Path integral Monte Carlo simulations of dense carbon-hydrogen plasmas

Zhang, Shuai; Militzer, Burkhard; Benedict, Lorin X.; Soubiran, François; Sterne, Philip A.; Driver, Kevin P.

doi:10.1063/1.5001208

Title: Path integral Monte Carlo simulations of dense carbon-hydrogen plasmas

Journal Article · Mon Nov 20 00:00:00 EST 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5001208· OSTI ID:1474357

^[1]; Militzer, Burkhard ^[2]; Benedict, Lorin X. ^[3];

^[2]; Sterne, Philip A. ^[3]; Driver, Kevin P. ^[1]

Univ. of California, Berkeley, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of California, Berkeley, CA (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Carbon-hydrogen plasmas and hydrocarbon materials are of broad interest to laser shock experimentalists, high energy density physicists, and astrophysicists. Accurate equations of state (EOSs) of hydrocarbons are valuable for various studies from inertial confinement fusion to planetary science. By combining path integral Monte Carlo (PIMC) results at high temperatures and density functional theory molecular dynamics results at lower temperatures, we compute the EOSs for hydrocarbons from simulations performed at 1473 separate (ρ, T)-points distributed over a range of compositions. These methods accurately treat electronic excitation effects with neither adjustable parameter nor experimental input. PIMC is also an accurate simulation method that is capable of treating many-body interaction and nuclear quantum effects at finite temperatures. These methods therefore provide a benchmark-quality EOS that surpasses that of semi-empirical and Thomas-Fermi-based methods in the warm dense matter regime. By comparing our first-principles EOS to the LEOS 5112 model for CH, we validate the specific heat assumptions in this model but suggest that the Grüneisen parameter is too large at low temperatures. Based on our first-principles EOSs, we predict the principal Hugoniot curve of polystyrene to be 2%-5% softer at maximum shock compression than that predicted by orbital-free density functional theory and SESAME 7593. By investigating the atomic structure and chemical bonding of hydrocarbons, we show a drastic decrease in the lifetime of chemical bonds in the pressure interval from 0.4 to 4 megabar. We find the assumption of linear mixing to be valid for describing the EOS and the shock Hugoniot curve of hydrocarbons in the regime of partially ionized atomic liquids. We make predictions of the shock compression of glow-discharge polymers and investigate the effects of oxygen content and C:H ratio on its Hugoniot curve. In conclusion, our full suite of first-principles simulation results may be used to benchmark future theoretical investigations pertaining to hydrocarbon EOSs and should be helpful in guiding the design of future experiments on hydrocarbons in the gigabar regime.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344; NA0001859; SC0010517; SC0016248

OSTI ID:: 1474357

Alternate ID(s):: OSTI ID: 1420621

Report Number(s):: LLNL-JRNL-736960; 889714

Journal Information:: Journal of Chemical Physics, Vol. 148, Issue 10; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 29 works

Citation information provided by
Web of Science

References (98)

