Work

Nuclear Quantum Vibrational Effects in Shock Hugoniot Temperatures

Year: 2009

Type: conference-paper

Abstract: We present a straightforward method for the inclusion of quantum nuclear vibrational effects in molecular dynamics calculations of shock Hugoniot temperatures. Using a Griineisen equation of state and a quasi‐harmonic approximation to the vibrational energies, we derive a simple, post‐processing method for calculation of the quantum corrected Hugoniot temperatures. We have used our technique on ab initio simulations of shock compressed water. Our results indicate significantly closer agreement with all available experimental temperature data. Our formalism and technique can be easily applied to a number of different shock compressed molecular liquids or solids.

Source: AIP conference proceedings

DOI: 10.1063/1.3295251