Computer simulations and analysis of structural and energetic features of some crystalline energetic materials

Article Abstract:

A database of 43 literature X-ray crystal structure determinations for compounds with known energetic properties are collected and a statistical study of these crystal structures have revealed a population of anomalously short intermolecular oxygen-oxygen separations with an average crystal packing coefficient of 0.77 that differs significantly from 0.70 found for the general population. These studies use molecular simulations based on a perfect model, an infinite, homogeneous crystal without defects.

Usage, Computer simulation, Computer-generated environments

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Internal concentration gradients of guest molecules in nanoporous host materials: Measurement and microscopic analysis

Article Abstract:

The evolution of internal concentration profile of methanol in two-dimensional (2-D) pore structure of ferrierite crystal is measured with the help of interference microscopy technique. The results have indicated the importance of measuring the evolution of concentration profiles, as this is crucial in determining the direction of internal transport, the presence of internal structural defects and surface/internal transport barriers.

All Other Basic Organic Chemical Manufacturing, Methanol, Wave interference

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Aminonaphthalic anhydrides as red-emitting materials: Electroluminescence, crystal structure, and photophysical properties

Article Abstract:

The organic compounds consisting of a 4-amino-1,8-naphthalic anhydride group was successfully synthesized and these compounds were employed as orange and red emitters in organic electoluminescent (EL) devices. A simple three-layer red-emitting device with good luminous efficiency and colour purity was achieved by using ANA-1 as the host emitter.

Electroluminescence, Optical properties, Amino acids, Hydrides

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