Properties of hydrogen, helium, and silicon dioxide mixtures in giant planet interiors Soubiran, François; Militzer, Burkhard; Driver, Kevin P. arXiv https://doi.org/10.48550/arxiv.1703.09840	text	January 2017
Characterization of the State of Hydrogen at High Temperature and Density Militzer, B.; Magro, W.; Ceperley, D. Contributions to Plasma Physics, Vol. 39, Issue 1-2 https://doi.org/10.1002/ctpp.2150390137	journal	January 1999
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations Rappe, A. K.; Casewit, C. J.; Colwell, K. S. Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035 https://doi.org/10.1021/ja00051a040	journal	December 1992
Dynamic Behavior of Materials Meyers, Marc Andre https://doi.org/10.1002/9780470172278	book	September 1994
First Principles Calculations of Shock Compressed Fluid Helium Militzer, B. arXiv https://doi.org/10.48550/arxiv.cond-mat/0609640	text	January 2006
First Principles Calculations of Shock Compressed Fluid Helium Militzer, B. Physical Review Letters, Vol. 97, Issue 17 https://doi.org/10.1103/physrevlett.97.175501	journal	October 2006
Calculation of a Deuterium Double Shock Hugoniot from Ab initio Simulations Militzer, B.; Ceperley, D. M.; Kress, J. D. arXiv https://doi.org/10.48550/arxiv.cond-mat/0108076	text	January 2001
High-temperature miscibility of iron and rock during terrestrial planet formation Wahl, Sean M.; Militzer, Burkhard Earth and Planetary Science Letters, Vol. 410 https://doi.org/10.1016/j.epsl.2014.11.014	journal	January 2015
Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges Ceriotti, Michele; Fang, Wei; Kusalik, Peter G. Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.5b00674	journal	April 2016
Calculation of a Deuterium Double Shock Hugoniot from Ab Initio Simulations Militzer, B.; Ceperley, D. M.; Kress, J. D. Physical Review Letters, Vol. 87, Issue 27 https://doi.org/10.1103/physrevlett.87.275502	journal	December 2001
Extended application of Kohn-Sham first-principles molecular dynamics method with plane wave approximation at high energy—From cold materials to hot dense plasmas Zhang, Shen; Wang, Hongwei; Kang, Wei Physics of Plasmas, Vol. 23, Issue 4 https://doi.org/10.1063/1.4947212	journal	April 2016
Comparison of path integral Monte Carlo simulations of helium, carbon, nitrogen, oxygen, water, neon, and silicon plasmas Driver, K. P.; Soubiran, Francois; Zhang, Shuai High Energy Density Physics, Vol. 23 https://doi.org/10.1016/j.hedp.2017.03.003	journal	June 2017
Plastic ablator and hydrodynamic instabilities: A first-principles set of microscopic coefficients Lambert, Flavien; Recoules, Vanina Physical Review E, Vol. 86, Issue 2 https://doi.org/10.1103/physreve.86.026405	journal	August 2012
Synthesis of the elements in stars: forty years of progress V., Smith, Verne; Icko, Iben Jr. ,; Chris, Sneden, The University of North Carolina at Chapel Hill University Libraries https://doi.org/10.17615/vfpg-zx82	text	January 1997
Computation of the high temperature Coulomb density matrix in periodic boundary conditions Militzer, B. Computer Physics Communications, Vol. 204 https://doi.org/10.1016/j.cpc.2016.03.011	journal	July 2016
Hydrogen-Helium Mixtures in the Interiors of Giant Planets Vorberger, Jan; Tamblyn, I.; Militzer, B. arXiv https://doi.org/10.48550/arxiv.cond-mat/0609476	text	January 2006
Absolute measurements of the equations of state of low-Z materials in the multi-Mbar regime using laser-driven shocks Cauble, R.; Da Silva, L. B.; Perry, T. S. Physics of Plasmas, Vol. 4, Issue 5 https://doi.org/10.1063/1.872362	journal	May 1997
