| In this thesis, molecular simulation techniques have been used to address various solubility issues with two industrially important classes of non-ionic surfactants--alkyl phenol ethoxylates and cellulosics. In particular, a strategy has been developed to estimate the cohesive energy density (CED) and three dimensional solubility parameters both as a function of temperature and surfactant composition.; The simulation methodology uses a classical mechanics force field to describe detailed interactions between atoms. It is complemented by quantum mechanics (QM) calculations in order to estimate molecular interaction parameters and by molecular dynamics (MD) simulations in order to estimate the dynamics of atomic level interactions.; The computed results are compared to group contribution estimates. The advantages and limitations of the molecular simulation method are also discussed. (Abstract shortened by UMI.)... |
