Practical Application of Molecular-Scale Modeling to Problems at the Grain Scale and Larger

The mechanical testing of energetic materials makes experimentation highly expensive and hazardous. Therefore, an accurate and practical modeling approach is necessary to predict their mechanical properties. Numerous atomistic to continuum models exist to predict the properties of energetic materials. However, these methods are not coupled with each other in a systematic and practical way; thus, they fail to accurately predict material response at the macro scale. Therefore, the objective of this proposed project is to develop a multi-scale approach based on the ReaxFF simulations coupled with peridynamic (PD) fine-graining and PD homogenization for predicting the material properties of energetic materials at the engineering scale. Also, this capability will further enhance the development of novel and unconventional energetic materials