Evidence for a first-order liquid-liquid transition in high-pressure hydrogen from ab initio simulations Morales, M. A.; Pierleoni, C.; Schwegler, E. Proceedings of the National Academy of Sciences, Vol. 107, Issue 29 https://doi.org/10.1073/pnas.1007309107	journal	June 2010
Path integral Monte Carlo simulations of warm dense sodium Zhang, Shuai; Driver, Kevin P.; Soubiran, François High Energy Density Physics, Vol. 21 https://doi.org/10.1016/j.hedp.2016.09.004	journal	December 2016
Brominated plastic equation of state measurements using laser driven shocks Koenig, M.; Benuzzi, A.; Faral, B. Applied Physics Letters, Vol. 72, Issue 9 https://doi.org/10.1063/1.120956	journal	March 1998
First-Principles Simulations of Warm Dense Lithium Fluoride Driver, K. P.; Militzer, B. arXiv https://doi.org/10.48550/arxiv.1704.05197	text	January 2017
A new quotidian equation of state (QEOS) for hot dense matter More, R. M.; Warren, K. H.; Young, D. A. Physics of Fluids, Vol. 31, Issue 10 https://doi.org/10.1063/1.866963	journal	January 1988
A new global equation of state model for hot, dense matter Young, David A.; Corey, Ellen M. Journal of Applied Physics, Vol. 78, Issue 6 https://doi.org/10.1063/1.359955	journal	September 1995
First-principles equation of state and shock compression predictions of warm dense hydrocarbons Zhang, Shuai; Driver, Kevin P.; Soubiran, François Physical Review E, Vol. 96, Issue 1 https://doi.org/10.1103/physreve.96.013204	journal	July 2017
Hydrogen–Helium Mixtures at High Pressure Militzer, Burkhard Journal of Low Temperature Physics, Vol. 139, Issue 5-6 https://doi.org/10.1007/s10909-005-5485-8	journal	June 2005
Quantum nature of the hydrogen bond Li, X. -Z.; Walker, B.; Michaelides, A. Proceedings of the National Academy of Sciences, Vol. 108, Issue 16 https://doi.org/10.1073/pnas.1016653108	journal	April 2011
X-ray Thomson scattering as a temperature probe for Gbar shock experiments Döppner, T.; Kritcher, A. L.; Kraus, D. Journal of Physics: Conference Series, Vol. 500, Issue 19 https://doi.org/10.1088/1742-6596/500/19/192019	journal	May 2014
Precision equation-of-state measurements on National Ignition Facility ablator materials from 1 to 12 Mbar using laser-driven shock waves Barrios, M. A.; Boehly, T. R.; Hicks, D. G. Journal of Applied Physics, Vol. 111, Issue 9 https://doi.org/10.1063/1.4712050	journal	May 2012
Inertial-confinement fusion with lasers Betti, R.; Hurricane, O. A. Nature Physics, Vol. 12, Issue 5 https://doi.org/10.1038/nphys3736	journal	May 2016
Shock Hugoniot and temperature data for polystyrene obtained with quartz standard Ozaki, N.; Sano, T.; Ikoma, M. Physics of Plasmas, Vol. 16, Issue 6 https://doi.org/10.1063/1.3152287	journal	June 2009
Equation of state and optical luminosity of benzene, polybutene, and polyethylene shocked to 210 GPa (2.1 Mbar) Nellis, W. J.; Ree, F. H.; Trainor, R. J. The Journal of Chemical Physics, Vol. 80, Issue 6 https://doi.org/10.1063/1.447027	journal	March 1984
Hydrogen Bonding in Water Chen, Bin; Ivanov, Ivaylo; Klein, Michael L. Physical Review Letters, Vol. 91, Issue 21 https://doi.org/10.1103/physrevlett.91.215503	journal	November 2003
Equation of State of the Hydrogen Plasma by Path Integral Monte Carlo Simulation Pierleoni, C.; Ceperley, D. M.; Bernu, B. Physical Review Letters, Vol. 73, Issue 16 https://doi.org/10.1103/physrevlett.73.2145	journal	October 1994
Probing matter at Gbar pressures at the NIF Kritcher, A. L.; Döppner, T.; Swift, D. High Energy Density Physics, Vol. 10 https://doi.org/10.1016/j.hedp.2013.11.002	journal	March 2014
