Table of ContentsMD 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 TATB TATB TATB TATB TATB TATB TATB Kel-F800 Kel-F 800 Kel-F800 Kel-F 800 Kel-F800 Kel-F800 |
Author:
Email: sdg@wag.caltech.edu Home Page: http://www.wag.caltech.edu/home/sdg/sdg.html Best experienced with |
