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Faculty - Phillip Westmoreland

Phillip Westmoreland photo
bullet Professor
bullet Executive Director, NCSU Institute for Computational Science and Engineering

M.S. Chemical Engineering, Louisiana State University (1974)
Ph.D. Chemical Engineering, Massachusetts Institute of Technology (1986)
phil.westmoreland (@ncsu.edu)
919-515-7121 (phone)
919-515-3465 (fax)
Engineering Building I (EB1) - 2036 (office)
 
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Focus Areas
Molecular Modeling and Reaction Theory. Combustion Research. Biofuels.

Current Projects
We focus on understanding and using kinetics at a molecular scale, theoretically and experimentally.

Molecular Modeling and Reaction Theory
We are working to make computational quantum chemistry become a tool for analysis and design in chemical engineering. Ab initio wavefunction and density-functional theories are evolving rapidly as quantitative accuracy is sought. We exploit these developments to evaluate chemical equilibria, reaction rates, and product channels. Typically, we first identify reactants or products of interest. We search for structures that might satisfy the experimental constraints, initially applying a modest level of theory like Hartree-Fock or B3LYP/6-31G(d). Transition states are analyzed along their internal reaction coordinates, which confirms the reactants and products. Finally, we get accurate energies from high-level calculations like CBS-QB3. This information is necessary for us to predict high-pressure-limit rate constants. For gas-phase reactions, we also predict rate expressions with products and temperature and pressure dependences using quantum reaction theories such as Bimolecular Quantum-RRK, RRKM, and Master Equation theory. With Marc Nyden of NIST, we have developed a method called "Reactive Molecular Dynamics" that allows quantitative, atomistic simulation of the reactions.

Flame Chemistry
This research is driven both by the interesting chemistry and the practical need to avert unwanted environmental effects. Aromatics formation is of particular interest because polycyclic aromatics lead to soot and are themselves mildly carcinogenic. Likewise, kinetics of oxidation is needed to insure efficient fuel usage and effective incineration. This information is also relevant to chemical manufacturing, including catalytic oxidation. Molecular-beam mass spectrometry (MBMS) is a key tool for us, used to measure concentrations of free radicals and molecules in low-pressure flames. With these data, we have evaluated and developed elementary-reaction mechanisms of pyrolysis, oxidation, and growth. Rate constants are both measured in the experiments and predicted by quantum reaction theories, and concentrations are predicted from the full mechanisms by solving coupled transport equations. This work has revealed unusual pressure dependences and new reactions that are now supported by data. The results are being used at GE and United Technologies to design new gas turbines. A team of colleagues from our group, Cornell, Sandia National Laboratories, and the University of Bielefeld developed a first-of-its-kind flame MBMS system that uses synchrotron-generated vacuum-ultravolet photons for photoionization. With this instrument, located at the Advanced Light Source at Lawrence Berkeley National Laboratory (see a Quicktime movie), we have discovered new chemical species and chemistry, including the surprising presence of enols as potential pollutants that had not been detected before.

Biofuels from Lignocellulosic Biomass
Theory and experiment are both being used to understand the chemistry involved in thermal processing of woody biomass to make liquid biofuels. Theoretically, we are predicting reaction pathways and bond dissociation energies using ab initio and semi-empirical quantum chemistry calculations and our "Reactive Molecular Dynamics" method. We also study biomass decomposition experimentally using a technique that combines flash pyrolysis or TGA/DSC with GC-MS. Using these approaches, we are discovering the elementary reactions of biomass pyrolysis, which will allow feed-flexible design of new processing reactors.

Hypergolic Rocket Fuels
Rocket thrusters use rapid combination of hypergolic fuels like monomethylhydrazine (MMH) with strong oxidizers like red fuming nitric acid (IRFNA), achieving thrust without imposed ignition. We are part of a Multi-University Research Initiative (MURI) to develop and understand new, safer hypergolic fuels and oxidizers handled in gelled forms. Our part of the activity is to lead the development of reaction mechanism for the gas phase, gas-gel interface, and gel-gel droplet mixing.


Honors & Awards
bullet 2015 Leverhulme Trust Visiting Professor at Imperial College of Science and Technology in London
bullet 2015 Professeur Invité at the École Nationale Supérieure des Industries Chimiques (ENSIC), University of Lorraine
bullet 2013 President, American Institute of Chemical Engineers
bullet 2009 Director's Award for Collaborative Integration, National Science Foundation (shared)
bullet 2008 Gary Leach Award, AIChE (to the Centennial Celebration Committee)
bullet 2007 George R. Lappin Award, American Institute of Chemical Engineers
bullet 2006 Outstanding Senior Faculty Award, UMass Amherst College of Engineering
bullet 2005 Fellow, American Institute of Chemical Engineers
bullet 2005 David A. Shirley Award for Outstanding Scientific Achievement, Lawrence Berkeley National Lab
bullet 2005 Who's Who among America's Teachers
bullet 2002 William H. Corcoran Award, American Society for Engineering Education
bullet 2001 Materials Science Academic Award, MSI
bullet 2000 Discovery Magazine Awards, Top Ten Semifinalist for Technological Innovation
bullet 1996 Magellan 3-Star Web Site Author Award
bullet 1992 Outstanding Junior Faculty Award, UMass Amherst College of Engineering
bullet 1992 BCR / R. A. Glenn Award for Best Paper, A.C.S. Fuel Chemistry Division
bullet 1991 NATE Award (Central New England Section AIChE Tribute to Excellence)
bullet 1990-1995 Presidential Young Investigator Award, National Science Foundation
bullet 1990 General Electric Outstanding Teaching Award, UMass Amherst College of Engineering
bullet 1977 National Public Relations Award, American Institute of Chemical Engineers