Contact Information Email: Click to Mail Phone: (805) 893-6131 Fax: (805) 893-4731 Office Location: 3339 Engineering II Address: Mail Code 5080 Chemical Engineering Dept. University of California Santa Barbara, CA 93106-5080 USA

Web Pages Research Group Home Page

Course Pages ChE 120C Mass Transfer Codes

Education & Honors

BS: Chemical Engineering, University of Missouri - Columbia (1999); B.S. Mathematics, University of Missouri - Columbia (1999)

PhD: Chemical Engineering, University of California - Berkeley (2004)

Honors: NSF graduate fellowship (2000)

Research

The kinetics of nucleation, electron transfer, and catalytic reactions depend on the properties of short-lived and rarely-visited transition states that cannot be directly observed in experiments. We gain insight into the properties of transition states using molecular simulation and electronic structure theory. Examples include the effects of solution additives on nucleation rates for crystallization, the dominant electron transfer conduits in realistic fluctuating environments, and catalytic reaction mechanisms. When applications pose new challenges beyond the scope of available techniques, we develop theories and algorithms to address those challenges. In particular, we specialize in path sampling methods for free energies and reaction coordinate identification, metrics for reaction coordinate error, methods to obtain accurate rate constants, and multiscale simulation approaches.

Publications

"Extensions to the maximum likelihood approach for obtaining reaction coordinates", B. Peters, G. Beckham, and B.L. Trout, J. Chem. Phys. 127, 034109 (2007).

"Surface mediated nucleation in the polymorph transformation of terephthalic acid", G. Beckham, B. Peters, N. Variankaval, C. Starbuck, B. L. Trout, JACS 129, 4714 (2007).

"Using the histogram test to quantify reaction coordinate error", B. Peters, J. Chem. Phys. 125, 241101 (2006).

"Obtaining reaction coordinates by likelihood maximization", B. Peters, B.L. Trout, J. Chem. Phys. 125, 054108 (2006).

"Asparagine deamidation: pH dependent mechanism from density functional theory", B. Peters, B.L. Trout, Biochemistry, 45, 5384 (2006).

"New methods for computational chemistry in Q-Chem 3.0", J. Kong et al., Phys. Chem. Chem. Phys. 8, 1 (2006).

"Comprehensive DFT Study of nitrous oxide decomposition over FeZSM5", A. Heyden, B. Peters, A.T. Bell, F.J. Keil, J. Phys. Chem. B, 109, 1857 (2005).

"Rate constants from the reaction path Hamiltonian I: reactive flux for dynamically correct rates", B. Peters, A.T. Bell, A. Chakraborty, J. Chem. Phys. 121, 4453 (2004).

"Rate constants from the reaction path Hamiltonian II: non-separable semiclassical TST", B. Peters, A.T. Bell, A. Chakraborty, J. Chem. Phys. 121, 4461 (2004).

"A growing string method for locating transition states: comparison to NEB and string methods", B. Peters, A. Heyden, A.T. Bell, A. Chakraborty, J. Chem. Phys. 120, 7877 (2004).

"Biasing a transition state search to locate multiple reaction pathways", B. Peters, W.Z. Liang, A.T. Bell, A. Chakraborty, J. Chem. Phys. 118, 9533 (2003).

"Role of length scale on pressure increase and yield of poly(vinyl butyral)-barium titanate-platinum multilayer ceramic capacitors during binder burnout", L.C.K. Liau, B. Peters, D.S. Krueger, A. Gordon, D.S. Viswanath, S.J. Lombardo, J. Am. Ceramic Soc. 83, 2645 (2000).

"Optimization of multi-layer ceramic capacitor geometry for maximum yield during binder burnout", B. Peters, S.J. Lombardo, J. Materials Sci.-Materials in Elec. 12, 403 (2000).