期刊
PHYSICAL REVIEW B
卷 81, 期 5, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.054103
关键词
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资金
- NNSA Science Campaigns
- Laboratory Directed Research and Development program at Sandia National Laboratories
- United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]
Density functional theory (DFT) molecular dynamics (MD) and classical MD simulations of the principal shock Hugoniot are presented for two hydrocarbon polymers, polyethylene (PE) and poly (4-methyl-1-pentene) (PMP). DFT results are in excellent agreement with experimental data, which is currently available up to 80 GPa. Further, we predict the PE and PMP Hugoniots up to 350 and 200 GPa, respectively. For comparison, we studied two reactive and two nonreactive interaction potentials. For the latter, the exp-6 interaction of Borodin et al. showed much better agreement with experiment than OPLS. For the reactive force fields, ReaxFF displayed decidedly better agreement than AIREBO. For shocks above 50 GPa, only the DFT results are of high fidelity, establishing DFT as a reliable method for shocked macromolecular systems.
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