Molecular dynamics studies on monolayer of cetyltrimethylammonium bromide surfactant formed at the air/water interface

Synthesis and micellar properties of surface-active ionic liquids: 1-Alkyl-3-methylimidazolium chlorides

“…First, the theoretical calculation overestimates N agg , because the molecular geometry is optimized for an isolated molecule in vacuum. Unlike molecular dynamics simulations, repulsive electrostatic interactions between monomers in the micelle [49][50][51], and their possible conformations, e.g., the average number of gauche bonds per hydrophobic chain [52], were not considered in our calculations. Their inclusion should increase the effective volume of the micellized monomer, hence decrease N agg .…”

Investigation of interfacial and structural properties of CTAB at the oil/water interface using dissipative particle dynamics simulations

“…It is well-known that self-assembly of CTAB molecules at liquid/liquid interfaces is essential for the preparation and stabilization of microemulsions, as well as of particular interest for various natural and industrial applications. The structural and dynamic properties of CTAB monolayer formed at the air/water interface have been investigated by Yuan et al using MD simulation [39]. However, the interfacial behavior of CTAB at the oil/water interface is still not fully understood, and it is of practical value for making further study on this.…”

Molecular dynamics study of oil detachment from an amorphous silica surface in water medium

“…Chanda et al used the decane molecules as oil medium [18]. The hydrocarbon tails decane are more vertically oriented at the oil/water interface [18,19]. R.J.K.…”

“…Then some researchers devoted their research to the surface of air/water or oil/water [18][19][20][21]. Chanda et al used the decane molecules as oil medium [18].…”