Implementation of Acid and Base Site-Site Interaction to Characterize Vapor Liquid Equilibrium Behavior of Aliphatic Nitrates

Monday, November 8, 2010
Hall 1 (Salt Palace Convention Center)
Ehsan Moharreri, Phil Stuhldreher and Richard Elliott, Chemical and Biomolecular Engineering, University of Akron, Akron, OH

Transferable potentials for the complexation interactions between nitromethane, nitroethane and nitropropane and 60 compounds are characterized. One acid site and one base site are designated to be on the nitro group. The binding energies and binary interaction parameters were optimized by the Levenberg-Marquardt algorithm based on minimizing bubble pressure deviations. SPEADMD was used as the equation of state for bubble point pressure calculations. A similar correlation is developed for a model based on a Simplified Separation of Cohesive Energy Density (SSCED). Results are also compared to the original MOSCED formulation and UNIFAC.

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