Simulations of Dense Atomic Hydrogen in the Wigner Crystal Phase Militzer, Burkhard; Graham, Rebekah L. arXiv https://doi.org/10.48550/arxiv.cond-mat/0506463	text	January 2005
High-pressure, temperature elasticity of Fe- and Al-bearing MgSiO3: Implications for the Earth's lower mantle Zhang, Shuai; Cottaar, Sanne; Liu, Tao Earth and Planetary Science Letters, Vol. 434 https://doi.org/10.1016/j.epsl.2015.11.030	journal	January 2016
Path-integral molecular dynamics simulation of diamond Ramírez, Rafael; Herrero, Carlos P.; Hernández, Eduardo R. Physical Review B, Vol. 73, Issue 24 https://doi.org/10.1103/physrevb.73.245202	journal	June 2006
Hugoniot and mean ionization of laser-shocked Ge-doped plastic Huser, G.; Ozaki, N.; Sano, T. Physics of Plasmas, Vol. 20, Issue 12 https://doi.org/10.1063/1.4840375	journal	December 2013
Development of Path Integral Monte Carlo Simulations with Localized Nodal Surfaces for Second-Row Elements Militzer, Burkhard; Driver, Kevin P. arXiv https://doi.org/10.48550/arxiv.1510.07278	text	January 2015
Thermophysical properties for shock compressed polystyrene Wang, Cong; He, Xian-Tu; Zhang, Ping Physics of Plasmas, Vol. 18, Issue 8 https://doi.org/10.1063/1.3625273	journal	August 2011
Equations of state and thermodynamic properties of hot plasma Acta Physica Sinica, Vol. 66, Issue 3 https://doi.org/10.7498/aps.66.030505	journal	January 2017
Equation-of-state measurements for polystyrene at multi-TPa pressures in laser direct-drive experiments Ozaki, N.; Ono, T.; Takamatsu, K. Physics of Plasmas, Vol. 12, Issue 12 https://doi.org/10.1063/1.2149310	journal	December 2005
Superionic to superionic phase change in water: consequences for the interiors of Uranus and Neptune Wilson, Hugh F.; Wong, Michael L.; Militzer, Burkhard arXiv https://doi.org/10.48550/arxiv.1211.6482	text	January 2012
Gigabar material properties experiments on nif and omega Swift, Damian; Hawreliak, James; Braun, David SHOCK COMPRESSION OF CONDENSED MATTER - 2011: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, AIP Conference Proceedings https://doi.org/10.1063/1.3686321	conference	January 2012
Instantaneous x-ray radiation energy from laser produced polystyrene plasmas for shock ignition conditions Shang, Wanli; Wei, Huiyue; Li, Zhichao Physics of Plasmas, Vol. 20, Issue 10 https://doi.org/10.1063/1.4824112	journal	October 2013
Shock Hugoniot measurements of CH at Gbar pressures at the NIF Kritcher, A. L.; Doeppner, T.; Swift, D. Journal of Physics: Conference Series, Vol. 688 https://doi.org/10.1088/1742-6596/688/1/012055	journal	March 2016
Time‐resolved measurements of laser‐induced shock waves in deuterated polystyrene porous targets by x‐ray backlighting Kodama, R.; Tanaka, K. A.; Nakai, M. Physics of Fluids B: Plasma Physics, Vol. 3, Issue 3 https://doi.org/10.1063/1.859869	journal	March 1991
Simulation and understanding of atomic and molecular quantum crystals Cazorla, Claudio; Boronat, Jordi Reviews of Modern Physics, Vol. 89, Issue 3 https://doi.org/10.1103/revmodphys.89.035003	journal	August 2017
Nuclear Quantum Effects in Water Morrone, Joseph A.; Car, Roberto Physical Review Letters, Vol. 101, Issue 1 https://doi.org/10.1103/physrevlett.101.017801	journal	July 2008
Indirect drive ignition at the National Ignition Facility Meezan, N. B.; Edwards, M. J.; Hurricane, O. A. Plasma Physics and Controlled Fusion, Vol. 59, Issue 1 https://doi.org/10.1088/0741-3335/59/1/014021	journal	October 2016
