Auerbach, Scott - University of Massachusetts Amherst

个人简介

Appointments Visiting Professor, Swiss Federal Inst. of Tech., Lausanne (EFPL),2018 (Feb - June) Senior Advisor, The iCons Program, UMass,2016-present Founding Director, The iCons Program, UMass,2008-2016 Professor of Chemistry, 2004-present Associate Professor of Chemistry, 2000-2004 Assistant Professor of Chemistry, 1995-2000 Adjunct Professor of Chemical Engineering, 1996-present Education B.S., Chemistry, Georgetown University, Summa cum Laude, 1988 Ph.D., Physical Chemistry, University of California, Berkeley, 1993 NSF Postdoctoral Fellowship, University of California, Santa Barbara, 1994-1995

研究领域

Research in the CRUNCH LAB lives at the fertile intersection of computational science, nanotechnology, and clean energy — three of the most interesting and important areas of current science and engineering. In particular, with NSF funding (NSF-1512442) we model the formation of biofuels in nanoporous zeolite catalysts, and with DOE funding (DE-SC0019170) we simulate the self-assembly and crystallization of zeolite nanopores. We also study structures and dynamics of hydrogen-bonding networks of interest to next-generation fuel cells. In what follows, we describe the grand-challenge questions and promising new methods being investigated in these projects. In particular, we are pursuing research in the following areas: Making Clean Biofuels in Zeolite Catalysts – From “Grass to Gas” The Mystery of Zeolite Nanopore Self-Assembly – Seeing “Invisible” Patterns Proton Transfer in Fuel Cells – In Search of a “Liquid-like Solid”

近期论文

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Angela N. Migues,† Qinfang Sun,† S. Vaitheeswaran, Woody Sherman, and Scott M. Auerbach, “On the Rational Design of Zeolite Clusters for Converging Reaction Barriers: Quantum Study of Aldol Kinetics Confined in HZSM-5,” J. Phys. Chem. C 122,23230-23241 (2018). (†Co-first authors) Cecilia Bores, Scott M. Auerbach, Peter A. Monson, “Modeling the Role of Excluded Volume in Zeolite Structure Direction,” J. Phys. Chem. Letters 9, 3703-3707 (2018). Cecilia Bores, Scott M. Auerbach, Peter A. Monson, “Enhanced Replica Exchange Reactive Monte Carlo Simulations for Constructing Zeolite Frameworks,” Molecular Simulation 44, 453-462 (2017). Szu-Chia Chien, Germán Pérez-Sánchez, José R. B. Gomes, M. Natália D. S. Cordeiro, Miguel Jorge, Scott M. Auerbach, and Peter A. Monson, “Molecular Simulations of the Synthesis of Periodic Mesoporous Silica Phases at High Surfactant Concentrations,” J. Phys. Chem. C 121, 4564-4575 (2017). Qinfang Sun, Jacob A. Harvey, Katharine V. Greco, and Scott M. Auerbach, “Molecular Simulations of Hydrogen-Bond Cluster Size and Reorientation Dynamics in Liquid and Glassy Azole Systems,” J. Phys. Chem. B 120, 10411-10419 (2016). Hongbo Shi, Scott M. Auerbach, and Ashwin Ramasubramanian, “First-Principles Predictions of Structure–Function Relationships of Graphene-Supported Platinum Nanoclusters,” J. Phys. Chem. C 120, 11899-11909 (2016). Germán Pérez-Sánchez, Szu-Chia Chien, José R. B. Gomes, M. Natália D. S. Cordeiro, Scott M. Auerbach, Peter A. Monson, and Miguel Jorge, “Multi-Scale Model for the Templated Synthesis of Mesoporous Silica: The Essential Role of Silica Oligomers,” Chemistry of Materials 28, 2715-2727 (2016). Scott M. Auerbach, “STEM Teaching: The Need for Wider Skills,” Nature 524, 291 (2015). Mohammad Navaid Khan, Scott M. Auerbach, and Peter A. Monson, “Lattice Monte Carlo Simulations in Search of Zeolite Analogs: Effects of Structure Directing Agents,” J. Phys. Chem. C 119, 28046–28054 (2015). Szu-Chia Chien, Scott M. Auerbach, and Peter A. Monson. “Reactive Ensemble Monte Carlo Simulations of Silica Polymerization that Yield Zeolites and Related Crystalline Microporous Structures,” J. Phys. Chem. C 119, 26628-26635 (2015). Szu-Chia Chien, Scott M. Auerbach, Peter A. Monson, “Modeling the Self-Assembly of Silica-Templated Nanoparticles in the Initial Stages of Zeolite Formation,” Langmuir 31, 4940-4949 (2015). Angela Migues, Adina Muscat, Scott M. Auerbach, Woody Sherman, and S. Vaitheeswaran, “On the Rational Design of Zeolite Clusters,” ACS Catalysis 5, 2859-2865 (2015). Scott M. Auerbach, Wei Fan, and Peter A. Monson, “Modeling the Assembly of Nanoporous Silica Materials,” (Invited by) International Reviews in Physical Chemistry 34, 35-70 (2015). Mohammad Navaid Khan, Scott M. Auerbach, and Peter A. Monson, “Lattice Model for Silica Polymerization: Monte Carlo Simulations of the Transition between Gel and Nanoparticle Phases,” J. Phys. Chem. B 118, 10989-10999 (2014). Angela Migues, S. Vaitheeswaran, and Scott M. Auerbach, “DFT Study of Aldol Condensation Catalyzed by Acidic Zeolites HY and HZSM-5,” J. Phys. Chem. C 118, 20283-20290 (2014). Jacob A. Harvey and Scott M. Auerbach, “Simulating Hydrogen-Bond Structure and Dynamics in Glassy Solids Composed of Imidazole Oligomers,” J. Phys. Chem. B 118, 7609-7617 (2014). Hongbo Shi, Angela N. Migues, and Scott M. Auerbach, “Ab Initio and Classical Simulations of the Temperature Dependence of Zeolite Pore Sizes,” Green Chemistry 16, 875-884 (2014). S. Vaitheeswaran, Sara Green, Paul J. Dauenhauer, and Scott M. Auerbach, “Biofuels from Furan: Discriminating Diels-Alder and Ring-Opening Mechanisms,” ACS Catalysis 3, 2012-2019 (2013). Julian E. Santander, Michael Tsapatsis, and Scott M. Auerbach, "Simulating Adsorptive Expansion of Zeolites: Application to Biomass-Derived Solutions in Contact with Silicalite," Langmuir,29, 4866-4876 (2013). Lin Jin, Scott M. Auerbach, and Peter A. Monson, "Simulating the Formation of Surfactant-Templated Mesoporous Silica Materials: A Model with both Surfactant Self-assembly and Silica Polymerization," Langmuir 29, 766-780 (2013).