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Prediction Of Vapor/Liquid Equilibrium Behavior From Quantum Mechanical Data, Marshall J. Gnap
Prediction Of Vapor/Liquid Equilibrium Behavior From Quantum Mechanical Data, Marshall J. Gnap
Williams Honors College, Honors Research Projects
MOSCED (Modified Separation of Cohesive Energy Density) is a particularly attractive model for activity coefficients because it offers intuitive insights into how to tune solvent-solute interactions to achieve optimized formulations. Unfortunately, only 133 compounds have been characterized with the MOSCED method. Furthermore, there is no convenient method for extending MOSCED predictions to new compounds. The hypothesis of the present research is that the surface charge density of a molecule, once normalized over the molecule surface area, provided graphically by a σ-profile from density functional theory (DFT) computations, can be used to estimate the parameters used in the MOSCED model. DFT …