Multiscale Molecular Dynamics Model for Heterogeneous Charged Systems
Abstract
Here, modeling matter across large length scales and timescales using molecular dynamics simulations poses significant challenges. These challenges are typically addressed through the use of precomputed pair potentials that depend on thermodynamic properties like temperature and density; however, many scenarios of interest involve spatiotemporal variations in these properties, and such variations can violate assumptions made in constructing these potentials, thus precluding their use. In particular, when a system is strongly heterogeneous, most of the usual simplifying assumptions (e.g., spherical potentials) do not apply. Here, we present a multiscale approach to orbital-free density functional theory molecular dynamics (OFDFT-MD) simulations that bridges atomic, interionic, and continuum length scales to allow for variations in hydrodynamic quantities in a consistent way. Our multiscale approach enables simulations on the order of micron length scales and 10’s of picosecond timescales, which exceeds current OFDFT-MD simulations by many orders of magnitude. This new capability is then used to study the heterogeneous, nonequilibrium dynamics of a heated interface characteristic of an inertial-confinement-fusion capsule containing a plastic ablator near a fuel layer composed of deuterium-tritium ice. At these scales, fundamental assumptions of continuum models are explored; features such as the separation of the momentum fields among the species andmore »
- Authors:
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1437338
- Alternate Identifier(s):
- OSTI ID: 1463020
- Report Number(s):
- LLNL-JRNL-732633
Journal ID: ISSN 2160-3308; PRXHAE; 021044
- Grant/Contract Number:
- AC52-07NA27344; AC52-06NA25396
- Resource Type:
- Published Article
- Journal Name:
- Physical Review. X
- Additional Journal Information:
- Journal Name: Physical Review. X Journal Volume: 8 Journal Issue: 2; Journal ID: ISSN 2160-3308
- Publisher:
- American Physical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 97 MATHEMATICS AND COMPUTING; 70 PLASMA PHYSICS AND FUSION TECHNOLOGY
Citation Formats
Stanton, L. G., Glosli, J. N., and Murillo, M. S. Multiscale Molecular Dynamics Model for Heterogeneous Charged Systems. United States: N. p., 2018.
Web. doi:10.1103/PhysRevX.8.021044.
Stanton, L. G., Glosli, J. N., & Murillo, M. S. Multiscale Molecular Dynamics Model for Heterogeneous Charged Systems. United States. https://doi.org/10.1103/PhysRevX.8.021044
Stanton, L. G., Glosli, J. N., and Murillo, M. S. Wed .
"Multiscale Molecular Dynamics Model for Heterogeneous Charged Systems". United States. https://doi.org/10.1103/PhysRevX.8.021044.
@article{osti_1437338,
title = {Multiscale Molecular Dynamics Model for Heterogeneous Charged Systems},
author = {Stanton, L. G. and Glosli, J. N. and Murillo, M. S.},
abstractNote = {Here, modeling matter across large length scales and timescales using molecular dynamics simulations poses significant challenges. These challenges are typically addressed through the use of precomputed pair potentials that depend on thermodynamic properties like temperature and density; however, many scenarios of interest involve spatiotemporal variations in these properties, and such variations can violate assumptions made in constructing these potentials, thus precluding their use. In particular, when a system is strongly heterogeneous, most of the usual simplifying assumptions (e.g., spherical potentials) do not apply. Here, we present a multiscale approach to orbital-free density functional theory molecular dynamics (OFDFT-MD) simulations that bridges atomic, interionic, and continuum length scales to allow for variations in hydrodynamic quantities in a consistent way. Our multiscale approach enables simulations on the order of micron length scales and 10’s of picosecond timescales, which exceeds current OFDFT-MD simulations by many orders of magnitude. This new capability is then used to study the heterogeneous, nonequilibrium dynamics of a heated interface characteristic of an inertial-confinement-fusion capsule containing a plastic ablator near a fuel layer composed of deuterium-tritium ice. At these scales, fundamental assumptions of continuum models are explored; features such as the separation of the momentum fields among the species and strong hydrogen jetting from the plastic into the fuel region are observed, which had previously not been seen in hydrodynamic simulations.},
doi = {10.1103/PhysRevX.8.021044},
journal = {Physical Review. X},
number = 2,
volume = 8,
place = {United States},
year = {Wed May 16 00:00:00 EDT 2018},
month = {Wed May 16 00:00:00 EDT 2018}
}
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https://doi.org/10.1103/PhysRevX.8.021044
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Works referenced in this record:
Large-scale efficient Langevin dynamics, and why it works
journal, October 2009
- Dai, Jiayu; Yuan, Jianmin
- EPL (Europhysics Letters), Vol. 88, Issue 2
Linac Coherent Light Source: The first five years
journal, March 2016
- Bostedt, Christoph; Boutet, Sébastien; Fritz, David M.
