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Modeling the Microstructure of Energetic Materials with Realistic Constituent Morphology
Author(s) -
Jackson Thomas L.,
Hooks Daniel E.,
Buckmaster John
Publication year - 2011
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/prep.201000096
Subject(s) - atomic packing factor , dispersity , microstructure , materials science , mesoscale meteorology , spheres , crystal (programming language) , statistical physics , particle (ecology) , particle size , mechanics , thermodynamics , physics , crystallography , chemistry , composite material , computer science , polymer chemistry , geology , meteorology , oceanography , astronomy , programming language
In this article, we present a strategy for packing realistic crystals, critical for mesoscale simulations, and predictions. The current packing code uses a dynamic algorithm, with crystal shapes represented by level sets, to create appropriate packs of the microstructure for an energetic material. Crystal shapes include the nitramines HMX, RDX, PETN, and CL20. Two series of packs are considered: a bidisperse pack with size ratio 1 : 0.3 and a polydisperse pack. We also construct equivalent packs of spheres for comparison purposes. Higher‐order statistics are computed and compared. We show that the second‐order statistics are essentially independent of particle shape when the packing fraction is held constant. The second‐order statistics do, however, depend on the polydispersity.