(a) P − ρ and (b) T − ρ Hugoniots computed for several initial conditions. The differences relative to the results for highest initial density are also included in (c) and (d).
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, T = 230 K; (b) ρ = 1.6 g/cm3, T = 3082 K; (c) ρ = 1.8 g/cm3, T = 4174 K; (d) ρ = 2.0 g/cm3, T = 6036 K; (e) ρ = 2.2 g/cm3, T = 19 180 K; (f) ρ = 2.4 g/cm3, T = 54 229 K.
The real part of electrical conductivity σ1(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.
(a) Dissociation fraction and (b) corresponding dc conductivity σdc as a function of density along the principal Hugoniot.
(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.
Points along the principal ammonia Hugoniot derived from DFT-MD simulations at a series of density (ρ), pressure (P), and temperature (T).
Comparison between the EOS data of the liquid ammonia from our QMD simulations and those from Bethkenhagen et al. 15
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