UMass Amherst

Phillip R. Westmoreland

Professor, Dept. of Chemical Engineering
157A Goessmann, University of Massachusetts
Amherst, MA 01003-9292
(413) 545-1750
westm@ecs.umass.edu
http://www.ecs.umass.edu/index.pl?id=4563

Applied Molecular and Materials Modeling

Our nanotechnology research focuses on atomistic modeling of nanoparticle reaction kinetics. With colleagues at NIST and the FAA, we have developed a modeling method "Reactive Molecular Dynamics." The key is Bond-Order-based methods for making and breaking bonds, accelerating the speed of these calculations sufficiently to allow large domains. We also use computational quantum chemistry to obtain the needed forcefield modifications. This method is particularly suited to capture the physical and chemical behaviors of nanoparticle-sized domains of polymers.

Research Interest Potential Application
Applying Reactive Molecular Dynamics to polymer pyrolysis Nanoparticle stability
Applying Reactive Molecular Dynamics to nanoparticle growth Nanotube growth

Honors and Awards

  • William H. Corcoran Award, American Society for Engineering Education, 2002
  • Materials Science Academic Award, MSI, 2001
  • Discovery Magazine Awards, Top Ten Semifinalist for Technological Innovation, 2000
  • AIChE Public Relations Award, 1997
  • Outstanding Junior Faculty Award, College of Engineering, 1992
  • BCR / R. A. Glenn Award for Best Paper, ACS Fuel Chemistry Division, 1992
  • NATE Award, Central New England Section AIChE Tribute to Excellence, 1991
  • Presidential Young Investigator Award, National Science Foundation, 1990
  • General Electric Outstanding Teaching Award, College of Engineering, 1990

Publications

  1. M.R. Nyden, S.I. Stoliarov, P.R. Westmoreland, Z.X. Guo, and C. Jee. “Applications of Reactive Molecular Dynamics to the Study of the Thermal Decomposition of Polymers and Nanoscale Structures,” Materials Science and Engineering A 365, 114-121 (2004).
  2. S. I. Stoliarov and P. R. Westmoreland. “Mechanism of the Thermal Decomposition of Bisphenol C Polycarbonate: Nature of Its Fire Resistance,” Polymer 44, 5469–5475 (2003).
  3. H. Zhang, R. J. Farris, and P. R. Westmoreland. “Low Flammability and Thermal Decomposition Behavior of Poly(3,3´-dihydroxybiphenylisophthalamide) and Its Derivatives,” Macromolecules 36:11, 3944 -3954 (2003).
  4. S.I. Stoliarov, P.R. Westmoreland, M.R. Nyden, and G.P. Forney, “A reactive molecular dynamics model of thermal decomposition in polymers: I. Poly(methyl methacrylate),” Polymer 44, 883-894 (2003).
  5. P.R. Westmoreland, T. Inguilizian, and K. Rotem, "Flammability Kinetics from TGA/DSC/GCMS, Microcalorimetry and Computational Quantum Chemistry," Thermochemica Acta 367-368, No. 1-2, 401-405 (2001).