- Reviews of Modern Physics, Vol. 88, Issue 1
Precise and fast computation of Fermi–Dirac integral of integer and half integer order by piecewise minimax rational approximation
journal, May 2015
- Fukushima, Toshio
- Applied Mathematics and Computation, Vol. 259
Fuel gain exceeding unity in an inertially confined fusion implosion
journal, February 2014
- Hurricane, O. A.; Callahan, D. A.; Casey, D. T.
- Nature, Vol. 506, Issue 7488
Thomas-Fermi molecular-dynamics, linear screening, and mean-field theories of plasmas
journal, July 1992
- Zérah, G.; Clérouin, J.; Pollock, E. L.
- Physical Review Letters, Vol. 69, Issue 3
Improved analytical representation of combinations of Fermi–Dirac integrals for finite-temperature density functional calculations
journal, July 2015
- Karasiev, Valentin V.; Chakraborty, Debajit; Trickey, S. B.
- Computer Physics Communications, Vol. 192
Petascale Orbital-Free Density Functional Theory Enabled by Small-Box Algorithms
journal, May 2016
- Chen, Mohan; Jiang, Xiang-Wei; Zhuang, Houlong
- Journal of Chemical Theory and Computation, Vol. 12, Issue 6
Molecular dynamics study of interfacial electric fields
journal, July 1996
- Glosli, J. N.; Philpott, M. R.
- Electrochimica Acta, Vol. 41, Issue 14
Thermodynamically Consistent Interpolation for Equation of State Tables
journal, August 1996
- Swesty, F. Douglas
- Journal of Computational Physics, Vol. 127, Issue 1
First principles nonequilibrium plasma mixing
journal, January 2014
- Ticknor, C.; Herring, S. D.; Lambert, F.
- Physical Review E, Vol. 89, Issue 1
Thomas–Fermi‐like and average atom models for dense and hot matter
journal, March 1996
- Fromy, P.; Deutsch, C.; Maynard, G.
- Physics of Plasmas, Vol. 3, Issue 3
Plasma Simulations Using the Car-Parrinello Method
journal, December 1990
- Clérouin, J.; Zérah, G.; Benisti, D.
- Europhysics Letters (EPL), Vol. 13, Issue 8
Very-high-temperature molecular dynamics
journal, January 2006
- Lambert, Flavien; Clérouin, Jean; Zérah, Gilles
- Physical Review E, Vol. 73, Issue 1
Heterogeneous multiscale method: A general methodology for multiscale modeling
journal, March 2003
- E., Weinan; Engquist, Bjorn; Huang, Zhongyi
- Physical Review B, Vol. 67, Issue 9
Equation of state of a dense boron plasma by Thomas–Fermi–Dirac–Weizsäcker molecular dynamics
journal, July 2008
- Danel, J. -F.; Kazandjian, L.; Zérah, G.
- Physics of Plasmas, Vol. 15, Issue 7
Langevin molecular dynamics with quantum forces: Application to silicon clusters
journal, October 1994
- Binggeli, N.; Chelikowsky, James R.
- Physical Review B, Vol. 50, Issue 16
The effect of electron–ion interactions on radiation damage simulations
journal, November 2007
- Rutherford, A. M.; Duffy, D. M.
- Journal of Physics: Condensed Matter, Vol. 19, Issue 49
Rational Function Approximations for Fermi-Dirac Integrals
journal, January 1993
- Antia, H. M.
- The Astrophysical Journal Supplement Series, Vol. 84
LIII. Ionization in the solar chromosphere
journal, October 1920
- Saha, Megh Nad
- The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 40, Issue 238
Ionic transport in high-energy-density matter
journal, April 2016
- Stanton, Liam G.; Murillo, Michael S.
