A Second Four-year Dose of Dishonest, Greedy, Cowardly, Lying,
Affirmative-Action and Apparently Racist Presidency is underway, Leading from Behind. Interesting Times
indeed! We wish our Republic Good Luck! Fortunately the 2014 electorate saw the Light! Carol and I have
just finished "Simulation and Control of Chaotic Nonequilbrium Systems" which World Scientific should be
publishing in 2015. In 2015 we will bring the references and reprints on this site up-to-date. In the
meantime we have endeavored to keep copies of our recent work on the Los Alamos arXiv.
*
*

THE 2014 IAN SNOOK PRIZE IS $500--ENTRIES DUE BY YEAR'S END ! PLEASE CLICK FOR ENTRY DETAILS

to see the Computational Methods in Science and Technology article for details click here.

Rationale for this Web Page

*Books:*
*
"Molecular Dynamics" (Volume 258 in the Springer-Verlag series, Lecture
Notes in Physics, published in 1986, and evidently out of print in 2007.
I found one copy for sale at $121.17 on Amazon.com in May 2007 and
decided to scan the book to make it available for interested readers.)
**
"Computational Statistical Mechanics"
(A comprehensive treatment of
equilibrium and nonequilibrium methods and applications, published by
Elsevier in 1991 as Volume 11 of the Studies in Modern Thermodynamics
Series). The .pdf file here was provided through the courtesy of the
Lawrence Livermore National Laboratory.**
"Time Reversibility, Computer Simulation, and Chaos" (1999, 2001)
(An up-to-date
description reconciling the irreversible nature of real life with the
time-reversible descriptions of nonequilibrium molecular dynamics,
published by World Scientific as Volume 13 of the Advanced Series in
Nonlinear Dynamics, 1999, reprinted with minor corrections in 2001).
"Time Reversibility, Computer Simulation, Algorithms, Chaos" (2012)
(A revised and expanded up-to-date version of World Scientific's
Volume 13 above).
"Smooth Particle
Applied Mechanics---The State of the Art" (Thorough
description of the use of mesoscopic/macroscopic particles to simulate
the properties of bulk matter, published
by World Scientific as Volume 25 of the Advanced Series in Nonlinear
Dynamics, 2006). There is a free 107 megabyte
draft copy available.
Koichiro Shida [currently at Tokyo City University] kindly translated all four of these books into
Japanese, culminating with publication of the
SPAM book just in time for Christmas of 2008. The second printing was
finished in time for Christmas 2009.
*

*Reviews:*
*
"Links Between Microscopic and Macroscopic Fluid Mechanics" (with Carol
Hoover---this paper was rejected by the American Journal of Physics) [Molecular
Physics 101, 1559 (2003)]**
"Mécanique de Nonéquilibre à la Californienne" [Physica
A 240, 1 (1997)]**
"Nonequilibrium Molecular Dynamics; the first 25 years" [Physica A 194,
450 (1993)]*

