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![Hugoniot curve for liquid methane (T0 = 110 K). The crosses correspond to experimental results [2], the open triangles to the MD calculation with ReaxFF-lg [11], the open circles to the MD calculation with ReaxFF (2008) [12].](publication/347831891/figure/fig1/AS:1021708471382018@1620605690685/Hugoniot-curve-for-liquid-methane-T0-110-K-The-crosses-correspond-to-experimental.jpg)
Hugoniot curve for liquid methane (T0 = 110 K). The crosses correspond to experimental results [2], the open triangles to the MD calculation with ReaxFF-lg [11], the open circles to the MD calculation with ReaxFF (2008) [12].
Source publication
Shockwave compression of methane was simulated using the molecular dynamics method with Hugoniostat and MSST approach. The calculation was carried out employing ReaxFFlg potential. We show comparison of simulated Hugoniots for pressure range 0,1-44 GPa and times required for simulation run of two different methods. We also compare two ReaxFF potent...
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Citations
... However, it requires iteration over an estimate of the shock velocity to reach a consistent state and a "cell mass" hyperparameter that can affect the structural evolution. A recent comparative study 12 found that, for liquid methane, the traditional Hugoniostat approach generated a slightly more accurate Hugoniot curve but was 3× slower than the MSST approach. As will be shown, our modified Hugoniostat is free from hyperparameter tuning, requires no iteration, is ergodic, and is significantly more computationally efficient than before. ...
The Hugoniot is the equation of state of a shock-compressed material and is a key part of high-pressure physics. One way of calculating it is via the Hugoniostat that has significant computational advantages over direct calculation via non-equilibrium molecular dynamics. We introduce a number of improvements to the Hugoniostat, which significantly reduce the run time and the number of atoms required for converged results. Consequently, ab initio Hugoniot calculations are tractable. We illustrate the benefits through simple model potentials and with density functional theory calculations of argon.
... Methane is also one of the major components in "ice" layers of these planets. The properties of pure methane under extreme conditions, such as the EOS [18][19][20][21][22], Hugoniot curves [23][24][25], pair-correlation functions [18,26], and electrical conductivity and optical properties [27][28][29][30][31], are investigated using dynamic shock experiments and density * Corresponding author: lvmengphys@scu.edu.cn functional molecular dynamics (DFT-MD) simulations. ...
Based on first-principles molecular dynamics simulations, the equation of state and Hugoniot curve of a methane-water mixture are investigated at relevant conditions in Uranus and Neptune. Under a strong shock wave, the compression ratio of the methane-water mixture is significantly higher than that of pure methane. Calculations of the pair-correlation function show that methane molecules are dissociated by ionized water above 4000 K. Above 6000 K, the methane and water molecules are completely dissociated, and many short-lived chemical species such as H3O and OH ions, C–O bonds, and free H atoms are formed. These results may provide a reasonable material basis for the unusual magnetic fields and the thin-shell dynamo models in Uranus and Neptune. The temperature and density ranges of our simulations are also relevant to dynamic shock experiments, and the results may provide reasonable models for future laboratory studies.
