MD and Force Field Development for HMX


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Table of Contents

MD and Force Field Development for HMX

Crystallographic Forms of HMX

Correlation of Density of States (from MD) with Sensitivity (h50 measurement)

Chair Form - a, Boat Form - b,g,d

Comparison of Molecular & Cell Parameters for HMX b and a forms

Dreiding Frequencies Comparable to DFT Calculation

Comparison of different van der Waals functions for H:::O interaction

Comparison of Crystallographic Cell Data with Experimental Values from Cady & Ollinger for b-HMX

Comparison of b-HMX Elastic Constants and Bulk Modulus with Experimental Data (Joe Zaug, LANL)

HMX Cold Compression Curves for the 4 crystal morphologies

Isothermal P-V curves for b-HMX

Calculation of Shock Adiabat intersection with P-V isotherms

b-HMX Cv from Phonon Dispersion Curves of Crystal

Convergence of Gruneisen Parameter from 50ps (0.5fs step) MD of 4x3x2 supercell of b-HMX

Level 1 - Vibrationally Accurate Force Field Development - Dimethylnitramine

Comparison of Vibrational Frequencies for DMN

Geometric Parameters for DMN Crystal

Typical system for EOS analysis

MPSim(MD) Scaling on Intel

MPSim(MD) Scaling on HP/Exemplar

Jaguar(QM) Scaling on SGI

AFM Images of Undamaged RDX Molecular Crystal

Melting/Indentation Induced Damage

Hillock and Crater Damages to Surface

Orientational Disorder and Molecular Dimensions

Quantum Correction Method 1 Porter, L. J., et al., Journal of Applied Physics, 81(1), 96-106 (1997)

High Explosives



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