microstructure mechanical property thermal property |
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