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Quantum molecular dynamics simulations of the thermophysical properties of shocked liquid ammonia for pressures up to 1.3 TPa
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10.1063/1.4823744
/content/aip/journal/jcp/139/13/10.1063/1.4823744
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/13/10.1063/1.4823744

Figures

Image of FIG. 1.
FIG. 1.

Principal Hugoniot of liquid ammonia. For comparison, previous data (Refs. 4–6 and 9 , and 15 ) and theoretical results along with planetary isentrope (Ref. 13 ) are also included.

Image of FIG. 2.
FIG. 2.

(a) − ρ and (b) − ρ Hugoniots computed for several initial conditions. The differences relative to the results for highest initial density are also included in (c) and (d).

Image of FIG. 3.
FIG. 3.

Temperature as a function of pressure along the shock Hugoniot curves from Fig. 2 for different initial densities. The isentropes for Uranus and Neptune are also included. 40

Image of FIG. 4.
FIG. 4.

Pair-correlation functions for N–N (black line), N–H (blue line), and H–H (red line) along the principal ammonia Hugoniot. (a) ρ = 0.6933 g/cm3, = 230 K; (b) ρ = 1.6 g/cm3, = 3082 K; (c) ρ = 1.8 g/cm3, = 4174 K; (d) ρ = 2.0 g/cm3, = 6036 K; (e) ρ = 2.2 g/cm3, = 19 180 K; (f) ρ = 2.4 g/cm3, = 54 229 K.

Image of FIG. 5.
FIG. 5.

The real part of electrical conductivity σ(ω) along the principal Hugoniot. Data have been averaged over 10 uncorrelated MD configurations. (Inset) DC conductivity of our results and experimental data from Ref. 9 are plotted along the principal Hugoniot.

Image of FIG. 6.
FIG. 6.

(a) Dissociation fraction and (b) corresponding dc conductivity σ as a function of density along the principal Hugoniot.

Image of FIG. 7.
FIG. 7.

(a) Frequency dependence of the reflectivity of ammonia along the Hugoniot. (b) Reflectivity at wavelengths of 7200 (black square) and 3500 (red circle) as a function of pressure along the Hugoniot.

Tables

Generic image for table
Table I.

Points along the principal ammonia Hugoniot derived from DFT-MD simulations at a series of density (ρ), pressure (), and temperature ().

Generic image for table
Table II.

Comparison between the EOS data of the liquid ammonia from our QMD simulations and those from Bethkenhagen 15

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/content/aip/journal/jcp/139/13/10.1063/1.4823744
2013-10-03
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum molecular dynamics simulations of the thermophysical properties of shocked liquid ammonia for pressures up to 1.3 TPa
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/13/10.1063/1.4823744
10.1063/1.4823744
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