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烷烃修饰SiO₂纳米颗粒油/水界面吸附特性的分子动力学模拟
罗健辉¹,丁彬¹,燕友果²,王平美¹,陈海香²,张军²,胡松青²
(1.中国石油集团科学技术研究院,北京100083;2.中国石油大学理学院,山东青岛266580)

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。

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

DOI：10.3969/j.issn.1673-5005.2015.02.021

分类号::O 645.12

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)

Molecular dynamics simulation of adsorption behavior of alkyl-modified SiO₂ nanoparticles at oil/water interface

LUO Jianhui¹, DING Bin¹, YAN Youguo², WANG Pingmei¹, CHEN Haixiang², ZHANG Jun², HU Songqing²

(1.Research Institute of Science and Technology, CNPC, Beijing 100083, China;2.College of Science in China University of Petroleum, Qingdao 266580, China)

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.

Key words: molecular dynamics simulation SiO₂ nanoparticles modification alkane assembly interfacial tension