GenMol^TM Supramolecular Descriptors Predicting Reliable Sensitivity of Energetic Compounds

Abstract

Structure/activity relationship methodology has been applied to the problem of the prediction of the energetic molecule's sensitivity. This parameter knowledge is of great importance to increase the safety of operations in the field of synthesis and manipulation of such compounds. It has been shown that descriptors of the solid state interactions and surface topology issued from GenMol software calculations greatly enhanced the correlation between measured and predicted sensitivity. As the structural parameters used to establish the descriptors are experimental ones, their physical significance is particularly preserved which allows to give a good prediction for impact or friction sensitivity by the so defined descriptors.

Theoretical Shock Sensitivity Index for Explosives

“…As a consequence, relatively few consistent sets of gap test threshold pressures are available. On the other hand, the empirical approaches most often used to estimate H 50 require extensive data sets for their parametrization and thorough validation. − Therefore, they appear difficult to apply to the prediction of gap test threshold pressure owing to the scarcity of data available. In this context, a more physical approach is desirable.…”

DFT and two-dimensional correlation analysis methods for evaluating the Pu3+–Pu4+ electronic transition of plutonium-doped zircon

“…The flat (F) facets parallel to the two PBC orientations are {1-11} and {10-1}, whereas {10-1} corresponds to the stepped (S) facets. Thus, we characterized the lattice distortion by simulating the crystal morphology, which can also be effectively investigated by calculating the attachment energy using the growth morphology method [33][34]. The growth rate of each crystal face is assumed to be proportional to its attachment energy.…”

“…The origins of this phenomenon are discussed further alongside the calculations of the electronic transition presented in Section 3. We calculated the projected density of states (PDOS) and Mulliken charges of the Zr 1−c Pu c SiO 4 crystal using DFT in the generalized gradient approximation with the Perdew-Burke-Ernzerhof parameterization (GGA-PBE) for the exchange-correlation potential [33][34][35][36][37]. Brillouin-zone integration was performed using a centered 3 × 3 × 3 Monkhorst-Pack k-point mesh, with a Gaussian smearing broadening of 0.1 eV.…”

A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes

“…Models have also been developed for other explosive properties (even though they are not used directly in REACH registration files), such as electric spark sensitivity, shock sensitivity, − friction sensitivity, detonation velocity, pressure, and temperature, , activation energy, , and heat of detonation …”