First-principles equation of state calculations of warm dense nitrogen Driver, K. P.; Militzer, B. Physical Review B, Vol. 93, Issue 6 https://doi.org/10.1103/physrevb.93.064101	journal	February 2016
Crystallization of the One-Component Plasma at Finite Temperature Jones, M. D.; Ceperley, D. M. Physical Review Letters, Vol. 76, Issue 24 https://doi.org/10.1103/physrevlett.76.4572	journal	June 1996
Ab initio simulations of hot dense methane during shock experiments Sherman, Benjamin L.; Wilson, Hugh F.; Weeraratne, Dayanthie Physical Review B, Vol. 86, Issue 22 https://doi.org/10.1103/physrevb.86.224113	journal	December 2012
High-precision measurements of the equation of state of hydrocarbons at 1–10 Mbar using laser-driven shock waves Barrios, M. A.; Hicks, D. G.; Boehly, T. R. Physics of Plasmas, Vol. 17, Issue 5 https://doi.org/10.1063/1.3358144	journal	May 2010
First-principles equation of state and electronic properties of warm dense oxygen Driver, K. P.; Soubiran, F.; Zhang, Shuai The Journal of Chemical Physics, Vol. 143, Issue 16 https://doi.org/10.1063/1.4934348	journal	October 2015
Equation of State of Polystyrene and Polymethylmethacrylate from Ultrasonic Measurements at Moderate Pressures Lamberson, Donald L.; Asay, James R.; Guenther, Arthur H. Journal of Applied Physics, Vol. 43, Issue 3 https://doi.org/10.1063/1.1661317	journal	March 1972
Frontiers and Challenges in Warm Dense Matter Graziani, Frank; Desjarlais, Michael P.; Redmer, Ronald Lecture Notes in Computational Science and Engineering, Vol. 96 https://doi.org/10.1007/978-3-319-04912-0	book	January 2014
Measuring high pressure equation of state of polystyrene using laser driven shock wave Shu, Hua; Huang, Xiuguang; Ye, Junjian The European Physical Journal D, Vol. 69, Issue 11 https://doi.org/10.1140/epjd/e2015-60378-x	journal	November 2015
A simulation-based and analytic analysis of the off-Hugoniot response of alternative inertial confinement fusion ablator materials Moore, Alastair S.; Prisbrey, Shon; Baker, Kevin L. High Energy Density Physics, Vol. 20 https://doi.org/10.1016/j.hedp.2016.06.002	journal	September 2016
First-principles Equation of State and Shock Compression Predictions of Warm Dense Hydrocarbons Zhang, Shuai; Driver, Kevin P.; Soubiran, François arXiv https://doi.org/10.48550/arxiv.1706.09073	text	January 2017
Path integral Monte Carlo simulation of the low-density hydrogen plasma Militzer, B.; Ceperley, D. M. Physical Review E, Vol. 63, Issue 6 https://doi.org/10.1103/physreve.63.066404	journal	May 2001
Liquid–liquid phase transition in hydrogen by coupled electron–ion Monte Carlo simulations Pierleoni, Carlo; Morales, Miguel A.; Rillo, Giovanni Proceedings of the National Academy of Sciences, Vol. 113, Issue 18 https://doi.org/10.1073/pnas.1603853113	journal	April 2016
First-principles investigations on ionization and thermal conductivity of polystyrene for inertial confinement fusion applications Hu, S. X.; Collins, L. A.; Goncharov, V. N. Physics of Plasmas, Vol. 23, Issue 4 https://doi.org/10.1063/1.4945753	journal	April 2016
Quantum Nuclear Motion of Helium and Molecular Nitrogen Clusters in Carbon Nanotubes Hauser, Andreas W.; Mitrushchenkov, Alexander O.; de Lara-Castells, María Pilar The Journal of Physical Chemistry C, Vol. 121, Issue 7 https://doi.org/10.1021/acs.jpcc.6b12959	journal	February 2017
Multiphase equation of state for carbon addressing high pressures and temperatures Benedict, Lorin X.; Driver, Kevin P.; Hamel, Sebastien Physical Review B, Vol. 89, Issue 22 https://doi.org/10.1103/physrevb.89.224109	journal	June 2014