- Physical Review E, Vol. 93, Issue 4
Algorithms for Brownian dynamics
journal, June 2003
- Ricci, Andrea; Ciccotti, Giovanni
- Molecular Physics, Vol. 101, Issue 12
Nonempirical generalized gradient approximation free-energy functional for orbital-free simulations
journal, October 2013
- Karasiev, Valentin V.; Chakraborty, Debajit; Shukruto, Olga A.
- Physical Review B, Vol. 88, Issue 16
Improving the orbital-free density functional theory description of covalent materials
journal, January 2005
- Zhou, Baojing; Ligneres, Vincent L.; Carter, Emily A.
- The Journal of Chemical Physics, Vol. 122, Issue 4
A simple formulation and solution strategy of the Saha equation for ideal and nonideal plasmas
journal, March 2000
- Zaghloul, Mofreh R.; Bourham, Mohamed A.; Doster, J. Michael
- Journal of Physics D: Applied Physics, Vol. 33, Issue 8
Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids
journal, July 2017
- del Rio, Beatriz G.; Dieterich, Johannes M.; Carter, Emily A.
- Journal of Chemical Theory and Computation, Vol. 13, Issue 8
Large-Scale Molecular Dynamics Simulations of Self-Assembling Systems
journal, August 2008
- Klein, M. L.; Shinoda, W.
- Science, Vol. 321, Issue 5890
Three-dimensional HYDRA simulations of National Ignition Facility targets
journal, May 2001
- Marinak, M. M.; Kerbel, G. D.; Gentile, N. A.
- Physics of Plasmas, Vol. 8, Issue 5
Thomas-Fermi molecular dynamics
journal, October 1992
- Clerouin, J.; Pollock, E. L.; Zerah, G.
- Physical Review A, Vol. 46, Issue 8
Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations
journal, May 2015
- Chen, Mohan; Xia, Junchao; Huang, Chen
- Computer Physics Communications, Vol. 190
Gradient correction to the statistical electronic free energy at nonzero temperatures: Application to equation-of-state calculations
journal, August 1979
- Perrot, F.
- Physical Review A, Vol. 20, Issue 2
Thermodynamic and Kinetic Properties of Shocks in Two-Dimensional Yukawa Systems
journal, January 2017
- Marciante, M.; Murillo, M. S.
- Physical Review Letters, Vol. 118, Issue 2
Equations of State of Elements Based on the Generalized Fermi-Thomas Theory
journal, May 1949
- Feynman, R. P.; Metropolis, N.; Teller, E.
- Physical Review, Vol. 75, Issue 10
Stopping power of a finite-temperature electron gas for slow unit charges
journal, June 1991
- Nagy, I.; Arnau, A.; Echenique, P. M.
- Physical Review A, Vol. 43, Issue 11
Polarization force on a charged particulate in a nonuniform plasma
journal, May 1994
- Hamaguchi, S.; Farouki, R. T.
- Physical Review E, Vol. 49, Issue 5
Molecular dynamics simulations of large macromolecular complexes
journal, April 2015
- Perilla, Juan R.; Goh, Boon Chong; Cassidy, C. Keith
- Current Opinion in Structural Biology, Vol. 31
Two-temperature nonequilibrium molecular dynamics simulation of thermal transport across metal-nonmetal interfaces
journal, May 2012
- Wang, Yan; Ruan, Xiulin; Roy, Ajit K.
- Physical Review B, Vol. 85, Issue 20
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, December 2012
- Danel, J. -F.; Kazandjian, L.; Zérah, G.
- Physics of Plasmas, Vol. 19, Issue 12
Shock-induced mix across an ideal interface
journal, April 2017
- Bellei, C.; Amendt, P. A.
- Physics of Plasmas, Vol. 24, Issue 4
Ab initio molecular dynamics with an orbital-free density functional
journal, May 1993
- Pearson, M.; Smargiassi, E.; Madden, P. A.
- Journal of Physics: Condensed Matter, Vol. 5, Issue 19
Measurement of High-Pressure Shock Waves in Cryogenic Deuterium-Tritium Ice Layered Capsule Implosions on NIF
journal, August 2013
- Robey, H. F.; Moody, J. D.; Celliers, P. M.
