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Peng Bai

Assistant Professor

My research focuses on the development of molecular simulation and first-principles methods and their application to the study of catalysis and separation in complex synthetic and natural systems.

Current Research
My current research includes the investigation of catalytic systems containing high degrees of configurational diversity for parts not directly connected to the active sites: enzyme-like substrates that can adapt to the reacting species; 3-dimensional framework catalysts (zeolites and MOFs) that “recognize” molecules; and complex solvents with hydrophobic and hydrophilic domains.The beauty as well as the challenges of these systems arise from the fact that parts surrounding the active sites bestow much of the selectivity via non-covalent interactions. As a result, new tools and methods need to be developed to incorporate the sampling of phase space with the modeling of the reaction itself. Improved understanding in these areas may unlock the ability to select the optimal solvent system or 3-D framework structure based on the desired reaction, or to design enzyme-like, ultra-efficient catalysts using abundant elements, which will lead to significant gains in yields and selectivity for a wide range of reactions in the production of fuels and chemicals.

Learn more at http://che.umass.edu/faculty/peng-bai

Academic Background

  • Post-doc, University of Minnesota, 2018

  • Ph.D., University of Minnesota, 2014

  • B.Sc., Tsinghua University, 2009

N. S. Gould, S. Li, H. J. Cho, H. Landfield, S. Caratzoulas, D. Vlachos, P. Bai*, and Bingjun Xu*, “Understanding solvent effects on adsorption and protonation in porous catalysts,” Nature Commun., 11, 1060 (2020).
M. A. Mellmer, C. Sanpitakseree, B. Demir, P. Bai, K. Ma, M. Neurock, and J. A. Dumesic, “Solvent-enabled control of reactivity for liquid-phase biomass conversion reactions,” Nature Catal., 1, 199 (2018)
N. Mittal, P. Bai, J. I. Siepmann, P. Daoutidis, and M. Tsapatsis, “Bioethanol enrichment using zeolite membranes: molecular modeling, conceptual process design and techno-economic analysis,” J. Membr. Sci., 540, 464 (2017).
P. Bai, E. Haldoupis, P. J. Dauenhauer, M. Tsapatsis, and J. I. Siepmann, “Understanding diffusion in hierarchical zeolites with house-of-cards nanosheets,” ACS Nano, 10, 7612 (2016).
M. Dinpajooh, P. Bai, D. A. Allan, and J. I. Siepmann, “Accurate and precise determination of critical properties from Gibbs ensemble Monte Carlo simulations,” J. Chem. Phys., 143, 114113 (2015).
P. Bai, M. Y. Jeon, L. Ren, C. Knight, M. Deem, M. Tsapatsis, and J. I. Siepmann, “Discovery of optimal zeolites for challenging separations and chemical transformations using predictive materials modeling,” Nature Commun., 6, 5912 (2015).
P. Bai, M. Tsapatsis, and J. I. Siepmann, “TraPPE-zeo: Transferable potentials for phase equilibria force field for all-silica zeolites,” J. Phys. Chem. C 117, 24375 (2013).
P. Bai, M. Tsapatsis, and J. I. Siepmann, “Multicomponent adsorption of alcohols onto silicalite-1 from aqueous solution: Isotherms, structural analysis, and assessment of ideal adsorbed solution theory,” Langmuir 28, 15566 (2012).
Contact Info

Department of Chemical Engineering
Goessman Lab 101
686 N Pleasant St, Amherst, MA 01003
Amherst, MA 01003-9292

Office: (413)-545-6189
Email: pengbai@umass.edu
Web: http://che.umass.edu/faculty/peng-bai