Investigation of the surfactant effects on oil-water separation on nano- crystalline titanium dioxide substrate using molecular dynamics simulation

KH Babazadeh and M Foroutan, APPLIED SURFACE SCIENCE, 495, 143628 (2019).

DOI: 10.1016/j.apsusc.2019.143628

Nano-structures play an important role in oil-water separation, and it has recently been shown that nano-particles of titanium dioxide succeed in oil-water separation. In the current study, the behavior of oil-water mixture on a titanium dioxide substrate in the presence and in the absence of surfactant was studied using molecular dynamics simulation. Simulation results indicate that in the presence of surfactant, the oil- water interfacial tension decreases as a result of hydrogen bonding between water and the hydrophilic head of the surfactant. This is particularly illustrated by the calculation of both lifetime as well as number of hydrogen bonds and leads to the separation of water from oil.

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