The properties of catenated nitrogen molecules, molecules containing internal chains of
bonded nitrogen atoms, is of fundamental scientific interest in chemical structure and …

Abstract The RDX, HMX, and AP are currently the most widely used energetic ingredients in
composite solid propellants, since the newly developed energetic compounds are still …

To investigate the initial chemical events associated with high-temperature gas-phase
oxidation of hydrocarbons, we have expanded the ReaxFF reactive force field training set to …

We extend the reactive force field ReaxFF to describe the high energy nitramine RDX and
use it with molecular dynamics (MD) to study its shock-induced chemistry. We studied shock …

Quantum mechanically determined electrostatic potentials for isosurfaces of electron density
of a variety of CHNO explosive molecules are analyzed to identify features that are indicative …

Mechanochemistry means mechanical breakage of intramolecular bonds by external force
and must be differentiated from molecular solid-state chemistry, where contacts between …

A molecular level understanding of condensed-matter chemistry is a central problem in
many areas of chemistry and materials science. Despite the enormous experimental and …

Detailed coverage of advanced combustion topics from the author of Principles of
combustion, Second Edition Turbulence, turbulent combustion, and multiphase reacting …

Reactive force fields have enabled an atomic level description of a wide range of
phenomena, from chemistry at extreme conditions to the operation of electrochemical …

Desorption electrospray ionization (DESI), an ambient mass spectrometry technique, is used
for trace detection of the explosives trinitrohexahydro-1, 3, 5-triazine (RDX), octahydro-1, 3 …