Molecular mechanics and dynamics simulations of various dispersant models on the water surface (001)
Five dispersant-molecule models of succinimide, acrylate, imide, phenylsulfonic and salicyl were used to study their interactions with the water surface (001). The interaction energy, molecular configuration, charge distribution and radial distribution function (RDF) curve for each of the dispersant molecules were analyzed from the molecular mechanics (MM) and molecular dynamics (MD) simulation results. It can be seen that the system energies, mostly electrostatic and hydrogen bond energies, were reduced significantly when the dispersant molecules interacted with the water surface. The hydrophilic group of a dispersant molecule can attach itself to the water surface firmly and reach for a stable energy-minimized configuration, which is helpful to the dispersants' dispersancy. The influence exerted by the hydrophobic group of the dispersant molecule, which was the substituted hydrocarbon chain of n-octadecanyl in this paper, is discussed in comparison with the naked polar headgroup. Steric configuration, charge distribution and substitute hydrocarbon chain of the dispersant molecule influenced the interaction between dispersants and polar water surface.
molecular mechanics dispersant molecular dynamics