*Conference Proceedings
Contributions and Older Papers with Some Historical or Word-processing
Interest:*
*
"Adiabatic Hamiltonian Deformation, Linear Response Theory, and
Nonequilibrium Molecular Dynamics" (presented at Sitges, Spain at a
1980 conference in memory of Mel Green -- typed on an IBM Selectric! A
Kewpie Doll drawing accompanying the manuscript was removed by the Editors.)
[Springer-Verlag Lecture Notes in Physics 132]**
"Atomistic Computer Simulations" (presented at Boulder, Colorado at
Howard Hanley's seminal 1982 conference on Nonlinear Fluid Phenomena --
Looks a bit like teX.)
[Physica 118A, 111 (1983)]**
"Nonequilibrium Molecular Dynamics at Livermore and Los Alamos"
(presented at Alghero, Sardinia at a
1991 conference celebrating Berni Alder's 65th birthday -- Microscoft Word.
The Kewpie Doll Poster from the 1980 Edmonton IUPAP meeting appears here.)
[NATO Advanced Science Institutes in Physics, 292B]**
"Computer Simulation of Nonequilibrium Processes"
(presented at Monterey, California at the
[1987 Shockwaves in Condensed Matter conference] -- B. Moran, B. L. Holian,
H. A. Posch, and S. Bestiale
are cited as coauthors -- prepared with an IBM Selectric). Two rejection
letters from 21 April 1987 are also included. The
[first]
is from George Bas-Bas at Physical Review Letters
(regarding "Second-Law Irreversibility of Reversible Mechanical Systems",
which was submitted again on 4 May 1987 and published in
[Physical Review
Letters 59, 10-13 (1987)] as "Resolution of Loschmidt's Paradox: the Origin
of Irreversible Behavior in Reversible Atomistic Dynamics". The latter
work is exactly the same as the rejected paper but with the authors'
names permuted and the title changed. The
[second rejection letter](in his
own hand) is from Joel Lebowitz at the Journal of Statistical Physics,
regarding the paper "Reversible Mechanics and Time's Arrow", written for a
volume he collated honoring Ilya Prigogine. This latter paper was next
sent to Physical
Review A, also on 4 May 1987, and was published in the 1 January 1988 issue
of
[Physical Review A 37, 252-257]. These papers illustrate some of the
difficulties in publishing novel work.
*

*Preprints:*
*
"Local Gram-Schmidt and Covariant Lyapunov Vectors and Exponents for
Three Harmonic Oscillator Problems" (For our updated
book on Time Reversibility, Computer Simulation, and Chaos)
A loose translation of some of the covariant literature; with Carol Hoover.
This paper was submitted and accepted on 23 June with the help of Stefano
Ruffo, appearing electronically in Communications in Nonlinear
Science and Numerical Simulation on 25 June 2011 and in printed form in
volume 17, pages 1043-1054 in February 2012. This rapid publication
is a welcome preview of the internet future.
**
"Free Energy Changes, Fluctuations, and Path Probabilities" (For use in our updated
book on Time Reversibility)
Fluctuation Theorems and Path Probabilities; with Carol Hoover.
**
"Maxwell and Cattaneo's Time-Delay Ideas Applied to Shockwaves and the
Rayleigh-Bénard Problem" (Originally intended for
Physics Letters A)
Stability of shockwaves and convective rolls with Maxwell's (as opposed
to Cattaneo's) time delay; with Francisco Uribe and Carol Hoover.
**
"Three Lectures: NEMD, SPAM, and Shockwaves" (For presentation at
La Herradura, Spain,in September 2010)
Reviews of nonequilibrium molecular dynamics and smooth particle applied
mechanics along with new results on modeling dense-fluid shockwaves and
analyzing dynamical instabilities within the waves with local Lyapunov
exponents and phase-space growth rates.
**
"Flexible Macroscopic Models for Dense-Fluid Shockwaves: Partitioning
Heat and Work; Delaying Stress and Heat Flux; Two-Temperature Thermal
Relaxation" (For presentation at
the 2010 Conference: Advanced Problem in Mechanics, sponsored by the
Russian Academy of Science, and delivered at Saint Petersburg in July)
Within shockwaves the model described here partitions heat and work
separately between the longitudinal and transverse directions of the flow.
**
"Time-Reversal Symmetry and Covariant Lyapunov Vectors for Simple Particle
Models in and out of Equilibrium" (Physical Review E 82,
046218 (2010))
Comparison (mostly by Bosetti, Posch, and Dellago) of Gram-Schmidt and
Covariant Lyapunov Exponents with Local Bounds, emphasising the fractal
nature of such analyses. The physical significance of the covariant
exponents and vectors is not particularly clear and needs more work.
*

*Memorial Lecture:*
*
"Nosé-Hoover Nonequilibrium Dynamics and Statistical Mechanics." [41
Vugraphs (19 megabytes!)
for the Symposium on Progress and Future Prospects in Molecular Dynamics
Simulation in Memory of Professor Shuichi Nosé (Yokohama, 6-8 June 2006)]
(8 June 2006)**
*

