On the Correlation between Miscibility and Solubility Properties of Energetic Plasticizers/Polymer Blends: Modeling and Simulation Studies

摘要

In this paper, systems for which miscibility (hydroxyl-terminated polybutadiene-dioctyl adipate or HTPB-DOA) or immiscibility (HTPB-diethylene glycol dinitrate or HTPB-DEGDN) have been firmly established were used to test the usefulness of an atomistic molecular mechanics model. Two specific aspects were" discussed: miscibility assessment of a plasticizer/polymer blend, and predictions of the enthalpy of vaporization. Simulations were carried out using Amorphous Cell and Discover packages of the Material Studio software using Compass force field for all calculations. A good agreement has been found for miscibility observations of blends, and for solubility parameter, density, and derived enthalpy of vaporization for pure substances. Therefore, the approach proposed in this work is a useful tool to provide insights on miscibility and properties of a given polymer/plasticizer blend. In addition, it is a promising technique to help in screening among several plastic bonded explosive (PBX) formulations prior to real experimental tests.