Initial Partition and Aggregation of Uncharged Polyaromatic Molecules at the Oil–Water Interface: A Molecular Dynamics Simulation Study

2014 ◽  
Vol 118 (4) ◽  
pp. 1040-1051 ◽  
Author(s):  
Robel B. Teklebrhan ◽  
Lingling Ge ◽  
Subir Bhattacharjee ◽  
Zhenghe Xu ◽  
Johan Sjöblom
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Water Interface ◽  
Oil Water ◽  
Initial Partition

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

Molecules ◽  
2019 ◽  
Vol 24 (10) ◽  
pp. 1905 ◽  
Author(s):  
Chengbin Zhang ◽  
Hanhui Dai ◽  
Pengfei Lu ◽  
Liangyu Wu ◽  
Bo Zhou ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Interface Roughness ◽  
Dynamics Simulation ◽  
Water Phase ◽  
Water Molecules ◽  
Water Interface ◽  
Oil Water ◽  
And Diffusion ◽  
Diffusion Behaviors

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.

Molecular dynamics simulation of four typical surfactants at oil/water interface

2017 ◽  
Vol 39 (9) ◽  
pp. 1258-1265 ◽  
Author(s):  
Peng Shi ◽  
Hui Zhang ◽  
Lin Lin ◽  
Chunhui Song ◽  
Qingguo Chen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Water Interface ◽  
Oil Water
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