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Molecular Dynamics - Simulations

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.

This page gives a brief description of what molecular dynamics is about, and my work in developing parallel algorithms and codes for doing MD.

Parallel MD codes I've written and distribute freely are available from this page. Simulation work of others using these codes is listed on the Publications page of the LAMMPS WWW Site, along with pictures and movies.



Granular systems

Discrete element simulations of stress distributions in silos: Crossover from two to three dimensions, J. W. Landry, G. S. Grest, S. J. Plimpton, Powder Technology, 139, 233-239 (2004). (abstract)

Confined granular packings: Structure, stress, and forces, G. S. Grest, J. W. Landry, S. J. Plimpton, L. E. Silbert, Phys Rev E, 67, 041303 (2003). (abstract)

Boundary effects and self-organization in dense granular flows, L. E. Silbert, G. S. Grest, S. J. Plimpton, D. Levine, Physics of Fluids, 14, 2637-2646 (2002). (abstract)

Granular flow down an inclined plane: Bagnold scaling and rheology, L. E. Silbert, D. Ertas, G. S. Grest, T. C. Halsey, D. Levine, S. J. Plimpton, Phys Rev E, 64, 051302 (2001). (abstract)


Coarse-grained models

No-slip boundary conditions and forced flow in multiparticle collision dynamics, D. S. Bolintineanu, J. B. Lechman, S. J. Plimpton, and G. S. Grest, Phys Rev E, 86, 066703 (2012). (abstract)

Evaporation of Lennard-Jones Fluids, S Cheng, J. B. Lechman, S. J. Plimpton, G. S. Grest, J Chem Phys, 134, 224704 (2011). (abstract)

Mesoscale Hydrodynamics via Stochastic Rotation Dynamics: Comparison with Lennard-Jones Fluid, 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). (abstract)


Polymers

1D-to-3D transition of phonon heat conduction in polyethylene using molecular dynamics simulations, A. Henry, G. Chen, S. J. Plimpton, A. Thompson, Phys Rev B, 82, 144308 (2010). (abstract)

Effect of end-tethered polymers on surface adhesion of glassy polymers, S. W. Sides, G. S. Grest, M. J. Stevens, S. J. Plimpton, Journal of Polymer Science, Part B (Polymer Physics), 42, 199-208 (2004). (abstract)

Equilibration of long chain polymer melts in computer simulations, R. Auhl, R. Everaers, G. S. Grest, K. Kremer, S. J. Plimpton, J Chem Phys, 119, 12718-12728 (2003). (abstract)

The diffusion of simple penetrants in tangent site polymer melts, D. R. Rottach, P. A. Tillman, J. D. McCoy, S. J. Plimpton, J. G. Curro, J Chem Phys, 111, 9822-9831 (1999). (abstract)

The structure and thermodynamics of energetically and structurally asymmetric polymer blends, P. A. Tillman, D. R. Rottach, J. D. McCoy, S. J. Plimpton, J. G. Curro, J Chem Phys, 109, 806-814 (1998). (abstract)

The effect of attractions on the structure and thermodynamics of model polymer blends, P. A. Tillman, D. R. Rottach, J. D. McCoy, S. J. Plimpton, J. G. Curro, J Chem Phys, 107, 4024-4032 (1997). (abstract)

Molecular dynamics simulation of athermal polymer blends: Comparison with integral-equation theory, C. S. Stevenson, J. G. Curro, J. D. McCoy, S. J. Plimpton, J Chem Phys, 103, 1208-1215 (1995). (abstract)

Molecular dynamics simulation of athermal polymer blends: Finite system size considerations, C. S. Stevenson, J. D. McCoy, S. J. Plimpton, J. G. Curro, J Chem Phys, 103, 1200-1207 (1995). (abstract)


Metals

Computing the mobility of grain boundaries, 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). (abstract)

Effect of Deformation Path Sequence on the Behavior of Nanoscale Copper Bicrystal Interfaces, D. E. Spearot, K. I. Jacob, D. L. McDowell, S. J. Plimpton, J Engr Materials and Technology, 127, 374-382 (2005). (abstract)

Torsion/simple shear of single crystal copper, 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). (abstract)

Length scale and time scale effects on the plastic flow of FCC metals, M. F. Horstemeyer, M. I. Baskes, S. J. Plimpton, Acta Materialia, 49, 4363-4374 (2001). (abstract)

Computational nanoscale plasticity simulations using embedded atom potentials, M. F. Horstemeyer, M. I. Baskes, S. J. Plimpton, Theoretical and Applied Fracture Mechanics, 37, 49-98 (2001). (abstract)

Dislocation nucleation and defect structure during surface indentation, C. L. Kelchner, S. J. Plimpton, J. C. Hamilton, Phys Rev B, 58, 11085-11088 (1998). (abstract)

Molecular-statics and molecular-dynamics study of diffusion along 001 tilt grain boundaries in Ag, C. L. Liu and S. J. Plimpton, Phys Rev B, 51, 4523-4528 (1995). (abstract)

Molecular-dynamics simulations of grain-boundary diffusion in Al using embedded-atom method potentials, C. L. Liu and S. J. Plimpton, J Materials Research, 10, 1589-1592 (1995). (abstract)

Molecular Dynamics Simulations of Grain-Boundary Diffusion for Varying Tilt Angle Geometries, 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. (abstract)

Effect of Interatomic Potential on Simulated Grain-Boundary and Bulk Diffusion: A Molecular-Dynamics Study, S. J. Plimpton and E. D. Wolf, Phys Rev B, 41, 2712-2721 (1990). (abstract)


Glasses

Spatial correlations of mobility and immobility in a glass-forming Lennard-Jones liquid, C. Donati, S. C. Glotzer, P. H. Poole, W. Kob, S. J. Plimpton, Phys Rev E, 60, 3107-3119 (1999). (abstract)

Stringlike cooperative motion in a supercooled liquid, C. Donati, J. F. Douglas, W. Kob, S. J. Plimpton, P. H. Poole, S. C. Glotzer, Phys Rev Lett, 80, 2338-2341 (1998). (abstract)

Dynamical heterogeneities in a supercooled Lennard-Jones liquid, W. Kob, C. Donati, S. J. Plimpton, P. H. Poole, S. C. Glotzer, Phys Rev Lett, 79, 2827- 2830 (1997). (abstract)


Polyelectrolytes

The effect of added salt on polyelectrolyte structure, M. J. Stevens and S. J. Plimpton, Eur Phys J B, 2, 341-345 (1998). (abstract)


Silicon

Molecular-Dynamics Simulations of Low-Energy (25-200 eV) Argon Ion Interactions with Silicon Surfaces: Sputter Yields and Product Formation Pathways, N. A. Kubota, D. J. Economou, S. J. Plimpton, J of Appl Phys, 83, 4055-4063 (1998). (abstract)


Liquid crystals

Liquid crystal nanodroplets in solution, W. M. Brown, M. K. Petersen, S. J. Plimpton, and G. S. Grest, J Chem Phys, 130, 044901 (2009). (abstract)

Modeling a nematic liquid crystal, S. S. Patnaik, S. J. Plimpton, R. Pachter, W. W. Adams, Liquid Crystals, 19, 213-220 (1995). (abstract)