CPIMS 15 Fifteenth Condensed Phase and Interfacial Molecular Science (CPIMS) Research Meeting Gaithersburg Marriot Washingtonian Center Gaithersburg, MD November 4-6, 2019 Submitted by L. Robert Baker (Ohio State University) Submitted by L. Robert Baker, and Heather Allen CPIMS 15 For more information, see S. Biswas, J. (Ohio State University) ABOUT THE COVER GRAPHICS Husek, S. Londo, E. A. Fugate and L. R. For more information, see L. Lin, J. Husek, S. Biswas, S. Baker, "Identifying the Acceptor State in M. Baumler, T. Adel, K. Ng, L. R. Baker, and H. C. Allen, NiO Hole Collection Layers: Direct “Iron(III) Speciation Observed at Aqueous and Observation of Exciton Dissociation and Glycerol Surfaces: Vibrational Sum Frequency and Interfacial Hole Transfer Across a Fe2O3/NiO X-ray,” Journal of the American Chemical Society 141, Submitted by Ismaila Dabo and Susan B. Sinnott (Pennsylvania Heterojunction", Physical Chemistry 13525 (2019). DOI: 10.1021/jacs.9b05231 State University) Chemical Physics 20, 24545 (2018). DOI: 10.1039/c8cp04502j For more information, see abstract, which begins on page 34 Abstract begins on page 9 Abstract begins on page 18 Submitted by Anastassia N. Alexandrova (University Submitted by Joel Yuen-Zhou (University of of California, Los Angeles) Submitted by James F. Wishart (Brookhaven National California, San Diego) Laboratory) and Mark A. Johnson (Yale University) For more information, see B. Zandkarimi and A. N. For more information, see M. Du, R. F. Alexandrova, “Dynamics of Subnanometer Pt Clusters For more information, see H. J. Zeng, M. A. Johnson, J. D. Ribeiro, and J. Yuen-Zhou, “Remote Control Can Break the Scaling Relationships in Catalysis”, Ramdihal, R. A. Sumner, C. Rodriguez, S. I. Lall-Ramnarine, of Chemistry in Optical Cavities” Chem 5, 1 Journal of Physical Chemistry Letters 10, 460 (2019). and J. F. Wishart “Spectroscopic Assessment of Intra- and (2019). DOI: 10.1016/j.chempr.2019.02.009 DOI: 10.1021/acs.jpclett.8b03680 Intermolecular Hydrogen Bonding in Ether-Functionalized Imidazolium Ionic Liquids”, Journal of Physical Chemistry A Abstract begins on page 5 123, 8370 (2019). DOI: 10.1021/acs.jpca.9b04345 Abstract begins on page 170 Abstract begins on page 69 Program and Abstracts for CPIMS 15 Fifteenth Research Meeting of the Condensed Phase and Interfacial Molecular Science (CPIMS) Program Gaithersburg Marriott Washingtonian Center Gaithersburg, Maryland November 4‐6, 2017 Office of Basic Energy Sciences Chemical Sciences, Geosciences & Biosciences Division The research grants and contracts described in this document are supported by the U.S. DOE Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division. i Agenda CPIMS 15 Office of Basic Energy Sciences Chemical Sciences, Geoscien ces & Biosciences Division Fifteenth Condensed Phase and Interfacial Molecular Science (CPIMS) Research Meeting Gaithersburg Marriott Washingtonian Center, Gaithersburg, Maryland Monday, November 4 7:30 am **** Continental Breakfast (Salons A‐E) **** All Presentations Held in Salons A‐E Session I Chair: James Rustad, DOE BES/Chemical Sciences, Geosciences, and Biosciences Division 8:30 am Update from BES Chemical Sciences, Geosciences, and Biosciences Division Bruce Garrett, DOE BES/Chemical Sciences, Geosciences, and Biosciences Division 9:30 am Aqueous Iron Salt Solutions and Interfaces: Understanding Hydration through Electric Field and Spectroscopy Measurement Heather Allen, Ohio State University 10:00 am Size Dependence of Liquid‐Liquid Phase Separation in Aerosol Particles Miriam Freedman, Pennsylvania State University 10:30 am Probing the Structure and Dynamics of Water under Heterogeneous Nanoconfinement Through Ultrafast Vibrational Spectro/microscopy and Many‐Body Molecular Dynamics Francesco Paesani and Wei Xiong, University of California, San Diego 11:10 am **** Break **** Session II Chair: Aaron Holder, DOE BES/Chemical Sciences, Geosciences, and Biosciences Division 11:30 am Chemical Stability and Dynamical Evolution of Nanostructured Alloys under Voltage Ismaila Dabo and Susan Sinnott, Pennsylvania State University Noon The Water‐Anatase TiO2 Interface Annabella Selloni, Princeton University 12:30 pm **** Working Lunch (Salons A‐E) **** Lunch Presentation: Updates from the CPIMS Program, Gregory Fiechtner, DOE BES/Chemical Sciences, Geosciences, and Biosciences Division 1:30 pm–2:00 pm Free/Discussion Time Session III Chair: Wei Xiong, University of California, San Diego ii 2:00 pm Polariton Chemistry: Molecules in Cavities Joel Yuen‐Zhou, University of California, San Diego 2:30 pm Fundamental Mechanisms of Oxide Evolution on Semiconductor Surfaces Sylwia Ptasinska, University of Notre Dame 3:00 pm XUV Spectroscopy of Surfaces: From Semiconductors to