impact of first-principles calculated properties of warm
TRANSCRIPT
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S. X. HuUniversity of RochesterLaboratory for Laser Energetics
56th Annual Meeting of theAmerican Physical SocietyDivision of Plasma Physics
New Orleans, LA27–31 October 2014
Impact of First-Principles Calculated Properties of Warm-Dense Deuterium–Tritium on
Inertial Confinement Fusion Target Designs
Gain = 40.0 (SESAME/AOT/lLM)Gain = 23.8 (FPEOS/FPOT/lQMD)
T i (
eV)
0 100Radius (nm)
Peak compression
Den
sity
(g
/cm
3 )
0 0
5
10
15
20
100
200
300
400
500
600SESAME/AOT/lLMFPEOS/FPOT/lQMD
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Accurate properties of deuterium–tritium (DT) fuel from first-principles calculations are crucial to inertial confinement fusion (ICF) target designs
Summary
• First-principles (FP) methods, including path-integral Monte Carlo (PIMC) and quantum molecular dynamics (QMD), are used to self-consistently calculate the properties of DT fuel for ICF applications
• Significant differences are identified when comparing FP-based equation of state (FPEOS), opacity table (FPOT), and thermal conductivity (lQMD) with models adopted in hydrocodes
• Hydro simulations using FP-based properties of DT have shown a factor of ~2 difference in ICF neutron yield compared to model simulations
• The lower the adiabat (a = 1.5 to 3.0), the larger the differences are in predicting ICF target performance
TC11488
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Collaborators
V. N. Goncharov, T. R. Boehly, R. Epstein, R. L. McCrory, and S. Skupsky
University of RochesterLaboratory for Laser Energetics
L. A. Collins and J. D. Kress
Theoretical Division Los Alamos National Laboratory
B. Militzer
Department of Earth and Planetary Science and Astronomy University of California, Berkeley
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Outline
TC11489
• Introduction: warm dense matter (WDM)
• First-principles methods for studying WDM
– path-integral Monte Carlo (PIMC)
– quantum molecular dynamics (QMD)
• Properties of warm dense DT: FPEOS/FPOT/lQMD compared to model predictions
• Impact of first-principles properties of DT fuel on ICF implosions
• Conclusions
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Accurate knowledge of DT properties [equation of state (EOS), opacity, l, stopping power] is required to simulate ICF implosions
TC5723c
Early time
Laser drive
Acceleration phase
Peak compression Deceleration phase
EOS/opacity/l determines t–T conditions
Stopping power determines a heating
Laser drive
Shell
DT gas
Shock timing(EOS)
l determines ablation in hot spot
EOS is needed to close the hydrodynamics equations.
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Coupled and degenerate warm dense matter are routinely accessed by imploding DT shells in ICF
TC11490
10–4 10–2 100
Density (g/cm3)
DT phase space
i = 1i = 1
i < 1i < 1
C > 1C > 1
C = 1C = 1
Tem
per
atu
re (
K)
102 104 106102
104
106
108ICF ignitionICF ignition
1010
Warm dense matter
Warm dense matter
PlasmaPlasma
GasGas
SolidSolid
Impl
odin
g DT
cap
sule
s
Impl
odin
g DT
cap
sule
s
The Coulomb coupling parameter:
The electron- degeneracy parameter:
,r k Tq
r n3 4 /
s Bs
21 3rC = = ^ h
TTF
i =
WDM:
;1 1$ #iC
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A variety of models have been adopted in ICF hydrocodes to estimate the properties of WDM
TC11491
• Equation of state– SESAME/Kerley03* based on the chemical model of matter, with
perturbations of many-body coupling and electron degeneracy
• Thermal conductivity (l)– the Lee–More model** was based on the first-order
approximation to the Boltzmann equation, while the Purgatorio† (LLNL) is an average-atom model
• Opacity– the astrophysics opacity table (AOT)‡ has no available data
in the WDM regime
First-principles calculations using PIMC and QMD provide self-consistent and accurate properties of WDM.
