Solubility thermodynamics of organic energetic materials

First principle-based process modeling and simulation is a modern chemical engineering technology enabling drastic reduction of expensive and time-consuming experimentation and pilot plant trials. Proper development and validation of molecular thermodynamic models dictate accuracy of thermophysical properties calculations and validity of process modeling and simulation (Chen and Mathias 2002). Example applications of molecular thermodynamic models include phase equilibrium calculations, reaction rate and crystallization kinetic calculations, and heat and mass balance calculations for unit operations and process flow sheets. In past decades, advances in molecular thermodynamics have resulted in numerous equations of state and activity coefficient models that facilitate successful modeling and 44simulation of chemical processes in oil and gas, petrochemical, chemical, and pharmaceutical industries (Mathias 2005; Chen 2006). To apply first principle-based process modeling and simulation technology to chemical processes for energetic materials, development and validation of molecular thermodynamic models for energetic materials are prerequisites.