First-principles and classical molecular dynamics simulation of shocked polymers

被引：271

作者：

Mattsson, Thomas R. ^{[1
]}

Lane, J. Matthew D. ^{[1
]}

Cochrane, Kyle R. ^{[2
]}

Desjarlais, Michael P. ^{[1
]}

Thompson, Aidan P. ^{[1
]}

Pierce, Flint ^{[1
,3
]}

Grest, Gary S. ^{[1
]}

机构：

[1] Sandia Natl Labs, Albuquerque, NM 87185 USA

[2] Ktech Corp Inc, Albuquerque, NM 87123 USA

[3] Clemson Univ, Dept Chem, Clemson, SC 29634 USA

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 05期

基金：

美国能源部;

关键词：

AUGMENTED-WAVE METHOD; EQUATION-OF-STATE; FORCE-FIELD; AB-INITIO; BASIS-SET; HYDROCARBONS; LIQUID; POLYETHYLENE; CHEMISTRY; ALKANES;

D O I：

10.1103/PhysRevB.81.054103

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页数：9

共 53 条

[1]

[Anonymous], 1980, LASL SHOCK HUGONIOT

[2] Functional designed to include surface effects in self-consistent density functional theory [J].