- Physical Review Letters, Vol. 111, Issue 6
Modified Ehrenfest Formalism for Efficient Large-Scale ab initio Molecular Dynamics
journal, March 2009
- Andrade, Xavier; Castro, Alberto; Zueco, David
- Journal of Chemical Theory and Computation, Vol. 5, Issue 4
Extended data set for the equation of state of warm dense hydrogen isotopes
journal, October 2012
- Loubeyre, P.; Brygoo, S.; Eggert, J.
- Physical Review B, Vol. 86, Issue 14
Direct-drive inertial confinement fusion: A review
journal, November 2015
- Craxton, R. S.; Anderson, K. S.; Boehly, T. R.
- Physics of Plasmas, Vol. 22, Issue 11
The physics basis for ignition using indirect-drive targets on the National Ignition Facility
journal, February 2004
- Lindl, John D.; Amendt, Peter; Berger, Richard L.
- Physics of Plasmas, Vol. 11, Issue 2
Quasi-continuum orbital-free density-functional theory: A route to multi-million atom non-periodic DFT calculation
journal, April 2007
- Gavini, Vikram; Bhattacharya, Kaushik; Ortiz, Michael
- Journal of the Mechanics and Physics of Solids, Vol. 55, Issue 4
Large-scale molecular dynamics simulations of dense plasmas: The Cimarron Project
journal, March 2012
- Graziani, Frank R.; Batista, Victor S.; Benedict, Lorin X.
- High Energy Density Physics, Vol. 8, Issue 1
Thermal Properties of the Inhomogeneous Electron Gas
journal, March 1965
- Mermin, N. David
- Physical Review, Vol. 137, Issue 5A
Interfacial mixing in high-energy-density matter with a multiphysics kinetic model
journal, December 2017
- Haack, Jeffrey R.; Hauck, Cory D.; Murillo, Michael S.
- Physical Review E, Vol. 96, Issue 6
Including the effects of electronic stopping and electron–ion interactions in radiation damage simulations
journal, December 2006
- Duffy, D. M.; Rutherford, A. M.
- Journal of Physics: Condensed Matter, Vol. 19, Issue 1
Improved Two-Temperature Model and Its Application in Ultrashort Laser Heating of Metal Films
journal, June 2005
- Jiang, Lan; Tsai, Hai-Lung
- Journal of Heat Transfer, Vol. 127, Issue 10
On a Physical Theory of Stellar Spectra
journal, May 1921
- Saha, M. N.
- Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 99, Issue 697
Partial ionization in dense plasmas: Comparisons among average-atom density functional models
journal, June 2013
- Murillo, Michael S.; Weisheit, Jon; Hansen, Stephanie B.
- Physical Review E, Vol. 87, Issue 6
Orbital-free density functional theory for materials research
journal, January 2018
- Witt, William C.; del Rio, Beatriz G.; Dieterich, Johannes M.
- Journal of Materials Research, Vol. 33, Issue 7
Unified First Principles Description from Warm Dense Matter to Ideal Ionized Gas Plasma: Electron-Ion Collisions Induced Friction
journal, June 2010
- Dai, Jiayu; Hou, Yong; Yuan, Jianmin
- Physical Review Letters, Vol. 104, Issue 24
Energy loss of ions moving through high-density matter
journal, August 1977
- Skupsky, Stanley
- Physical Review A, Vol. 16, Issue 2
Unified description of linear screening in dense plasmas
journal, March 2015
- Stanton, L. G.; Murillo, M. S.
- Physical Review E, Vol. 91, Issue 3
Ion-electron interaction in molecular-dynamics cascades
journal, September 1989
- Caro, A.; Victoria, M.
- Physical Review A, Vol. 40, Issue 5
cp2k: atomistic simulations of condensed matter systems
journal, June 2013
- Hutter, Jürg; Iannuzzi, Marcella; Schiffmann, Florian
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 1
Stopping power of low-velocity ions in solids: inhomogeneous electron gas model
journal, July 1994
- Calera-Rubio, J.; Gras-Martí, A.; Arista, N. R.
- Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 93, Issue 2
Solution of the Temperature-Dependent Thomas-Fermi-Dirac-Weizsäcker Equation with a Correlation Correction
journal, August 1987
- Yonei, Katsumi; Ozaki, Jiro; Tomishima, Yasuo
- Journal of the Physical Society of Japan, Vol. 56, Issue 8