Path Integral Monte Carlo Calculation of the Deuterium Hugoniot Militzer, B.; Ceperley, D. M. Physical Review Letters, Vol. 85, Issue 9 https://doi.org/10.1103/physrevlett.85.1890	journal	August 2000
Nuclear quantum dynamics in dense hydrogen Kang, Dongdong; Sun, Huayang; Dai, Jiayu Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep05484	journal	June 2014
National direct-drive program on OMEGA and the National Ignition Facility Goncharov, V. N.; Regan, S. P.; Campbell, E. M. Plasma Physics and Controlled Fusion, Vol. 59, Issue 1 https://doi.org/10.1088/0741-3335/59/1/014008	journal	October 2016
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
Purgatorio—a new implementation of the Inferno algorithm Wilson, B.; Sonnad, V.; Sterne, P. Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 99, Issue 1-3 https://doi.org/10.1016/j.jqsrt.2005.05.053	journal	May 2006
Nuclear Quantum Effects and Nonlocal Exchange-Correlation Functionals Applied to Liquid Hydrogen at High Pressure Morales, M. A.; McMahon, J. M.; Pierleoni, C. arXiv https://doi.org/10.48550/arxiv.1303.6671	text	January 2013
All-Electron Path Integral Monte Carlo Simulations of Warm Dense Matter: Application to Water and Carbon Plasmas Driver, K. P.; Militzer, B. Physical Review Letters, Vol. 108, Issue 11 https://doi.org/10.1103/physrevlett.108.115502	journal	March 2012
Amorphization-induced surface electronic states modulation of cobaltous oxide nanosheets for lithium-sulfur batteries Li, Ruilong; Rao, Dewei; Zhou, Jianbin Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23349-9	journal	May 2021
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/physrevb.23.5048	journal	May 1981
Simulation of quantum many-body systems by path-integral methods Pollock, E. L.; Ceperley, D. M. Physical Review B, Vol. 30, Issue 5 https://doi.org/10.1103/physrevb.30.2555	journal	September 1984
High-temperature miscibility of iron and rock during terrestrial planet formation Wahl, Sean M.; Militzer, Burkhard arXiv https://doi.org/10.48550/arxiv.1608.01295	text	January 2016
Ab initio molecular-dynamics method based on the restricted path integral: Application to the electron plasma and liquid alkali metal Oh, Ki-dong; Deymier, P. A. Physical Review B, Vol. 58, Issue 12 https://doi.org/10.1103/physrevb.58.7577	journal	September 1998
Shock-timing experiments in polystyrene target [透明材料中冲击波传播的时间特性研究] Hua Shu, 舒桦; Sizu Fu, 傅思祖; Xiuguang Huang, 黄秀光 Chinese Optics Letters, Vol. 8, Issue 12 https://doi.org/10.3788/col20100812.1142	journal	January 2010
Heat of polymerization of alpha-methylstyrene from heats of combustion of monomer and 4 polymer fractions Roberts, D. E.; Jessup, R. S. Journal of Research of the National Bureau of Standards, Vol. 46, Issue 1 https://doi.org/10.6028/jres.046.003	journal	January 1951
THE INTERIORS OF GIANT PLANETS: Models and Outstanding Questions Guillot, Tristan Annual Review of Earth and Planetary Sciences, Vol. 33, Issue 1 https://doi.org/10.1146/annurev.earth.32.101802.120325	journal	May 2005
Properties of hydrogen, helium, and silicon dioxide mixtures in giant planet interiors Soubiran, François; Militzer, Burkhard; Driver, Kevin P. Physics of Plasmas, Vol. 24, Issue 4 https://doi.org/10.1063/1.4978618	journal	April 2017
Anomalous Nuclear Quantum Effects in Ice Pamuk, B.; Soler, J. M.; Ramírez, R. Physical Review Letters, Vol. 108, Issue 19 https://doi.org/10.1103/physrevlett.108.193003	journal	May 2012
