个人简介

BS: Chemical Engineering, University of Missouri - Columbia (1999) BS: Mathematics, University of Missouri - Columbia (1999) PhD: Chemical Engineering, University of California - Berkeley (2004)

研究领域

Solute precipitate nucleation and polymorph selection Single atom catalysts on amorphous supports Simulation methods for mechanistic hypothesis testing

The kinetics of nucleation, electron transfer, and catalytic reactions depend on the properties of short-lived and infrequently-visited transition states that usually cannot be observed in experiments. We gain insight into the properties of transition states by using special “rare events” methods from molecular simulation and quantum chemistry. Our applications focus on the kinetics of crystal nucleation and growth, on catalysis by amorphous materials, and on reactions in polar solvents and other complex environments. In each of these areas, our group develops state-of-the-art simulation techniques to overcome limitations of present-day simulation techniques. We specialize in stochastic models that link molecular-scale dynamics and properties to phenomena at long time scales and continuum length scales.

近期论文

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"Synthesis and characterization of a Cu14 hydride cluster supported by neutral donor ligands," T-A. D. Nguyen, B. R. Goldsmith, H. T. Zaman, G.Wu, B. Peters, T. W. Hayton, Chem. Eur. J. 21, (2015). "FD Nucleation: A design equation for low dosage additives that accelerate nucleation," G. G. Poon, S. Seritan, and B. Peters, Farad. Discuss. (Just Accepted) (2015). "Methane Clathrate Hydrate Nucleation Mechanism by Advanced Molecular Simulations," M. Lauricella, S. Meloni, N. J. English, B. Peters, and G. Ciccotti, J. Phys. Chem. C. 118, 22847 (2014). Agarwal, V. and Peters, B. (2014). "Solute Precipitate Nucleation: A Review of Theory and Simulation Advances," In Stuart A. Rice & Aaron R. Dinner, Advances in Chemical Physics, V155 (pp. 97-160). New Jersey, USA, Wiley. "Nucleation near the Eutectic Point in a Potts-Lattice Gas Model," V. Agarwal, and B. Peters, J. Chem. Phys. 140, 084111 (2014). "An existence test for dividing surfaces without recrossing," R. G. Mullen, J-E. M. Shea, and B. Peters, J. Chem. Phys. 140, 041104 (2014). "Transmission coefficients, committors, and solvent coordinates in ion-pair dissociation," R. G. Mullen, J-E. M. Shea, and B. Peters, J. Chem. Theory Comput. 10, 659 (2014). "Salting out the polar polymorph: analysis by alchemical solvent transformation," N. Duff, Y. R. Dahal, J. D. Schmit, and B. Peters, J. Chem. Phys. 140, 014501 (2014). "Size dependent surface free Energy and Tolman corrected droplet nucleation of TIP4P/2005 water," M. Joswiak, N. Duff, M. Doherty, and B. Peters, J. Phys. Chem. Lett. 4, 4267 (2013). "Water-catalyzed activation of H2O2 by methyltrioxorhenium: a combined computational-experimental study," T. Hwang, B. R. Goldsmith, B. Peters, and S. L. Scott, Inorg. Chem. 52, 13904 (2013). Goldsmith, B. R., Fong, A., and Peters, B. (2013). "Understanding reactivity with reduced potential energy landscapes: recent advances and new directions." In K. Han & T. Chu, Reaction Rate Constant Computations: Theories and Applications (pp. 213-232). Cambridge, U.K., Royal Society of Chemistry. "A Stochastic Model for Nucleation in the Boundary Layer during Solvent Freeze-Concentration," G. G Poon and B. Peters, Cryst. Growth Des., 13, 4642 (2013). "Isolated catalyst sites on amorphous supports: a systematic algorithm for understanding heterogeneities in structure and reactivity," B. R. Goldsmith, E. D. Sanderson, D. Bean, and B. Peters, J. Chem. Phys. 138, 204105 (2013). "Reaction coordinates, one-dimensional Smoluchowski equations, and a test for dynamical self-consistency," B. Peters, P. G. Bolhuis, R. G. Mullen, and J. -E. Shea, J. Chem. Phys. 138, 054106 (2013). "Homogeneous methane hydrate nucleation: unrealistic at realistic conditions," B. Knott, V. Molinero, M. Doherty, B. Peters, J. Am. Chem. Soc. 134, 19544 (2012). "Inertial likelihood maximization for reaction coordinates with high transmission coefficients," B. Peters, Chem Phys Lett, 554, 248, (2012). "Transition path sampling for discrete master equations with absorbing states," N. Eidelson, and B. Peters, J. Chem. Phys. 137, 094106 (2012). "Headspace diffusion limitations on heterogeneous catalysis in unstirred batch reactors," B. Peters, Chem. Eng. Sci. 71, 367 (2012). "Comment on "Towards Identification of the Reaction Coordinate Directly from the Transition State Ensemble using the Kernel PCA Method" by D. Antoniou and S. Schwartz, J. Phys. Chem. B. 115, 2465-2469 (2011)," B. Peters, J. Phys. Chem. B. 115, 12671 (2011). "Polymorph specific RMSD local order parameters for molecular crystals and nuclei: α-, β-, and γ-glycine," N. Duff, and B. Peters, J. Chem. Phys. 135, 134101 (2011).