Gary S. Grest

Thrust Leader, Center for Integrated Nanotechnologies
Theory and Simulation of Nanoscale Phenomena

Phone: 505-844-3261
Fax: 505-844-5470

Surface & Interface Sciences Department
Sandia National Laboratory
Albuquerque, NM 87185-1303


publications button research button cv button

Education and Training

Undergraduate: Louisiana State University, Physics, B.S., 1971
Graduate: Louisiana State University, Physics, M.S., 1973; Physics, Ph.D. 1974


Gary’s primary research interests are in computational materials science with emphasis on complex fluids, polymers, self-assembled monolayers, and nanoparticles. Current research activities are focused on nanoparticle suspension rheology and self-assembly, responsive polymer nanocomposites, and interdiffusion of entangled polymers.  Gary's primary CINT activities include modeling nanoparticle assembly, mechanical strength of self-healing polymer films and conjugated polymer nanodots.

Selected Publications:

  • Effective Interactions between Grafted Nanoparticles in a Polymer Matrix, D. Meng, S. K. Kumar, J. M. D. Lane and G. S. Grest,  Soft Matter 8, 5002 (2012).
  • Universal Viscosity Behavior of Polymer Nanocomposites, J. T. Kalathi, S. K. Kumar, and G. S. Grest, Phys. Rev. Lett. 109, 198301 (2012).
  • Fully Atomistic Simulations of the Response of Silica Nanoparticle Coatings to Alkane Solvents, B. L. Peters, J. M. D. Lane, A. E. Ismail, and G. S. Grest, Langmuir 28, 17443 (2012).
  • Molecular Dynamics Simulations of Evaporation-Induced Nanoparticle Assembly, S. Cheng and G. S. Grest, J. Chem. Phys. 138, 064701 (2013).
  • Molecular Dynamics Simulations of Polymer Welding: Strength from Interfacial Entanglements, T. Ge, F. Pierce, D. Perahia, G. S. Grest, and M. O. Robbins, Phys. Rev. Lett. 110, 098301 (2013).
  • Simulating the Miscibility of Nanoparticles and Polymer Melts, D. Meng, S. K. Kumar, S.
    Cheng and G. S. Grest, Soft Matter 9, 5417 (2013).
  • Poly-Dots: Soft Conjugated Polymeric Nanoparticles, S. Maskey, N. C. Osti, D. Perahia, and
    G. S. Grest, ACS Macro Lett. 2, 700 (2013)

Selected User Projects

  • Ligand conformation in self-assembled nanoparticle arrays, Xiao-Min Lin, Argonne National Laboratories and Heinrich Jaeger, University of Chicago
  • Mechanical Strength of Self-Healing and Welded Polymer Films, Mark O. Robbins, John Hopkins University
  • Polymer Dots, Optically Active Nanoparticles Formed by Conjugated Polymers: A Molecular Dynamics Simulation Study, Dvora Perahia, Clemson University