期刊
JOURNAL OF CHEMICAL PHYSICS
卷 131, 期 20, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.3262710
关键词
ab initio calculations; equations of state; liquid structure; liquid theory; molecular dynamics method; organic compounds; vibrational modes; water
资金
- Lawrence Livermore National Laboratory [DE-AC52-07NA27344.]
- Laboratory Directed Research and Development Program at LLNL. [06-ERD-037]
We present a straightforward method for the inclusion of quantum nuclear vibrational effects in molecular dynamics calculations of shock Hugoniot temperatures. Using a Gruumlneisen 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.
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