Article history: Received 9 April 2013 In final form 24 July 2013 Available online 31 July 2013 Slip asymmetry is a common occurrence in some monatomic crystals where it is due to complex core structures or specific packing of slip planes. Here we present another mechanism, based on molecular steric hindrance, which leads to asymmetric dislocation motion in cyclotrimethylenetrinitramine (RDX) m...

the ultra-nanocrystalline diamond (uncd) was synthesized by the detonation of a high explosive mixture in water confinement. the presence of a diamond phase was revealed by x-ray diffraction (xrd) and transmission electron microscopy (tem). x-ray line broadening (xrlb) was used to evaluate the peak profiles of diamond nanoparticles and their corresponding average crystallite sizes. the micro st...

A direct molecular dynamics simulation of the THz spectrum of a molecular crystal is presented. A time-dependent electric field is added to a molecular dynamics simulation of a crystal slab. The absorption spectrum is composed from the energy dissipated calculated from a series of applied pulses characterized by a carrier frequency. The spectrum of crystalline cyclotrimethylenetrinitramine (RDX...

A quantum-mechanically-based potential energy function that describes interactions of dimers of the explosive cyclotrimethylenetrinitramine (RDX) is used to predict polymorphic structures of crystalline RDX. The potential was first used in crystal structure prediction methods which generate polymorphs of RDX and provide a 0 K ordering in energy. The 13 low energy-structures generated by crystal...

A physiologically based pharmacokinetic (PBPK) model for simulating the kinetics of cyclotrimethylene trinitramine (RDX) in male rats was developed. The model consisted of five compartments interconnected by systemic circulation. The tissue uptake of RDX was described as a perfusion-limited process whereas hepatic clearance and gastrointestinal absorption were described as first-order processes...