Quantum molecular dynamics simulations of transport properties in liquid and dense-plasma plutonium

Kress, J. D.; Cohen, James S.; Kilcrease, D. P.; Horner, D. A.; Collins, L. A.

doi:10.1103/PhysRevE.83.026404

Title: Quantum molecular dynamics simulations of transport properties in liquid and dense-plasma plutonium

Full Record
Other Related Research

Authors:: Kress, J. D.; Cohen, James S.; Kilcrease, D. P.; Horner, D. A.; Collins, L. A.

Publication Date:: Wed Feb 16 00:00:00 EST 2011

Sponsoring Org.:: USDOE

OSTI Identifier:: 1099877

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review E

Additional Journal Information:: Journal Volume: 83; Journal Issue: 2; Journal ID: ISSN 1539-3755

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Kress, J. D., Cohen, James S., Kilcrease, D. P., Horner, D. A., and Collins, L. A. Quantum molecular dynamics simulations of transport properties in liquid and dense-plasma plutonium.  United States: N. p., 2011. 
Web.  doi:10.1103/PhysRevE.83.026404.

Copy to clipboard


                    Kress, J. D., Cohen, James S., Kilcrease, D. P., Horner, D. A., & Collins, L. A. Quantum molecular dynamics simulations of transport properties in liquid and dense-plasma plutonium.  United States.  https://doi.org/10.1103/PhysRevE.83.026404

Copy to clipboard


                    Kress, J. D., Cohen, James S., Kilcrease, D. P., Horner, D. A., and Collins, L. A. Wed .  
"Quantum molecular dynamics simulations of transport properties in liquid and dense-plasma plutonium".  United States.  https://doi.org/10.1103/PhysRevE.83.026404.

Copy to clipboard


                    
@article{osti_1099877,

  title        = {Quantum molecular dynamics simulations of transport properties in liquid and dense-plasma plutonium},

  author       = {Kress, J. D. and Cohen, James S. and Kilcrease, D. P. and Horner, D. A. and Collins, L. A.},

  abstractNote = {},

  doi          = {10.1103/PhysRevE.83.026404},

  journal      = {Physical Review E},

  number       = 2,

  volume       = 83,

  place        = {United States},

  year         = {Wed Feb 16 00:00:00 EST 2011},

  month        = {Wed Feb 16 00:00:00 EST 2011}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1103/PhysRevE.83.026404

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 37 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Similar Records in DOE PAGES and OSTI.GOV collections:

Quantum molecular dynamics simulations of transport properties in liquid and dense-plasma plutonium

Journal Article Kress, J D ; Cohen, James S ; Kilcrease, D P ; ... - Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics (Print)

We have calculated the viscosity and self-diffusion coefficients of plutonium in the liquid phase using quantum molecular dynamics (QMD) and in the dense-plasma phase using orbital-free molecular dynamics (OFMD), as well as in the intermediate warm dense matter regime with both methods. Our liquid metal results for viscosity are about 40% lower than measured experimentally, whereas a previous calculation using an empirical interatomic potential (modified embedded-atom method) obtained results 3-4 times larger than the experiment. The QMD and OFMD results agree well at the intermediate temperatures. The calculations in the dense-plasma regime for temperatures from 50 to 5000 eV andmore »« less
https://doi.org/10.1103/PHYSREVE.83.026404
Equation of state and transport properties of warm dense helium via quantum molecular dynamics simulations

Journal Article Li, Zhi-Guo ; National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900 ; Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064 ; ... - Physics of Plasmas

The equation of state, self-diffusion, and viscosity coefficients of helium have been investigated by quantum molecular dynamics (QMD) simulations in the warm dense matter regime. Our simulations are validated through the comparison with the reliable experimental data. The calculated principal and reshock Hugoniots of liquid helium are in good agreement with the gas-gun data. On this basis, we revisit the issue for helium, i.e., the possibility of the instabilities predicted by chemical models at around 2000 GPa and 10 g/cm{sup 3} along the pressure isotherms of 6309, 15 849, and 31 623 K. Our calculations show no indications of instability in this pressure-temperature region, whichmore »« less
https://doi.org/10.1063/1.4948419
Equation of state of dense plasmas by ab initio simulations: Bridging the gap between quantum molecular dynamics and orbital-free molecular dynamics at high temperature

Journal Article Danel, J -F ; Kazandjian, L ; Zerah, G - Physics of Plasmas

The applicability of quantum molecular dynamics to the calculation of the equation of state of a dense plasma is limited at high temperature by computational cost. Orbital-free molecular dynamics, based on the Thomas-Fermi semiclassical approximation and possibly on a gradient correction, is the only simulation method currently available at high temperature. We show in the case of a dense boron plasma that the two approaches give pressures differing by a few percent even at temperatures as high as a few tens of electron-volts. We indicate how the pressures obtained by orbital-free molecular dynamics can be corrected in order to appearmore »« less
https://doi.org/10.1063/1.4773191
The electronic and optical properties of warm dense nitrous oxide using quantum molecular dynamics simulations

Journal Article Yujuan, Zhang ; Cong, Wang ; Ping, Zhang ; ... - Physics of Plasmas

First-principles molecular-dynamics simulations based on density-functional theory have been used to study the electronic and optical properties of fluid nitrous oxide under extreme conditions. Systematic descriptions of pair-correlation function, atomic structure, and the charge density distribution are used to investigate the dissociation of fluid nitrous oxide. The electrical and optical properties are derived from the Kubo-Greenwood formula. It is found that the nonmetal-metal transition for fluid nitrous oxide can be directly associated to the dissociation and has significant influence on the optical properties of the fluid.
https://doi.org/10.1063/1.4764888
Comment on Quantum-molecular-dynamics simulations of liquid metals and highly degenerate plasmas'' [Phys. Fluids B [bold 4], 2044 (1992)]

Journal Article Murphy, R D - Physics of Fluids B; (United States)

Comparisons of the accuracy of liquid sodium structure calculations are given. The accuracy required for calculations of thermodynamic properties and for meaningful validation of computational techniques is discussed.
https://doi.org/10.1063/1.860769

Similar Records