Molecular Dynamics Simulation of Distribution and Diffusion Behaviour of Oil–Water Interfaces
AbstractThe 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
Share & Cite This Article
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.
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(10):1905.Chicago/Turabian Style
Zhang, Chengbin; Dai, Hanhui; Lu, Pengfei; Wu, Liangyu; Zhou, Bo; Yu, Cheng. 2019. "Molecular Dynamics Simulation of Distribution and Diffusion Behaviour of Oil–Water Interfaces." Molecules 24, no. 10: 1905.
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.