Transferable potentials for mixed alcohol-amine interactions

Transferable potentials for the hydrogen bonding interactions of alcohols with amines are characterized. These systems exhibit anomalously strong solvation interactions that make the formalism of discontinuous potentials (the SPEADMD model) especially advantageous relative to point charge potential models. Exothermic heats of mixing are observed along with activity coefficients less than unity. A database of 11 amines and 6 alcohols is analyzed with 27 binary mixtures to train and validate the solvation interactions. Comparisons are made to the Peng-Robinson and Peng-Robinson-Wong-Sandler models. The SPEADMD model provides accuracy of roughly 3% overall when corrected for vapor pressure deviations. Transferable site-site parameters for disperse interactions are not treated in the present work, but the outline of such a completely predictive model is described. (c) 2007 Elsevier B.V. All rights reserved.