The Calculation of 3D Solubility Parameters Using Molecular Models

In this paper we describe the use of molecular mechanics models to examine detailed intermolecular interactions within the liquid state of a common nonionic surfactant system, nonyl phenol ethoxylate (NPE). Using constant energy molecular dynamics simulations we have studied the relative strengths of dispersive interactions versus polar interactions and have estimated three dimensional solubility parameters for NPE systems as a function of temperature and ethylene oxide content. The predictions at 300 K are in good agreement with three dimensional solubility parameters predicted using group contribution tables. Models of the amorphous liquid state were represented by single molecular structures of NPE in a periodic cell. The solubility parameters predicted with these models were in good agreement with those values derived from models having eight NPE molecules packed into a cell with the exception of the electrostatic interactions, which are the most sensitive to system size effects.