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- W2725202047 abstract "We present a straightforward method for the inclusion of quantum nuclear vibrational effects in molecular dynamics calculations of shock Hugoniot temperatures. Using a Gruneisen equation of state and a quasiharmonic approximation to the vibrational energies, we derive a simple, postprocessing method for calculation of the quantum corrected Hugoniot temperatures. We have used our novel technique on ab initio simulations of shock compressed water and methane. Our results indicate significantly closer agreement with all available experimental temperature data for these two systems. Our formalism can be easily applied to a number of different shock compressed molecular liquids or solids, and has the potential to decrease the large uncertainties inherent in many experimental Hugoniot temperature measurements of these systems." @default.
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- W2725202047 date "2010-03-17" @default.
- W2725202047 modified "2023-09-26" @default.
- W2725202047 title "Quantum Mechanical Corrections to Simulated Shock Hugoniot Temperatures" @default.
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