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Molecular Dynamics Simulation of Distribution and Diffusion Behaviour of Oil–Water Interfaces

1
Key Laboratory of Energy Thermal Conversion and Control of Ministry of Education, School of Energy and Environment, Southeast University, Nanjing 210096, China
2
School of Hydraulic, Energy and Power Engineering, Yangzhou University, Yangzhou 225127, China
3
Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China
4
Jiangsu Key Laboratory of Micro and Nano Heat Fluid Flow Technology and Energy Application, School of Environmental Science and Engineering, Suzhou University of Science and Technology, Suzhou 215009, China
*
Author to whom correspondence should be addressed.
Academic Editors: Andrei Rotaru and Maria Dinescu
Molecules 2019, 24(10), 1905; https://doi.org/10.3390/molecules24101905 (registering DOI)
Received: 24 April 2019 / Revised: 11 May 2019 / Accepted: 16 May 2019 / Published: 17 May 2019
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Abstract

The distribution and diffusion behaviors of microscopic particles at fluorobenzene–water and pentanol–water interfaces are investigated using molecular dynamics simulation. The influences of Na+/Cl ions and the steric effects of organic molecules are examined. The concentration distributions of different species, the orientations of oil molecules at the interface, and oil–water interface morphology as well as the diffusion behaviors of water molecules are explored and analyzed. The results indicate that a few fluorobenzene molecules move into the water phase influenced by Na+/Cl ions, while the pentanol molecules at the interface prefer orientating their hydrophilic groups toward the water phase due to their large size. The water molecules more easily burst into the pentanol phase with larger molecular spaces. As the concentration of ions in the water phase increases, more water molecules enter into the pentanol molecules, leading to larger interface roughness and interface thickness. In addition, a lower diffusion coefficient for water molecules at the fluorobenzene–water interface are observed when introducing Na+/Cl ions in the water phase, while for the pentanol–water system, the mobility of interfacial water molecules are enhanced with less ions and inhibited with more ions. View Full-Text
Keywords: concentration distributions; interface roughness; oil–water interface; diffusion concentration distributions; interface roughness; oil–water interface; diffusion
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Zhang, C.; Dai, H.; Lu, P.; Wu, L.; Zhou, B.; Yu, C. Molecular Dynamics Simulation of Distribution and Diffusion Behaviour of Oil–Water Interfaces. Molecules 2019, 24, 1905.

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