*2014 Lectures:*
*
" 'What is Liquid?' from the Perspective of Simulations" [25 Vugraphs (5 megabytes)
for the 80th Birthday Symposium of Doug Henderson at BYU-Provo]
(16 August 2014)**
"1984+30, The Legacy of Shuichi Nosé's Work" [29 Vugraphs (11 megabytes)
for the 30th Anniversary Symposium at Keio University's Mita Campus (Tokyo)]
(10-11 November 2014)**
"Finite Precision, Periodic Orbits, Boltzmann's Constant, Nonequilibrium Entropy" [Poster: (16 Vugraphs, 7 megabytes)
for the 30th Anniversary Symposium]
(Tokyo Poster)**
"Time Reversibility and Ergodicity - Snook Prize Topics for 2014" [18 Vugraphs (15 megabytes)
for the Ian Snook Conference on Chemical Physics (Royal Melbourne Institute of Technology)]
(4-5 December 2014)**
*

*2012 Lectures:*
*
"Microscopic Reversibility versus Macroscopic Irreversibility" [36 Vugraphs (23 megabytes)
for Saint Petersburg, Russia.]
(Bill's Talk, 3 July 2012)**
"Microscopic and Macroscopic Rayleigh-Bénard Flows : Continuum and Particle Simulations,
Fluctuations, Time Reversibility, Uniqueness, and Lyapunov Instability" [48 Vugraphs (10 megabytes)
for Saint Petersburg, Russia.]
(Carol's Talk, 3 July 2012)**
*

*2010 Lectures:*
*
"Two-Temperature Time-Delayed Dense-Fluid Shockwaves with Molecular Dynamics
and Continuum Mechanics" [35 Vugraphs (3 megabytes)
for Saint Petersburg, Russia and La Herradura, Spain.]
( 1 July 2010)**
"Smooth Particle Applied Mechanics: The Method, with Three Example
Problems" [20 Vugraphs (4 megabytes)
for Saint Petersburg, Russia.]
( 5 July 2010)**
"Nonequilibrium Molecular Dynamics" [37 Vugraphs (5 megabytes)
for La Herradura, Spain.]
( 15 September 2010)**
*

*2009 Lectures:*
*
"Shockwaves with Molecular Dynamics" [35 Vugraphs (29 megabytes!) for Warwick.]
(May 2009)**
"Squares, Cubes, Disks, Spheres" [36 Vugraphs (15 megabytes) for Manchester.]
(Spring 2009)**
*

*2007 Lectures:*
*
"Hamiltonian Thermostats for Nonequilibrium Molecular Dynamics Simulations." [52
Vugraphs (29 megabytes!)
for Mexico, Wien, Gdansk, and Melbourne.]
(January 2007)**
"SPAM (Smooth Particle Applied Mechanics)." [39
Vugraphs (15 megabytes)
for Mexico City Workshop organized by Paco Uribe.]
(Workshop 2007)**
"Computational Physics with Particles." [26
Vugraphs (19 megabytes)
for September Meeting on the Hel Peninsula, Poland, and similar to a talk
delivered in Melbourne at the November MM2007 meeting.]
(Gdansk Talk 2007)**
"Nonequilibrium Statistical Mechanics--The Facts and Fundamentals." [37
Vugraphs (26 megabytes)
for a November seminar at Swinburne University (Melbourne, hosted by
Billy Todd).]
(Swinburne Talk 2007)**
*

