| Au纳米粒子在超临界CO2中结构和相互作用 |
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| 引用本文： | 孙玲,杨晓宁. Au纳米粒子在超临界CO2中结构和相互作用[J]. 南京工业大学学报(自然科学版), 2012, 34(4): 69-73 |
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| 作者姓名： | 孙玲 杨晓宁 |
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| 作者单位： | 南京工业大学化学化工学院,材料化学工程国家重点实验室,江苏南京210009 |
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| 基金项目： | 国家自然科学基金资助项目，江苏省自然科学基金资助项目 |
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| 摘 要： | 为了可控制备分散性的Au纳米粒子,研究Au纳米粒子在溶剂中的界面结构及相互作用。采用分子动力学模拟方法研究不同温度下氟化的硫醇十二烷钝化的Au纳米粒子在超临界CO2中的界面结构和相互作用自由能。结果表明:温度升高会略微提升纯排斥的特征。通过自由能的分解,发现Au纳米内核与吸附的有机配体间的相互作用完全决定了自由能的排斥特征。焓熵分析结果表明自由能的排斥特征是由熵贡献引起的。
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| 关 键 词： | Au纳米粒子 超临界CO2 自由能 分子动力学模拟 |
Structure and interaction of Au nanoparticles in supercritical CO2 |
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| SUN Ling , YANG Xiaoning. Structure and interaction of Au nanoparticles in supercritical CO2[J]. Journal of Nanjing University of Technology, 2012, 34(4): 69-73 |
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| Authors: | SUN Ling YANG Xiaoning |
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| Affiliation: | (State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemistry and Chemical Engineering, Nanjing University of Technology,Nanjing 210009,China) |
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| Abstract: | To prepare gold nanoparticles with controllable dispersion feature,the inteifacial structures and interaction were required in solvent media.The inteifaeial structure and free energy between two 1 H, 1H,2H,2H-perfluorododecanethiol-eapped gold nanocrystals in supercritical carbon dioxide at different system temperatures was studied through molecular dynamic simulation.The free energy exhibited a slightly increased repulsion feature at higher temperature.The decomposition of the free energy showed that the interaction between the gold core and capping ligands wholly controlled the total profile of the free energy.An entropy-enthalpy analysis was performed and it demonstrated that the repulsive feature of the free energy was driven by the contribution of entropy. |
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| Keywords: | gold nanoparticle supercritical carbon dioxide free energy molecular dynamic simulation |
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