We propose to uncover new opportunities for predictive nano-sized energetic materials performance enhancement through manipulating by vibrational interactions, energy exchange as well as heat transfer enhancement within the reaction zones at nanoscale. The combination of multiple carbon nanostructured materials with various hybridizations within a single substance can uncover new unique properties. Due to a recent fundamental discovery the collective atomic vibrations, called phonon waves, manifested in transition domains of multilayer nanostructures, incorporation of self-organized arrays of metastable nanostructures are capable controlling vibrational interactions and energy exchange within the reaction zones at nanoscale. For using this phenomenon, we propose predictive incorporation into the nano-sized energetic material composition of various carbon-based allotropes, used as catalytic nano-additives, combined with assembling them by the self-organized arrays of differently hybridized low-dimensional nanocarbon promoters. For predictive combining of multiple differently hybridized nanocarbons within a single substance we propose to use the energy-driven initiation of the allotropic phase transformations in nanocarbon promoters by concurrent electron and ion irradiation. For fine tuning the collective atomic vibrations, nanoarchitecture and functionality of the mentioned arrays of differently hybridized nanocarbon promoters we propose using combination of a set of techniques: concurrent electron and ion irradiation, using the surface acoustic waves combined with heteroatom doping along with application external electromagnetic fields and using the data-driven nanoscale manufacturing approach.