ESTIMATION OF THE 3-DIMENSIONAL SOLUBILITY PARAMETERS OF ALKYL PHENOL ETHOXYLATES USING MOLECULAR-DYNAMICS

In this paper we report the estimation of the cohesive energy density and three-dimensional solubility parameters for a common nonionic surfactant (alkyl phenol ethoxylate) using atomistically detailed models of the glassy phase and a classical force field. Energy minimization and constant temperature molecular dynamics methods were used to estimate the solubility parameters for quenched systems as well as systems with kinetic energies corresponding to 300 and 400 K. The relative effects of temperature on the energy contributions due to dispersive, electrostatic, and hydrogen bonding interactions found in these simulations are consistent with the known phase behavior of these materials. The advantages of this approach over group contribution methods are discussed. © 1992.