An Optimized Method for Treating Long-Range Potentials Natoli, Vincent; Ceperley, David M. Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1054	journal	March 1995
Quantum effects on phase transitions in high-pressure ice Benoit, Magali; Marx, Dominik; Parrinello, Michele Computational Materials Science, Vol. 10, Issue 1-4 https://doi.org/10.1016/s0927-0256(97)00091-8	journal	February 1998
Quantum molecular dynamics study on the structures and dc conductivity of warm dense silane Sun, Huayang; Kang, Dongdong; Dai, Jiayu Physical Review E, Vol. 89, Issue 2 https://doi.org/10.1103/physreve.89.022128	journal	February 2014
Equations of State for Ablator Materials in Inertial Confinement Fusion Simulations Sterne, P. A.; Benedict, L. X.; Hamel, S. Journal of Physics: Conference Series, Vol. 717 https://doi.org/10.1088/1742-6596/717/1/012082	journal	May 2016
Absolute entropies, conformation, and Debye temperatures of bicyclo[2.2.2]octane- and of bicyclo[3.2.2]nonane-type molecules Amzel, L. M.; Cucarella, Martha C. M.; Becka, Leopoldo N. The Journal of Physical Chemistry, Vol. 75, Issue 8 https://doi.org/10.1021/j100678a010	journal	April 1971
Nuclear quantum effects in water Morrone, Joseph A.; Car, Roberto arXiv https://doi.org/10.48550/arxiv.0803.3635	text	January 2008
Simulations of dense atomic hydrogen in the Wigner crystal phase Militzer, Burkhard; Graham, Rebekah L. Journal of Physics and Chemistry of Solids, Vol. 67, Issue 9-10 https://doi.org/10.1016/j.jpcs.2006.05.015	journal	September 2006
Using neutrons to measure keV temperatures in highly compressed plastic at multi-Gbar pressures Nilsen, J.; Bachmann, B.; Zimmerman, G. B. High Energy Density Physics, Vol. 21 https://doi.org/10.1016/j.hedp.2016.10.001	journal	December 2016
Optical properties of highly compressed polystyrene using laser-driven shockwaves Koenig, Michel; Philippe, Franck; Benuzzi-Mounaix, Alessandra Physics of Plasmas, Vol. 10, Issue 7 https://doi.org/10.1063/1.1581283	journal	July 2003
Superionic to Superionic Phase Change in Water: Consequences for the Interiors of Uranus and Neptune Wilson, Hugh F.; Wong, Michael L.; Militzer, Burkhard Physical Review Letters, Vol. 110, Issue 15 https://doi.org/10.1103/physrevlett.110.151102	journal	April 2013
Development of Path Integral Monte Carlo Simulations with Localized Nodal Surfaces for Second-Row Elements Militzer, Burkhard; Driver, Kevin P. Physical Review Letters, Vol. 115, Issue 17 https://doi.org/10.1103/physrevlett.115.176403	journal	October 2015
Equation of state and shock compression of warm dense sodium—A first-principles study Zhang, Shuai; Driver, Kevin P.; Soubiran, François The Journal of Chemical Physics, Vol. 146, Issue 7 https://doi.org/10.1063/1.4976559	journal	February 2017
The Gru¨neisen Parameter in Fluids Arp, V.; Persichetti, J. M.; Chen, Guo-bang Journal of Fluids Engineering, Vol. 106, Issue 2 https://doi.org/10.1115/1.3243100	journal	June 1984
First-principles prediction of the softening of the silicon shock Hugoniot curve Hu, S. X.; Militzer, B.; Collins, L. A. Physical Review B, Vol. 94, Issue 9 https://doi.org/10.1103/physrevb.94.094109	journal	September 2016
An ab initio path integral Monte Carlo simulation method for molecules and clusters: Application to Li4 and Li5+ Weht, Ruben O.; Kohanoff, Jorge; Estrin, Darı́o A. The Journal of Chemical Physics, Vol. 108, Issue 21 https://doi.org/10.1063/1.476331	journal	June 1998
Fermion nodes Ceperley, D. M. Journal of Statistical Physics, Vol. 63, Issue 5-6 https://doi.org/10.1007/bf01030009	journal	June 1991

