Reasonable modifications to the attachment energy model were made for accurately predicting the crystal growth morphology of energetic materials in solution.
Molecular
shape is observed to greatly determine the properties
of energetic materials (EMs); that is, the spherical molecules generally
have high energy while the planar molecules have low sensitivity in
common. Nevertheless, how the molecular shapes along with their packing
modes affect the crystal packing features, such as crystal density
and packing coefficient (PC), that are crucial factors describing
the energy and sensitivity properties of EMs, is still unclear. Herein,
this issue was addressed via a statistical analysis of more than 103 available energetic crystals. Despite crystal density having
an overall increasing trend with PC, high crystal density and high
PC are dominated by spherical and planar molecules, respectively.
Intra- and intermolecular hydrogen bonds are important factors that
affect molecular shapes and packing features of EMs, respectively.
Hopefully, the results reported here can deepen the understanding
of the structure–property relationship to rationally design
novel EMs with outstanding properties. Moreover, the present study
provides a route to quantitatively identify the molecular shapes and
packing modes based on simple structural parameters, which can be
further applied to the detailed identification and analysis of energetic
crystals with specific packing modes.
The solvent effect on the growth morphology of an explosive crystal was explored by deciphering the molecular interactions at the crystal–solvent interface.
A new strategy for
the accurate morphology prediction of energetic
material crystals was proposed in the theoretical framework of the
attachment energy model; namely, the “averaged” attachment
energies are replaced by the binding energies at the adsorption sites
that were found by computational simulations to be the crucial factor
to determine the crystal growth rate.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.