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<HTML>
<CENTER><A HREF = "main.html">Return to Steve Plimpton's home page</A>
</CENTER>
<HR>
<H3>Molecular Dynamics - Simulations
</H3>
<P>The next sections list papers describing various MD simulations I've
collaborated on for different kinds of materials: granular systems,
coarse-grained modesl, polymers, metals, glasses, polyelectrolytes,
silicon, and liquid crystals.
</P>
<P><A HREF = "md.html">This page</A> gives a brief description of what molecular
dynamics is about, and my work in developing parallel algorithms and
codes for doing MD.
</P>
<P>Parallel MD codes I've written and distribute freely are available
from <A HREF = "download.html">this page</A>. Simulation work of others using these
codes is listed on the <A HREF = "https://www.lammps.org/papers.html">Publications
page</A> of the <A HREF = "https://www.lammps.org">LAMMPS
website</A>, along with
<A HREF = "https://www.lammps.org/pictures.html">pictures</A> and
<A HREF = "https://www.lammps.org/movies.html">movies</A>.
</P>
<HR>
<HR>
<H4>Granular systems
</H4>
<P><B>Discrete element simulations of stress distributions in silos:
Crossover from two to three dimensions</B>, J. W. Landry, G. S. Grest,
S. J. Plimpton, Powder Technology, 139, 233-239
(2004). (<A HREF = "abstracts/pt04.html">abstract</A>)
</P>
<P><B>Confined granular packings: Structure, stress, and forces</B>,
G. S. Grest, J. W. Landry, S. J. Plimpton, L. E. Silbert, Phys Rev E,
67, 041303 (2003). (<A HREF = "abstracts/pre03.html">abstract</A>)
</P>
<P><B>Boundary effects and self-organization in dense granular flows</B>,
L. E. Silbert, G. S. Grest, S. J. Plimpton, D. Levine, Physics of
Fluids, 14, 2637-2646 (2002). (<A HREF = "abstracts/pf02.html">abstract</A>)
</P>
<P><B>Granular flow down an inclined plane: Bagnold scaling and rheology</B>,
L. E. Silbert, D. Ertas, G. S. Grest, T. C. Halsey, D. Levine,
S. J. Plimpton, Phys Rev E, 64, 051302
(2001). (<A HREF = "abstracts/pre01a.html">abstract</A>)
</P>
<HR>
<H4>Coarse-grained models
</H4>
<P><B>Accelerating dissipative particle dynamics simulations for soft
matter systems</B>, T. Nguyen and S. J. Plimpton, Computational Materials
Science, 100, 173-180 (2015). (<A HREF = "abstracts/cms15.html">abstract</A>)
</P>
<P><B>Particle dynamics modeling methods for colloid suspensions</B>,
D. S. Bolintineanu, G. S. Grest, J. B. Lechman, F. Pierce,
S. J. Plimpton, and P. R. Schunk, Computational Particle Mechanics, 1,
321-356 (2014). (<A HREF = "abstracts/cpm14.html">abstract</A>)
</P>
<P><B>No-slip boundary conditions and forced flow in multiparticle
collision dynamics</B>, D. S. Bolintineanu, J. B. Lechman,
S. J. Plimpton, and G. S. Grest, Phys Rev E, 86, 066703 (2012).
(<A HREF = "abstracts/pre12.html">abstract</A>)
</P>
<P><B>Evaporation of Lennard-Jones Fluids</B>, S Cheng, J. B. Lechman,
S. J. Plimpton, G. S. Grest, J Chem Phys, 134, 224704 (2011).
(<A HREF = "abstracts/jcp11.html">abstract</A>)
</P>
<P><B>Mesoscale Hydrodynamics via Stochastic Rotation Dynamics: Comparison
with Lennard-Jones Fluid</B>, M. K. Petersen, J. B. Lechman,
S. J. Plimpton, G. S. Grest, P. J. in't Veld, P. R. Schunk, J Chem
Phys, 132, 174106 (2010). (<A HREF = "abstracts/jcp10.html">abstract</A>)
