Fluid Phase Equilibria, Vol.158-160, 411-418, 1999
Phase equilibria of carbohydrates in polar solvents
A method for calculating interaction energies and interaction parameters with molecular mechanics methods is extended to predict solid-liquid equilibria (SLE) for saccharides in aqueous solution, giving results in excellent agreement with experimental values. Previously, the method has been shown to be suitable for predicting vapor-liquid equilibria (VLE) for a variety of mixtures.
Keywords:molecular simulation;vapour-liquid equilibria;solid-liquid equilibria;activity coefficients;glucose;sucrose