| 烷烃修饰SiO_2纳米颗粒油/水界面吸附特性的分子动力学模拟 |
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| 引用本文： | 罗健辉,丁彬,燕友果,王平美,陈海香,张军,胡松青. 烷烃修饰SiO_2纳米颗粒油/水界面吸附特性的分子动力学模拟[J]. 中国石油大学学报(自然科学版), 2015, 0(2): 130-136 |
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| 作者姓名： | 罗健辉 丁彬 燕友果 王平美 陈海香 张军 胡松青 |
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| 作者单位： | 中国石油集团科学技术研究院;中国石油大学理学院 |
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| 基金项目： | 中国石油科技创新基金项目(2013D-5006-0206)；中国石油天然气集团公司科学研究与技术开发项目(2011A-1001)；中央高校基础科研课题(13CX05019A) |
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| 摘 要： | 采用分子动力学方法对比研究烷烃修饰前后SiO2纳米颗粒在油/水界面的吸附组装行为,分析其密度分布、界面层厚度、界面张力等参量。结果表明:烷烃修饰后纳米颗粒疏水性增强,能自发地快速向油/水界面扩散运移,并在界面形成致密的组装单层膜;烷烃修饰纳米颗粒在油/水界面的吸附能够有效降低界面张力,提高水相对油相的携带能力。
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| 关 键 词： | 分子动力学模拟 SiO2纳米颗粒 修饰 烷烃 组装 界面张力 |
Molecular dynamics simulation of adsorption behavior of alkyl-modified SiO2 nanoparticles at oil/water interface |
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| LUO Jianhui,DING Bin,YAN Youguo,WANG Pingmei,CHEN Haixiang,ZHANG Jun and HU Songqing. Molecular dynamics simulation of adsorption behavior of alkyl-modified SiO2 nanoparticles at oil/water interface[J]. Journal of China University of Petroleum (Edition of Natural Sciences), 2015, 0(2): 130-136 |
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| Authors: | LUO Jianhui DING Bin YAN Youguo WANG Pingmei CHEN Haixiang ZHANG Jun HU Songqing |
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| Affiliation: | Research Institute of Science and Technology, CNPC, Beijing 100083, China,Research Institute of Science and Technology, CNPC, Beijing 100083, China,College of Science in China University of Petroleum, Qingdao 266580, China,Research Institute of Science and Technology, CNPC, Beijing 100083, China,College of Science in China University of Petroleum, Qingdao 266580, China,College of Science in China University of Petroleum, Qingdao 266580, China and College of Science in China University of Petroleum, Qingdao 266580, China |
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| Abstract: | Molecular dynamics simulation was adopted to investigate the adsorption and assembly behavior of original and alkyl-modified SiO2 nanoparticles at oil/water interface. Some parameters, such as density distribution, interfacial thickness, and interfacial tension were analyzed. The simulation results show that the hydrophobicity of alkyl-modified nanoparticles is strengthened. This induces the nanoparticles transfer to the oil/water interface, which forms a dense assembled monolayer. Also, the alkyl-modified nanoparticles at oil/water interface can effectively reduce the interfacial tension and increase the carrying capability of water phase to oil phase. |
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| Keywords: | molecular dynamics simulation SiO2 nanoparticles modification alkane assembly interfacial tension |
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