Understanding metastable phase transformation during crystallization of RDX, HMX and CL-20: experimental and DFT studies.

Multiphase growth during crystallization severely affects deliverable output of explosive materials. Appearance and incomplete transformation of metastable phases are a major source of polymorphic impurities. This article presents a methodical and molecular level understanding of the metastable phase transformation mechanism during crystallization of cyclic nitramine explosives, viz.

Polymer based graphene/titanium dioxide nanocomposite (GTNC): an emerging and efficient thermoelectric material.

Unlabelled: An ecofriendly procedure for the synthesis of graphene-titanium dioxide nanocomposites (GTNC) has been developed by dispersing nano-titanium dioxide (TiO2) and graphene nanosheets (GNSs) in ethanol via ultrasonication followed by microwave irradiation. Such nanohybrids were characterized by X-Ray Diffraction (XRD), High Resolution Transmission Electron Microscopy (HRTEM), Fourier Transform Infrared Spectroscopy (FTIR) and Raman spectroscopy. We have also demonstrated the synthesis of highly conductive composites like poly(3,4-ethylenedioxythiophene)polystyrene sulphonate (

Pedot: PSS)-GTNC, polyvinyl acetate (PVAc)-GTNC, PEDOT:PSS-graphene, and PVAc-graphene by ultrasonication followed by hot compaction towards their thermoelectric application.

Quantum chemical studies on the aminopolynitropyrazoles.

We have explored the geometric and electronic structures, band gap, thermodynamic properties, density, detonation velocity and detonation pressure of aminopolynitropyrazoles using the density functional theory (DFT) at the B3LYP/aug-cc-pVDZ level. The calculated detonation velocity and detonation pressure, stability and sensitivity of model compounds appear to be promising compared to the known explosives 3,4-dinitro-1 H-pyrazole (3,4-DNP), 3,5-dinitro-1 H-pyrazole (3,5-DNP), hexahydro-1,3,5-trinitro-1,3,5-triazinane (RDX) and octahydro-1,3,5,7-tetranitro-l,3,5,7-tetraazocane (HMX). The position of NH(2) group in the polynitropyrazoles presumably determines the structure, stability, sensitivity, density, detonation velocity and detonation pressure.