*Some Publications, from
2000-2010:*
*
"Shockwaves and Local Hydrodynamics; Failure of the Navier-Stokes Equations"
[in New Trends in Statistical Physics, Festschrift in Honor of Leopoldo
García-Colín's 80th Birthday, Alfredo Macias and Leonardo Dagdug, Editors
(World Scientific, Singapore, 2010)] (Festschrift Paper)
pointing out a shortcoming of Navier-Stokes Hydrodynamics.
**
"Well-Posed Two-Temperature Constitutive Equations for Stable Dense Fluid
Shockwaves using Molecular Dynamics and Generalizations of
Navier-Stokes-Fourier
Continuum Mechanics"
[For Presentation at Saint Petersburg in 2010] [Physical Review E 81,
046302 (2010)]
**
"50 Years of Computer Simulation --- a Personal View"
[Ensemble 12, 17-29 (2010), in Japanese, translated by Masaharu Isobe
with the assistance of our Ruby Valley neighbor, Adam Neff ] (English Version)
or (Japanese translation).
**
"Single-Speed Molecular Dynamics of Hard Parallel Squares and Cubes"
[with Carol Hoover and Marcus Bannerman] (Single-Speed)
a study of dynamics and phase transitions for hard parallel squares and cubes;
Journal of Statistical Physics, electronic version, 21 July 2009.
**
"Tensor Temperature and Shockwave Stability in a Strong Two-Dimensional
Shockwave"
[with Carol Hoover] (Shock Stability)
a study of density, temperature, and overall stability of planar shockwaves
in two dimensions; Physical Review E 80, 011128 (July, 2009).
**
"Nonlinear Stresses and Temperatures in Transient Adiabatic and Shear
Flows via Nonequilibrium Molecular Dynamics -- Three Definitions of
Temperature." [with Carol Hoover, a followup of Physical Review E 78,
046701 (2008), appearing as Physical Review E 79, 046705 (2009)] (Three Temperatures)
exploring
the differences between adiabatic and isoenergetic shear flows which also
demonstrates that configurational temperature contains spurious
rotational contributions.
**
"Microscopic and Macroscopic Stress with Gravitational and Rotational Forces"
[with Carol Hoover and Jim Lutsko] (Zhou)
a pedagogical study of Zhou's work on the Irving-Kirkwood stress tensor;
Physical Review E 79, 036709 (2009).
**
"Simulation of Two- and Three-Dimensional Dense-Fluid Shear Viscosities via
Nonequilibrium Molecular Dynamics. Comparison of Time-and-Space-Averaged
Stresses from Homogeneous Doll's and Sllod Shear Algorithms with those from
Boundary-Driven Shear." [Physical Review E 78, 046701 (2008).]
(Shear Flow Comparison)**
"Nonequilibrium Temperature and Thermometry in Heat-Conducting Phi-4 Models"
[Physical Review E 77, 041104 (2008).]
(Kinetic and Configurational
Thermostats far from Equilibrium 2008)**
"Computational Physics with Particles" [American Journal of Physics 76,
481-492 (2008).]
(Gdansk ms 2007)**
"Computational Physics with Particles---Nonequilibrium Molecular Dynamics
and Smooth Particle Applied Mechanics" [this shortened version of our review
appears in Computational Methods in Science and Technology 13, 83-93 (2007).]
(Gdansk Proceedings
2007)**
"50 Joint Explorations, 1985-2007." [with Carol Hoover; this informal review
of our joint work with Harald Posch is archived with the Schroedinger Institute
in Vienna as Preprint 1898.]
(Wien 2007)**
"Nosé-Hoover Nonequilibrium Dynamics and Statistical Mechanics." [written
for the Symposium on Progress and Future Prospects in Molecular Dynamics
Simulation in Memory of Professor Shuichi Nosé (Yokohama, 6-8 June
2006); Molecular Simulation 33, 13-19 (2007).]
(Spring 2006)**
"Phase-Space Growth Rates, Local Lyapunov Spectra, and Symmetry Breaking
for Time-Reversible Dissipative Oscillators." [with Carol Hoover and Florian
Grond; Communications in Nonlinear Science and Numerical
