Multi criteria decision model for design of advanced energetic materials with tailored properties*

The search for new high energy density materials (HEDMs) with targeted high performance, low toxicity, and reliable stability remains challenging. New materials are typically developed by Edisonian trial and error approach that involves sophisticated synthesis protocols combined with extensive sensitivity characterization tests. Such efforts are time consuming and resource exhaustive while the successful outcomes are seldom guaranteed. A combination of ab initio, group additive methods, and statistical analysis represents a powerful tool for computational design and discovery of new advanced high energetic density materials. Here, we report a sophisticated approach for design of new HEDMs with tailored properties based on extensive state-of-the-art study of structure-property-function relationships of various classes of energetic and explosive materials. We also show how we use this approach for discovery and characterization of new linear and fused heterocyclic HDEMs with performance and stability parameters considerably superior to conventional O-, N- and C-nitro compounds such as PETN, RDX and TNT.