</P>
<HR>
<H4>Polymers
</H4>
<P><B>1D-to-3D transition of phonon heat conduction in polyethylene using
molecular dynamics simulations</B>, A. Henry, G. Chen, S. J. Plimpton,
A. Thompson, Phys Rev B, 82, 144308 (2010).
(<A HREF = "abstracts/prb10.html">abstract</A>)
</P>
<P><B>Effect of end-tethered polymers on surface adhesion of glassy
polymers</B>, S. W. Sides, G. S. Grest, M. J. Stevens, S. J. Plimpton,
Journal of Polymer Science, Part B (Polymer Physics), 42, 199-208
(2004). (<A HREF = "abstracts/jps04.html">abstract</A>)
</P>
<P><B>Equilibration of long chain polymer melts in computer simulations</B>,
R. Auhl, R. Everaers, G. S. Grest, K. Kremer, S. J. Plimpton, J Chem
Phys, 119, 12718-12728 (2003). (<A HREF = "abstracts/jcp03.html">abstract</A>)
</P>
<P><B>The diffusion of simple penetrants in tangent site polymer melts</B>,
D. R. Rottach, P. A. Tillman, J. D. McCoy, S. J. Plimpton,
J. G. Curro, J Chem Phys, 111, 9822-9831
(1999). (<A HREF = "abstracts/jcp99.html">abstract</A>)
</P>
<P><B>The structure and thermodynamics of energetically and structurally
asymmetric polymer blends</B>, P. A. Tillman, D. R. Rottach, J. D. McCoy,
S. J. Plimpton, J. G. Curro, J Chem Phys, 109, 806-814
(1998). (<A HREF = "abstracts/jcp98.html">abstract</A>)
</P>
<P><B>The effect of attractions on the structure and thermodynamics of
model polymer blends</B>, P. A. Tillman, D. R. Rottach, J. D. McCoy,
S. J. Plimpton, J. G. Curro, J Chem Phys, 107, 4024-4032
(1997). (<A HREF = "abstracts/jcp97.html">abstract</A>)
</P>
<P><B>Molecular dynamics simulation of athermal polymer blends: Comparison
with integral-equation theory</B>, C. S. Stevenson, J. G. Curro,
J. D. McCoy, S. J. Plimpton, J Chem Phys, 103, 1208-1215
(1995). (<A HREF = "abstracts/jcp95a.html">abstract</A>)
</P>
<P><B>Molecular dynamics simulation of athermal polymer blends: Finite
system size considerations</B>, C. S. Stevenson, J. D. McCoy,
S. J. Plimpton, J. G. Curro, J Chem Phys, 103, 1200-1207
(1995). (<A HREF = "abstracts/jcp95b.html">abstract</A>)
</P>
<HR>
<H4>Metals
</H4>
<P><B>Computing the mobility of grain boundaries</B>, K. G. F. Janssens,
D. Olmsted, E.A. Holm, S. M. Foiles, S. J. Plimpton, and P. M. Derlet,
Nature Materials, 5, 124-127
(2006). (<A HREF = "abstracts/nature06.html">abstract</A>)
</P>
<P><B>Effect of Deformation Path Sequence on the Behavior of Nanoscale
Copper Bicrystal Interfaces</B>, D. E. Spearot, K. I. Jacob,
D. L. McDowell, S. J. Plimpton, J Engr Materials and Technology, 127,
374-382 (2005). (<A HREF = "abstracts/jemt05.html">abstract</A>)
</P>
<P><B>Torsion/simple shear of single crystal copper</B>, M. F. Horstemeyer,
T. J. Lim, W. Y. Lu,, D. A. Mosher, M. I. Baskes, V. C. Prantil,
S. J. Plimpton, J of Engineering Materials and Technology
(Transactions of the ASME), 124, 322-328
(2002). (<A HREF = "abstracts/jemt02.html">abstract</A>)
</P>
<P><B>Length scale and time scale effects on the plastic flow of FCC
metals</B>, M. F. Horstemeyer, M. I. Baskes, S. J. Plimpton, Acta
Materialia, 49, 4363-4374 (2001). (<A HREF = "abstracts/am01.html">abstract</A>)
</P>
<P><B>Computational nanoscale plasticity simulations using embedded atom
