Solute Precipitate Nucleation: Mechanistic Insight from Theory and Simulation

ChEMS Seminar

Dr. Baron Peters

Associate Professor

Department of Chemical Engineering

Department of Chemistry and Biochemistry

University of California, Santa Barara

Nucleation is the process that creates the first stable embryo of a new phase to initiate a phase transition.   Even for simple single component systems, nucleation processes with long induction times pose serious challenges for molecular simulation.  The difficulties are even more acute for multi-component condensed phase nucleation processes where most applications lie.  Our recent advances in this latter area show how the thermodynamics and dynamics of nucleation, including structural polymorphism, can be understood using a combination of simulation and theoretical analysis.[1,2, 3]  Applications to methane hydrate nucleation and polymorph selection in glycine nucleation will be presented.[3,4]  Finally, I will show how Tolman corrections can impact nucleation rates and present a direct method for computing the Tolman length.[5]

[1] Peters, J. Chem. Phys. 131, 224103 (2009)

[2] Duff, Peters, J. Chem. Phys. 135, 134101 (2011)

[3] Knott et al. J. Am. Chem. Soc. (2012)

[4] Duff, et al. J. Chem. Phys. (2014)       

[5] Joswiak, et al. J. Phys. Chem. Lett. (2013) 

Bio:

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: Camille Dreyfus Teacher-Scholar Award (2013)

NSF graduate fellowship (2000)