Cited By (9)

Preface: Special Topic on Nuclear Quantum Effects Tuckerman, Mark; Ceperley, David The Journal of Chemical Physics, Vol. 148, Issue 10 https://doi.org/10.1063/1.5026714	journal	March 2018
Understanding the effects of radiative preheat and self-emission from shock heating on equation of state measurement at 100s of Mbar using spherically converging shock waves in a NIF hohlraum Nilsen, Joseph; Kritcher, Andrea L.; Martin, Madison E. Matter and Radiation at Extremes, Vol. 5, Issue 1 https://doi.org/10.1063/1.5131748	journal	January 2020
High Pressure Hydrocarbons Revisited: From van der Waals Compounds to Diamond Conway, Lewis J.; Hermann, Andreas Geosciences, Vol. 9, Issue 5 https://doi.org/10.3390/geosciences9050227	journal	May 2019
Equation of state of boron nitride combining computation, modeling, and experiment Zhang, Shuai; Lazicki, Amy; Militzer, Burkhard Physical Review B, Vol. 99, Issue 16 https://doi.org/10.1103/physrevb.99.165103	journal	April 2019
First-Principles Equation of State Database for Warm Dense Matter Computation Militzer, Burkhard; Gonzalez-Cataldo, Felipe; Zhang, Shuai arXiv https://doi.org/10.48550/arxiv.2012.07093	text	January 2020
Nonideal Mixing Effects in Warm Dense Matter Studied with First-Principles Computer Simulations Militzer, Burkhard; Gonzalez-Cataldo, Felipe; Zhang, Shuai arXiv https://doi.org/10.48550/arxiv.2010.13240	text	January 2020
Magnesium oxide at extreme temperatures and pressures studied with first-principles simulations Soubiran, François; González-Cataldo, Felipe; Driver, Kevin P. The Journal of Chemical Physics, Vol. 151, Issue 21 https://doi.org/10.1063/1.5126624	journal	December 2019
Development and modeling of a polar-direct-drive exploding pusher platform at the National Ignition Facility Ellison, C. Leland; Whitley, Heather D.; Brown, Colin R. D. Physics of Plasmas, Vol. 25, Issue 7 https://doi.org/10.1063/1.5025724	journal	July 2018
Application of quantum-statistical methods to studies of thermodynamic and radiative processes in hot dense plasmas Orlov, Nikolay Yu.; Kadatskiy, Maxim A.; Denisov, Oleg B. Matter and Radiation at Extremes, Vol. 4, Issue 5 https://doi.org/10.1063/1.5096439	journal	September 2019

Similar Records

Path Integral Monte Carlo Simulations of Iron Plasmas (Final Technical Report)

Technical Report · Mon Mar 07 00:00:00 EST 2022 · OSTI ID:1474357

Militzer, Burkhard; Gonzalez, Felipe

Equation of state and shock compression of warm dense sodium—A first-principles study

Journal Article · Tue Feb 21 00:00:00 EST 2017 · Journal of Chemical Physics · OSTI ID:1474357

Zhang, Shuai; Driver, Kevin P.; Soubiran, Francois; +1 more

Equation of state of boron nitride combining computation, modeling, and experiment

Journal Article · Wed Apr 03 00:00:00 EDT 2019 · Physical Review B · OSTI ID:1474357

Zhang, Shuai; Lazicki, Amy; Militzer, Burkhard; +18 more

Related Subjects

70 PLASMA PHYSICS AND FUSION TECHNOLOGY

Title: Path integral Monte Carlo simulations of dense carbon-hydrogen plasmas

Citation Formats

References (98)

Cited By (9)

Similar Records

Related Subjects