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ASCI-ASAP Research Review Oct 5-6, 1999

High Explosive Equation of State


Collaborative work between:
Material properties (Goddard): Dasgupta, Caldwell
High Explosives (Shepherd): Arienti, Hung
ab initio electronic structure computation
vibrationally-accurate force field
classical molecular dynamics (quantum corrections)
themodynamic analysis
ASCI-ASAP Research Review Oct 5-6, 1999
HMX EOS from NVT MD
Classical MD
gives incorrect
EOS because all
modes are equally
populated


Quantum
correction from
Velocity Auto
Correlation gives
proper EOS
1500
2000
2500
3000
3500
4000
4500
5000
0.6 0.7 0.8 0.9 1
V/V
0
E

(
k
c
a
l
/
m
o
l
)
200
400
600
800
1500
2000
2500
3000
3500
4000
0.6 0.7 0.8 0.9 1
V/V
0
E

(
k
c
a
l
/
m
o
l
)
200
200
600
800
ASCI-ASAP Research Review Oct 5-6, 1999
Purpose: Extract thermodynamic properties from
molecular dynamics simulation results
Fit PVE surfaces: Birch-Murnaghan or Mie-Grneisen
Compute:
Grneisen coefficient

coefficient of thermal expansion

Hugoniots (shock adiabats)

compressibilities
Thermodynamic Analysis
v
e
P
v G
|
.
|
c
c

P
T
v
v
|
.
|
c
c

1
o
) )( ( 2 / 1 v v P P e e
o o o
+ =
T
T
P
v
v
K
|
.
|
c
c
=
1
ASCI-ASAP Research Review Oct 5-6, 1999
An example: Grneisen coefficient
Compute:


from linear fitting
Apply
thermodynamic
definition:
v v v
e
T
T
P
v
e
P
v G
|
.
|
c
c
|
.
|
c
c
=
|
.
|
c
c

v
T
P
|
.
|
c
c
v
T
e
|
.
|
c
c