* G. I. Kerley, Phys. Earth Planet. Inter. 6, 78 (1972); G. I. Kerley, “Equations of State for Hydrogen and Deuterium,” Sandia National Laboratory, Albuquerque, NM, Report SAND2003-3613(2003). ** Y. T. Lee and R. M. More, Phys. Fluids 27, 1273 (1984). † P. Sterne, Lawrence Livermore National Laboratory, Livermore, CA, Report UCRL-PROC-227242 (2006). ‡ W. F. Huebner et al., Los Alamos National Laboratory, Los Alamos, NM, Report LA-6760-M (1977).
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Outline
TC11489a
• Introduction: warm dense matter (WDM)
• First-principles methods for studying WDM
– path-integral Monte Carlo (PIMC)
– quantum molecular dynamics (QMD)
• Properties of warm dense DT: FPEOS/FPOT/lQMD compared to model predictions
• Impact of first-principles properties of DT fuel on ICF implosions
• Conclusions
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PIMC,* based on the convolution of the density matrix, uses the Monte Carlo method to efficiently evaluate multidimensional integrations
TC11492
* D. M. Ceperley, Rev. Mod. Phys. 67, 279 (1995); B. Militzer, Ph.D. thesis, University of Illinois at Urbana-Champaign, 2000.
Knownt0(R, Rl; M × T)
Unknownt(R, Rl; T)
“Temperature path”
• The density matrix t(R, Rl; T), introduced by J. von Neumann in 1927, describes the statistical distribution of a quantum system in thermal equilibrium
• The convolution property of t(R, Rl; T) can be written as
, ;R R T R e R R R e/ –H kTn
nn
E kT– nt { {= =l l l^ ^ ^h h h/
, ;R R T R e RH KT–t = =l l^ h , ; , ;dR R R R R TT 221 1 1t t l^ ^h h#
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The QMD method is based on the Kohn–Sham density functional theory (DFT)*
TC11493
• EOS is a direct output from QMD simulations
• Transport properties can be calculated using the Kubo–Greenwood formalism**
• Thermal conductivity and optical absorption coefficients can be derived from these Onsager coefficients Lij(~)
* W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). ** R. Kubo, J. Phys. Soc. Jpn. 12, 570 (1957); D. A. Greenwood, Proc. Phys. Soc. Lond. 71, 585 (1958).
–L
Vme
F D3
2
eij
i j
mnmn
mn2
42
– –
~~
r=^ ^h h /
– – –E E
H E E2
–m n
i j
m n
2# 'd ~
+ +c ^m h
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Coupled and degenerate WDM conditions* are studied by PIMC and QMD methods
TC11442
10–3 10–2 10–1 100
Density (g/cm3)
C < 1, i > 1(classical plasmas)
PIMC (solid)PIMC (solid) C = 1
i = 10Te
mp
erat
ure
(K
)
101 102 103 104104
105
106
107
108
ICF D
T-shell
conditio
n
i = 1.0
i = 0.1
C > 1, i < 1 (strongly coupled anddegenerate plasmas)
QMD (open)QMD (open)
*S. X. Hu et al., Phys. Rev. Lett. 104, 235003 (2010).
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Outline
TC11489b
• Introduction: warm dense matter (WDM)
• First-principles methods for studying WDM
– path-integral Monte Carlo (PIMC)
– quantum molecular dynamics (QMD)
• Properties of warm dense DT: FPEOS/FPOT/lQMD compared to model predictions
• Impact of first-principles properties of DT fuel on ICF implosions
• Conclusions
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Differences in the principal Hugoniot of deuterium are identified between the FPEOS and EOS models
TC11444
3.2 3.6 4.0
Compression
4.4 4.8 5.210–1
101
103P
ress
ure
(M
bar
)
100
102
345 eV
43 eV
11 eV
2.7 eV
SESAMEKerley03FPEOS
Calculations of deuterium Hugoniot using QMD have been previously studied.*
* L. A. Collins et al., Phys. Rev. B 63, 184110 (2001); M. P. Desjarlais, Phys. Rev. B 68, 064204 (2003); B. Holst et al., Phys. Rev. B 77, 184201 (2008); S. X. Hu et al., Phys. Rev. B 84, 224109 (2011); L. Caillabet, S. Mazevet, and P. Loubeyre, Phys. Rev. B 83, 094101 (2011); C. Wang and P. Zhang, Phys. Plasmas 20, 092703 (2013).
