Theoretical studies of energy transfer rates of secondary explosives

A study used the flexible potentials and calculated the density of vibrational states and unharmonic coupling constants of crystalline explosives such as PETN(I), PETN(II), RDX, and NM(nitromethane). Results suggested that the energy transfer rate in secondary explosive crystals is a significant factor of their sensitivity and introduction of double bond, or hydrogen bonds, or caged structure into secondary explosives is expected to decrease the sensitivity.