Abstract
The development of nonequilibrium molecular dynamics is described, with emphasis on massively-parallel simulations involving the motion of millions, soon to be billions, of atoms. Corresponding continuum simulations are also discussed.
Work performed in the Physics Department at Keio University, Yokohama, Japan, was supported in part by the Japan Society for the Promotion of Science and in part by the Lawrence Livermore National Laboratory, operated by the University of California under Department of Energy Contract W-7405-Eng-48.
AMS(MOS) subject classifications. 65C20, 68U20
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References
W.G. Hoover and W.T. Ashurst, Advances in Theoretical Chemistry, 1 (1975), pp. 1–51.
D.J. Evans and G.P. Morriss, Nonequilibri urn Liquids, ( Academic, New York, 1990 ).
W.G. Hoover, Computational Statistical Mechanics, ( Elsevier, Amsterdam, 1991 ).
For references and related calculations see W.G. Hoover, A.J.C. Ladd, and B. Moran, High-Strain-Rate Plastic Flow Studied via Nonequilibrium Molecular Dynamics, Physical Review Letters 48 (1982), pp. 1818–1820.
B.L. Holian, W.G. Hoover, B. Moran, and G.K. Straub, Shockwave Structure via Nonequilibrium Molecular Dynamics and Navier-Stokes Continuum Mechanics, Physical Review A 22 (1980), pp. 2798–2808.
The SPRINT computer is described by A.J. De Groot, S.R. Parker, and E.M. Johansson, in SVD and Signal Processing; Algorithms, Applications and Architectures, E.F. Deprettere, Editor ( North-Holland, Amsterdam, 1988 ).
W.C. Swope and H.C. Andersen, Million-Particle Molecular-Dynamics Study of Homogeneous Nucleation of Crystals in a Supercooled Atomic Liquid, Physical Review B 41 (1990), pp. 7042–7054.
W.G. Hoover, H.A. Posch, B.L. Holian, M.J. Gillan, M. Mareschal, and C. Massobrio, Dissipative Irreversibility from Nose’s Reversible Mechanics, Molecular Simulation 1 (1987), pp. 79–86.
B.L. Holian and D.J. Evans, Shear Viscosities away from the Melting Line: Comparison of Equilibrium and Nonequilibrium Molecular Dynamics, Journal of Chemical Physics 78 (1983), pp. 5147–5150.
The embedded-atom concept was originated by three Sandia scientists, Murray Daw, Mike Baskes, and Steve Foiles. See S.M. Foiles, M.I. Baskes, and M.S. Daw, Embedded Atom-Method Functions for the Face-Centered-Cubic Metals, Cu, Ag, Au, Ni, Pd, Pt, and Their Alloys, Physical Review B33 (1986), pp. 7982–7991.
B.L. Holian, A.F. Voter, N.J. Wagner, R.J. Ravelo, S.-P. Chen, W.G. Hoover, C.G. Hoover, J.E. Hammerberg, and T.D. Dontje, Effects of Pairwise versus Many–Body Forces on Plastic Flow, Physical Review A 43 (1990), pp. 2655–2661.
W.G. Hoover, A.J. De Groot, C.G. Hoover, I.F. Stowers, T. Kawai, B.L. Holian, T. Boku, S. Ihara, and J. Belak, Large-Scale Elastic-Plastic Indentation Simulations via Nonequilibrium Molecular Dynamics, Physical Review A 42 (1990), pp. 5844–5853.
J.G. Nagtegaal, D.M. Parks, and J.R. Rice, On Numerically Accurate Finite-Element Solutions in the Fully Plastic Range, Computer Methods in Applied Mechanics and Engineering 4 (1974), pp. 153–177.
H.A. Posch, W.G. Hoover, and B. L. Holian, Time-Reversible Molecular Motion and Macroscopic Irreversibility, Berichte der Bunsen-Gesellschaft fuer Physikalische Chemie 94 (1990), pp. 250–256.
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Hoover, W.G. (1993). Nonequilibrium Molecular Dynamics. In: Dunn, J.E., Fosdick, R., Slemrod, M. (eds) Shock Induced Transitions and Phase Structures in General Media. The IMA Volumes in Mathematics and its Applications, vol 52. Springer, New York, NY. https://doi.org/10.1007/978-1-4613-8348-2_8
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DOI: https://doi.org/10.1007/978-1-4613-8348-2_8
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