Solvated Ions Robert Baker, Ohio State University 3:30 pm **** Break **** Session IV: Overview of New Projects Chair: Ethan Crumlin, Lawrence Berkeley National Laboratory 3:45 pm Metastable Nature of Active Sites at Cluster Catalysts Philippe Sautet, University of California, Los Angeles 4:00 pm Size‐Selected Sub‐Nano Electrocatalysis Scott Anderson, University of Utah 4:15 pm **** Break **** 4:30 pm Probing Electrochemical Reactivity under Nanoconfinement Using Molecularly Pillared Two Dimensional Materials Veronica Augustyn, North Carolina State University 4:45 pm Divalent‐to‐Monovalent Redox Potentials of Transition Metal Ions in Aqueous Solution Aliaksandra Lisouskaya, University of Notre Dame 5:00 pm **** Break **** 5:30 pm Modeling Potential Fluctuations at the Electrode‐Electrolyte Interface Adam Willard, Massachusetts Institute of Technology 6:00 pm **** Reception (No Host, Lobby Lounge) **** 6:30 pm **** Dinner (on your own) **** Tuesday, November 5 7:30 am **** Continental Breakfast (Salons A‐E) **** Session V Chair: Kevin Shuford, Baylor University 8:30 am Charge Carriers in Solar Energy Conversion: Insights into Structure, Dynamics, and Reactivity from Multiscale Modeling iii Michel Dupuis, University at Buffalo 9:00 am Real‐Time Electron Dynamics of Large Chemical Systems: Theory and Practice Bryan Wong, University of California, Riverside 9:30 am Understanding Molecular Scale Chemical Transformations at Solid‐Liquid Interfaces – Computational Investigation of Electrolyte Oligomerization and the Role of Additives Jim Pfaendtner, University of Washington 10:00 am **** Break **** Session VI Chair: Michael Fayer, Stanford University 10:30 am Long‐Range Ion‐Ion Correlations in Water John Fulton, Pacific Northwest National Laboratory 11:00 am Reversed Interfacial Fractionation of Carbonate and Bicarbonate Evidenced by X‐ray Photoemission Spectroscopy and Theory Richard Saykally, Lawrence Berkeley National Laboratory 11:30 am Mapping Electron Delocalization during Ultrafast Charge Transfer Munira Khalil, University of Washington 12:00 pm **** Working Lunch (Salons A‐E) **** 1:00 pm–1:45 pm Free/Discussion Time Session VII Chair: Geraldine Richmond, University of Oregon 1:45 pm The Molten Salts in Extreme Environments Energy Frontier Research Center (MSEE) James Wishart, Brookhaven National Laboratory 2:15 pm Imaging Chemical Dynamics in Electrolyte Solutions Amber Krummel, Colorado State University 2:45 pm Atomistic Modeling of Electronic Spectroscopy for Organic Chromophores in Solutions Liang Shi, University of California, Merced 3:15 pm **** Break **** Session VIII Overview of New Projects Chair: Greg Kimmel, Pacific Northwest National Laboratory 3:30 pm Using Ultrafast Entangled Photon Correlations to Measure the Temporal Evolution of Molecular Excited States Scott Cushing, California Institute of Technology 3:45 pm Exploring New Diamond Surfaces with Precision Chemistry and Quantum Spectroscopy Nathalie de Leon, Princeton University 4:00 pm Following Photochemical Reactions in Complex Environments with Quantum Transition Path Sampling David Limmer, University of California, Berkeley iv 4:15 pm **** Break **** 4:30 pm Catalysis Driven by Confined Hot Carriers at the Liquid/Metal/Zeolite Interface Bin Wang, University of Oklahoma 4:45 pm Small is Beautiful: Engineered Defects on Ultra‐Nano TiO2 Mary Jane Shultz, Tufts University 5:00 pm Elucidating the Formation Mechanisms of Zeolites Using Data‐Driven Modeling and In‐Situ Characterization Valeria Molinero, University of Utah and Ilke Arslan, Center for Nanoscale Materials, Argonne National Laboratory 5:30 pm **** Reception (No Host, Lobby Lounge) **** 6:00 pm **** Dinner (on your own) **** Wednesday, November 6 7:30 am **** Continental Breakfast (Salons A‐E) **** Session IX Chair: Aaron Holder, DOE BES/Chemical Sciences, Geosciences, and Biosciences Division 8:30 am The Center for Scalable and Predictive methods for Excitations and Correlated phenomena (SPEC): interpreting the spectra obtained at BES’ light sources Sotiris Xantheas, Pacific Northwest National Laboratory 9:00 am Applying Deep Learning Methods to Develop New Models of Charge Transfer, Nonadiabatic Dynamics, and Nonlinear Spectroscopy in the Condensed Phase Christine Isborn, University of California, Merced 9:15 am Tuning the Properties of Two‐Dimensional Materials toward Efficient Photocatalysis Kevin Shuford, Baylor University 9:30 am Chemical Reactivity in Complex Environments Teresa Head‐Gordon, Lawrence Berkeley National Laboratory 10:00 am **** Break **** 10:30 am Molecular Based Analysis of Solvation Processes Marat Valiev, Pacific Northwest National Laboratory 11:00 am Theory of Crystallization vs. Vitrification Kranthi Mandadapu, Lawrence Berkeley National