High Explosives Group Leader: Joe Shepherd

1
High ExplosivesGroup Leader Joe Shepherd
2
Overview

• First Principles
• molecular models of explosives, binders and
  reactionsSiddharth Dasgupta, Gregg Caldwell, Lu
  Sun, Rick Muller,Tahir Cagin
• reactive flow hydrodynamics with detailed
  chemistry and EoSEric Morano, Chris Eckett,
  Patrick Hung, Marco Arienti, Sairam Sundaram
• Goals
• Explosives HMX, TATB , Binder Kel-F
• Equation of State, PVET surfaces, G, Cp,
  Hugoniots, isotherms,
• corner-turning problem

3
HMX-b
NVT sample Dreyden level 0 exp-6, no quantum
mechanics correction
4
Thermodynamic Analysis

• Purpose Extract thermodynamic properties from
  molecular dynamics simulation results
• Fit PVE surfaces Birch-Murnaghan or
  Mie-Grüneisen
• Compute
• Grüneisen coefficient
• coefficient of thermal expansion
• Hugoniots (shock adiabats)
• compressibilities

5
An example Grüneisen coefficient

• P-T Iso-volume linear least-squares fitting.

• e-T Iso-volumelinear least-squares fitting.

6
An example Grüneisen coefficient

• Computefrom linear fitting
• Apply thermodynamic definition

7
Validation Verification
8
Validation Hugoniot (Shock Adiabat)