A computational exploration of features governing polymer-crystal adhesion

Plastic bonded explosives (PBXs) are complex composites that typically contain crystallites of organic molecular energetic materials that are bound together using polymers. While microstructural features such as crystal-polymer interfaces influence PBX material properties, factors that govern the binding strength of these interfaces are poorly understood. We develop an all-atom molecular dynamics (MD) modeling workflow to build representative crystal-polymer interfaces and predict the sensitivity of binder adhesion to crystal facet morphology, polymer chain configurational sampling, and degree of polymerization. MD simulations of dynamical mechanical loading are applied to determine mechanisms of plastic deformation and failure near crystal-polymer interfaces.



This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. Approved for unlimited release, LLNL-ABS-870733.