Simulation 13, 1180-1193 (2008)].
(Fall 2006)**
"Hamiltonian Dynamics of Thermostated Systems: Two-Temperature
Heat-Conducting phi-4 Chains." [with Carol Hoover; honoring the 65th Birthday
of Harald Posch (Wien); Journal of Chemical Physics 126, 164113 (2007);
the Figures which illustrate this preprint can
also be found as slides 41, 43, 44, and 46 in the first
"January 2007" Lecture below].
(Spring 2007)**
"Nosé Shuichi, 17 June 1951 --- 17 August 2005, In Memorium."
[ Butsuri 60, 819 (2005)]
(Shuichi)**
"Smooth-Particle Phase Stability with Density and Density-Gradient
Potentials." (with C. G. Hoover) [ Physical Review E 73, 016702
(2005)]
(Summer 2005)**
"Searching for Auxetics with DYNA3D and ParaDyn." (with C. G. Hoover)
[Physica Status Solidi (b) 242, 585-594 (2005)]
(October
2004)**
"Nonequilibrium Molecular Dynamics: Reversible Irreversibility from Symmetry
Breaking, Thermostats, Entropy Production, and Fractals." [Proceedings of the
Segunda Reunión Mexicana sobre Física Matemática y
Física Experimental, AIP Conference Proceedings 757, 16-28 (2005)]
(September
2004)**
"The Second Law of Thermodynamics and MultiFractal Distribution Functions:
Bin Counting, Pair Correlations, and the [definite failure of the]
Kaplan-Yorke Conjecture" (with C. G.Hoover, H. A. Posch, and J. A. Codelli;
after four inconclusive months at Physica D this paper was rescued by
Stefano Ruffo) [Communications in Nonlinear Science and Numerical Simulation, edited by
Chen, Li, Luo, and Ruffo]. It became available online 7 April 2005 and
eventually appeared in volume 12, pages 214-231 in this Journal (which offers a "rapid
exchange of ideas and techniques") sometime in 2007 (about
two and a half years after its writing).
(August
2004)**
"Nonequilibrium Molecular Dynamics" (with C. G. Hoover)[Condensed Matter Physics 8,
247-260(2005)], from the Festschrift celebrating Doug
Henderson's 70th-Birthday Symposium at Brigham Young University]
(July
2004)**
"Smooth Particle Applied Mechanics: Conservation of Angular Momentum with
Tensile Stability and Velocity Averaging" (with Carol Hoover and Elizabeth
Merritt) [Physical Review E 69, 016702 (2004)]**
"Smooth-Particle Boundary Conditions" (with Oyeon Kum) [Physical Review
E, 68, 017701 (2003)]**
"Large-System Phase-Space Dimensionality Loss in Stationary Heat Flows"
(with Harald Posch) [Physica D 187, 281 (2004)]**
"Remarks on NonHamiltonian Statistical Mechanics: Lyapunov Exponents and
Phase-Space Dimensionality Loss" (with Harald Posch, Ken Aoki, and Dimitri
Kusnezov) [Europhysics
Letters 60, 337 (2002)]**
"Time-Reversible Deterministic Thermostats" (with Ken Aoki, Carol Hoover,
and Stephanie de Groot) [Physica D 187, 253 (2004)] (Dresden
2004)**
"Time Reversibility, Computer Simulation, and Chaos" [World Scientific,
Singapore (1999 and 2001)]**
"Smooth-Particle Simulations Boundary Conditions" (with Carol Hoover) [Computing
in Science and Engineering 3(2), 78 (2001)]**
"Liouville's Theorems, Gibbs' Entropy, and Multifractal Distributions for
Nonequilibrium Steady States" [Journal
of Chemical Physics 109, 4164 (1998)]**
"Dynamical Instabilities, Manifolds, and Local Lyapunov Spectra Far From
Equilibrium" (with Carol Hoover and Harald Posch) [Computational Methods
in Science and Technology (Poznan, Poland) 7, 55
(2001)]**
"Finite-Precision Stationary States at and away from Equilibrium" (with
Christoph Dellago) [Physical
Review E 62, 6275 (2000)]**
*

*
Oldies, but Goodies, arranged by Topic:*
*
*

*
Chronological Publications, arranged by Decades:*
*
[
The 1960s
]; [
The 1970s
]; [
The 1980s
]; [
The 1990s
]; [
The 2000s ].*