Kuklja M.M. – TechConnect Briefs

Chemical Decomposition of Solid Cyclotrimethylene Trinitramine

Kuklja M.M., Michigan Technological University, US

Quantum-chemical simulations of the thermal decomposition of solid RDX at the Hartree-Fock level are performed. It is shown that a rupture of the N-NO2 chemical bond requires less energy for an isolated molecule than for [...]

Electronic Structure Modifications Induced by Nanosize Lattice Imperfections in Molecular Crystals

Kuklja M.M., Michigan Technological University, US

A first-principles theoretical modeling of basic defects such as a molecular vacancy, a vacancy dimer, an edge dislocation, and a nano-crack in organic molecular crystals, particularly solid RDX (C3H6N6O6) and PETN (C5H8N4O12), is presented. It [...]