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On the Correlation between Miscibility and Solubility Properties of Energetic Plasticizers/Polymer Blends: Modeling and Simulation Studies
Author(s) -
AbouRachid Hakima,
Lussier LouisSimon,
Ringuette Sophie,
LafleurLambert Xavier,
Jaidann Mounir,
Brisson Josée
Publication year - 2008
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/prep.200700211
Subject(s) - miscibility , materials science , hildebrand solubility parameter , plasticizer , solubility , hydroxyl terminated polybutadiene , thermodynamics , polymer blend , polymer , polybutadiene , polymer chemistry , chemistry , composite material , copolymer , physics
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.