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The FPEOS-predicted Hugoniot of deuterium is better compared with experiments
TC11494
SESAMEKerley03Hicks et al.Boehly et al.Knudson et al.Boriskov et al.FPEOS
3.2 3.6 4.0
Compression
4.4 4.8 5.210–1
100
101
Pre
ssu
re (
Mb
ar)
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Differences have been identified for warm dense deuterium between FPEOS* and EOS models
TC11445*S. X. Hu et al., Phys. Rev. B 84, 224109 (2011).
10–3 10–1
Density (g/cm3)
P/P
idea
l
101
0.8
0.7
0.6
0.9
1.0
FPEOSSESAMEKerley03Debye
10–3 10–1
Density (g/cm3)
E/E
idea
l
101
0.6
0.4
0.8
1.0
T = 10.77 eV
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The QMD thermal conductivity* of warm dense deuterium is 3 to 10× higher than the Lee–More model**
TC11448
10–1 100 101
Temperature (eV)
t = 7.39 g/cm3
t = 24.95 g/cm3
Th
erm
al c
on
du
ctiv
ity
(W/m
/K)
102102
103
104
105
106
107
103 100 101
Temperature (eV)
102 103
Lee–MoreQMD fittingQMD
* S. X. Hu et al., Phys. Rev. E 89, 043105 (2014). ** Y. T. Lee and R. M. More, Phys. Fluids 27, 1273 (1984).
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The QMD opacities* show a large difference in the WDM regime when compared to the cold-opacity–patched AOT
TC11449 *S. X. Hu et al., Phys. Rev. E 90, 033111 (2014).
100102
104
105
106
103
101 102
Temperature (eV)
t = 7.39 g/cm3
Cold opacity
Tota
l Ro
ssel
and
op
acit
y (c
m2 /
g)
AOTQMD
Enhanced opacity is caused by
• 35× compression
• Temperature increase
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The QMD-predicted reflectivity along the Hugoniot of deuterium agreed with Nova and OMEGA experiments*
TC11447
* P. M. Celliers et al., Phys. Rev. Lett. 84, 5564 (2000); T. R. Boehly et al., Phys. Plasmas 16, 056302 (2009).
0.010 20 30
m = 532 nm
m = 808 nm
40Shock speed (km/s)
50 60 70
Ref
lect
ivit
y0.2
0.4
0.6
0.8
0.0
Ref
lect
ivit
y
0.2
0.4
0.6
0.8
Nova experimentQMD
OMEGA experimentQMD
; – dL P2–1 11 2 2 21v ~ ~ v ~ r ~ ~
~v ~~= =
l
ll^ ^ ^ ^eh h h h o#
– ;1 4 41 2 2 1f ~ ~
rv ~ f ~ ~r v ~= =^ ^ ^ ^h h h h
;–
n k2 22 1~
f ~ f ~~
f ~ f ~=
+=^ ^ ^ ^ ^ ^h h h h h h
–R
n n k
n n k
02 2
02 2
~~ ~
~ ~=
+
+
+^ ^ ^
^ ^h h hh h
66
@@
c n4 1K
m1
##a ~ t
a ~~
rv ~t= =^ ^
^^h hhh
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Outline
TC11489c
• Introduction: warm dense matter (WDM)
• First-principles methods for studying WDM
– path-integral Monte Carlo (PIMC)
– quantum molecular dynamics (QMD)
• Properties of warm dense DT: FPEOS/FPOT/lQMD compared to model predictions
• Impact of first-principles properties of DT fuel on ICF implosions
• Conclusions
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For a direct-drive OMEGA target (a á 2), a higher adiabat in DT was predicted in FP simulations of ICF implosions
TC11452
20
Den
sity
(g
/cm
3 )
T e (
eV)
0
4
8
12
20
40
60
80
60 100 140
Min
imu
m a
dia
bat
0
2
1
3
4
2 3
0
Den
sity
(g
/cm
3 )
T i (
keV
)
0
100
300
200
400
0
4
8
12
10 20 30 40 Neu
tro
n y
ield
(×
1014
)
0
2
4
6
3.0
Radius (nm) Time (ns)
Radius (nm) Time (ns)
Beginning of deceleration
Peak compression
3.4
SESAME/AOT/lLMFPEOS/FPOT/lQMD
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A factor of ~2 difference in direct-drive target performance has been predicted between FPEOS/FPOT/lQMD and typical simulations for a National Ignition Facility (NIF) target
TC11454
* G. Fiksel et al., Phys. Plasmas 19, 062704 (2012); S. X. Hu et al., Phys. Rev. Lett. 108, 195003 (2012).