potentials</B>, M. F. Horstemeyer, M. I. Baskes, S. J. Plimpton,
Theoretical and Applied Fracture Mechanics, 37, 49-98
(2001). (<A HREF = "abstracts/tafm01.html">abstract</A>)
</P>
<P><B>Dislocation nucleation and defect structure during surface
indentation</B>, C. L. Kelchner, S. J. Plimpton, J. C. Hamilton, Phys Rev
B, 58, 11085-11088 (1998). (<A HREF = "abstracts/prb98.html">abstract</A>)
</P>
<P><B>Molecular-statics and molecular-dynamics study of diffusion along
001 tilt grain boundaries in Ag</B>, C. L. Liu and S. J. Plimpton, Phys
Rev B, 51, 4523-4528 (1995). (<A HREF = "abstracts/prb95a.html">abstract</A>)
</P>
<P><B>Molecular-dynamics simulations of grain-boundary diffusion in Al
using embedded-atom method potentials</B>, C. L. Liu and S. J. Plimpton,
J Materials Research, 10, 1589-1592
(1995). (<A HREF = "abstracts/jmr95.html">abstract</A>)
</P>
<P><B>Molecular Dynamics Simulations of Grain-Boundary Diffusion for
Varying Tilt Angle Geometries</B>, S. J. Plimpton, in Atomic Scale
Calulations of Structure in Materials, edited by M. S. Daw and
M. A. Schluter, MRS Proceedings 193, Pittsburgh, PA, 1990, p
333-336. (<A HREF = "abstracts/mrs90.html">abstract</A>)
</P>
<P><B>Effect of Interatomic Potential on Simulated Grain-Boundary and Bulk
Diffusion: A Molecular-Dynamics Study</B>, S. J. Plimpton and E. D. Wolf,
Phys Rev B, 41, 2712-2721 (1990). (<A HREF = "abstracts/prb90.html">abstract</A>)
</P>
<HR>
<H4>Glasses
</H4>
<P><B>Spatial correlations of mobility and immobility in a glass-forming
Lennard-Jones liquid</B>, C. Donati, S. C. Glotzer, P. H. Poole,
W. Kob, S. J. Plimpton, Phys Rev E, 60, 3107-3119
(1999). (<A HREF = "abstracts/pre99.html">abstract</A>)
</P>
<P><B>Stringlike cooperative motion in a supercooled liquid</B>, C. Donati,
J. F. Douglas, W. Kob, S. J. Plimpton, P. H. Poole, S. C. Glotzer,
Phys Rev Lett, 80, 2338-2341 (1998). (<A HREF = "abstracts/prl98.html">abstract</A>)
</P>
<P><B>Dynamical heterogeneities in a supercooled Lennard-Jones liquid</B>,
W. Kob, C. Donati, S. J. Plimpton, P. H. Poole, S. C. Glotzer, Phys
Rev Lett, 79, 2827- 2830 (1997). (<A HREF = "abstracts/prl97.html">abstract</A>)
</P>
<HR>
<H4>Polyelectrolytes
</H4>
<P><B>The effect of added salt on polyelectrolyte structure</B>, M. J. Stevens
and S. J. Plimpton, Eur Phys J B, 2, 341-345
(1998). (<A HREF = "abstracts/ep98.html">abstract</A>)
</P>
<HR>
<H4>Silicon
</H4>
<P><B>Molecular-Dynamics Simulations of Low-Energy (25-200 eV) Argon Ion
Interactions with Silicon Surfaces: Sputter Yields and Product
Formation Pathways</B>, N. A. Kubota, D. J. Economou, S. J. Plimpton, J
of Appl Phys, 83, 4055-4063 (1998). (<A HREF = "abstracts/jap98.html">abstract</A>)
</P>
<HR>
<H4>Liquid crystals
</H4>
<P><B>Liquid crystal nanodroplets in solution</B>, W. M. Brown,
M. K. Petersen, S. J. Plimpton, and G. S. Grest, J Chem Phys, 130,
044901 (2009). (<A HREF = "abstracts/jcp09.html">abstract</A>)
</P>
<P><B>Modeling a nematic liquid crystal</B>, S. S. Patnaik, S. J. Plimpton,
R. Pachter, W. W. Adams, Liquid Crystals, 19, 213-220
(1995). (<A HREF = "abstracts/lc95.html">abstract</A>)
</P>
</HTML>