The calculation of electrostatic interactions and their role in determining the energies and geometries of molecular HE crystals
Abstract
The properties (crystalline density, orientation, defects, H bonds) of high explosive (HE) single crystals affect the performance and sensitivity of the material. A computer code is being developed to model and predict the properties of molecular HE crystals. The intermolecular interaction energy is the sum of repulsion, dispersion, and electrostatic contributions. A more accurate electrostatic treatment was implemented by using multipole expansions. The formulations were implemented into the crystallographic packing code PCK/ME. The performance of this program was evaluated with a series of HE and other organic compounds. Crystal structures for a set of 15 molecules were optimized using the model with quadrupole level expansion for the electrostatics. The largest errors were for systems with strong hydrogen bonds; corrections were applied. The electrostatic interaction energy was equal to about half the total interaction energy for almost all the molecules.
- Publication:
-
Presented at the 10th Detonation Symposium
- Pub Date:
- 1992
- Bibcode:
- 1992deto.symp...12K
- Keywords:
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- Chemical Explosions;
- Computerized Simulation;
- Crystal Defects;
- Intermolecular Forces;
- Mathematical Models;
- Molecular Interactions;
- Single Crystals;
- Crystal Structure;
- Electrostatic Bonding;
- Hydrogen Bonds;
- Organic Compounds;
- Atomic and Molecular Physics