Gain = 40 (SESAME/AOT/lLM)Gain = 23 (FPEOS/FPOT/ lQMD)
0 2 4 6 8 10 12 14
4
8
10
6
2
0
Time (ns)Las
er in
ten
sity
(×
1014
W/c
m2 )
CHSi [7.4%]: 10 nm
CH26 nm
190 n
m
DT gas
DT ice
1500
nm
T i (
eV)
0 100
Peak compression
Radius (nm)
Den
sity
(g
/cm
3 )
0 0
5
10
15
20
100
200
300
400
500
600
SESAME/AOT/lLMFPEOS/FPOT/lQMD
Si-doped CH is used to reduce laser imprint*
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High gain (G ~ 40) can be recovered for the same NIF target by retuning the laser pulse shape using FPEOS/FPOT/lQMD
TC11457
0 4Time (ns)
Las
er in
ten
sity
(×
1014
W/c
m2 )
2
0
4
6
8
8 12
SESAME/AOT/lLMFPEOS/FPOT/lQMD
Gain = 40 (SESAME/AOT/lLM)Gain = 40 (FPEOS/FPOT/ lQMD)
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Future work will test these effects beyond 1-D as well as extend such FP studies to ablator materials
TC9631
• Two-dimensional simulations with FPEOS/FPOT/lQMD will show how these FP-based properties of DT may affect target performance (beyond 1-D)
• First-principles calculations for ablator materials have begun with studying the CH Hugoniot*
*S. X. Hu, T. R. Boehly, and L. A. Collins, Phys. Rev. E 89, 063104 (2014).
Consistent properties (FPEOS/FPOT/lQMD) of ablator materials in WDM conditions can be established with such first-principles calculations.
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TC11488
Summary/Conclusions
Accurate properties of deuterium–tritium (DT) fuel from first-principles calculations are crucial to inertial confinement fusion (ICF) target designs
• First-principles (FP) methods, including path-integral Monte Carlo (PIMC) and quantum molecular dynamics (QMD), are used to self-consistently calculate the properties of DT fuel for ICF applications
• Significant differences are identified when comparing FP-based equation of state (FPEOS), opacity table (FPOT), and thermal conductivity (lQMD) with models adopted in hydrocodes
• Hydro simulations using FP-based properties of DT have shown a factor of ~2 difference in ICF neutron yield compared to model simulations
• The lower the adiabat (a = 1.5 to 3.0), the larger the differences are in predicting ICF target performance
![Page 25: Impact of First-Principles Calculated Properties of Warm](https://reader031.vdocument.in/reader031/viewer/2022012016/615abb2c2d57c53dfc150462/html5/thumbnails/25.jpg)
The lower the adiabat becomes (a ≈ 2.2 " 1.5), the larger the variations (>2) in target performance are observed*
TC11458
* S. X. Hu et al., “Impact of First-Principles Property Calculations of Warm-Dense Deuterium- Tritium on Inertial Confinement Fusion Target Designs,” to be submitted to Physics of Plasmas.
0 2 4 6 8 10 12 14
6
7
5
4
3
2
1
0
Time (ns)
Las
er in
ten
sity
(×
1014
W/c
m2 )
20 40 60 80 100 120 1400
200
400
600
24
20
16
12
8
4
0
800
Radius (nm)
Den
sity
(g
/cm
3 )
T i (
keV
)
HDC: 11 nm
180 n
m
DT gas
DT ice
1300
nm
SESAME/AOT/lLMFPEOS/FPOT/lQMD
Gain = 28 (SESAME/AOT/lLM)Gain = 11 (FPEOS/FPOT/lQMD)