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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Covalent guest-framework interactions in heavy metal sodalites: structure and properties of thallium and silver sodalite
- Abstracts: Investigation of the structural and electrochemical properties of size-controlled SnO2 Nanoparticles. New biphenyl derivative with planar phenyl-phenyl conformation in crystal at room temperature exhibits highly efficient UV light-emitting
- Abstracts: Solid state dehydration processes: Mechanism of water loss from crystalline inosine dihydrate. Thermal stability of flame-synthesized anatase TiO2 nanoparticles
- Abstracts: Hole transfer energetics in structurally distorted DNA: The nucleosome core particle. Generalized born model: Analysis, refinement, and applications to proteins
- Abstracts: In situ one-pot synthesis of 1-dimensional transition metal oxide nanocrystals. An in situ force microscopy study of uric acid crystals growth