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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