CPIMS 11 PI Research Meeting Condensed Phase and Interfacial

CPIMS 11 Eleventh Condensed Phase and Interfacial Photoelectron Energy Molecular Science Delay Time (CPIMS) Research Meeting Gaithersburg Marriot Washingtonian Center Gaithersburg, MD November 1- 4, 2015 Office of Basic Energy Sciences Chemical Sciences, Geosciences & Biosciences Division Transient excitons have been observed in metals for the first An array of intense, locally varying strain fields on a time. Here, the surface electrons of silver crystals can maintain TiO2 (110) surface was created by introducing highly theexcitonicstatemorethan100timeslongerthanforthe pressurized argon nanoclusters at 6‐20 monolayers bulk metal, enabling the excitons to be experimentally CPIMS 11 under the surface. Our results provide direct evidence visualized by a newly developed, multidimensional coherent of the influence of strain on atomic‐scale surface spectroscopic technique. chemical properties, and such effects may help guide future research in catalysis materials design. X. Cui, C. Wang, A. Argondizzo, S. Garrett‐Roe, B. Gumhalter, H. About the Cover Graphics Petek, Nature Physics (2014), DOI: 10.1038/nphys2981 Z.Li,D.V.Potapenko,andR.M.Osgood,ACS Nano (2015), DOI: 10.1021/nn506150m Submitted by Hrvoje Petek (University of Pittsburgh) Molecular modeling simulations were used to study the adsorption behavior of 1,1,1,3,3‐ Submitted by Richard M. Osgood (Columbia pentafluoropropane (R‐245fa) in mesoporous MIL‐ University) X‐ray absorption spectroscopy was used to investigate the 101 metal organic frameworks (MOFs) at various solvation structure of the lithium ion in propylene carbonate, a temperatures. Our simulations indicate that system similar to the liquid electrolyte within a lithium ion chromium sites are preferential binding sites for Replacing lithium with other metals with multiple battery. Theoretical calculations indicate that the lithium ion adsorption. Computed free energy profiles indicate charges could greatly increase battery capacity. But has a solvation number of 4.5, which is larger than expected that, in both the cases, the MOF particles are more first researchers need to understand how to keep based on the generally accepted tetrahedral coordination attractive in R‐245fa compared to water, which multiply charged ions stable. The paths that lead to structure. implies that nanofluids with these MOF particles will either the hydrolysis of water or the creation of stable form a more stable suspension in water than in R‐ metal ion clusters, peaceably surrounded by water, J. W. Smith, R. K. Lam, A. T. Sheardy, O. Shih, A. M. Rizzuto, O. 245fa. have been determined. It comes down to the pH of the Borodin, S. J. Harris, D. Prendergast, and R. J. Saykally, Phys. solution, the number of water molecules nearby, and Chem. Chem. Phys. (2014), DOI: 10.1039/C4CP03240C H. V. R. Annapureddy, S. K. Nune, R. K. Motkuri, B. P. McGrail, and L. X. Dang, J. Phys. Chem. B (2015) the ionization potential. Submitted by Richard J. Saykally (Lawrence Berkeley DOI: 10.1021/jp5079086 E. Miliordos and S. S. Xantheas Phys. Chem. Chem. National Laboratory) Submitted by Liem X. Dang (Pacific Phys. (2014), DOI: 10.1039/C3CP53636J Northwest National Laboratory) Submitted by Sotiris S. Xantheas (Pacific Northwest National Laboratory) Time‐resolved, nonlinear photoemission electron microscopy (PEEM)imagesofpropagatingsurfaceplasmons(PSPs), 2D IR vibrational echo spectroscopy was performed on launched from a lithographically patterned rectangular trench Replica exchange molecular dynamics simulations the antisymmetric CO stretch of vibrational probe onaflatgoldsurface,havebeenrecorded.Power‐dependent of a dye molecule dissolved in ethanol, confined molecules, which are located in the interior alkyl PEEM images provide experimental evidence for a sequential within a 2.4 nm hydrophilic amorphous silica pore, regions of phospholipid bilayers. The measurements coherent nonlinear photoemission process, in which one laser are presented. The dye position and orientation show that the bilayer interior alkyl region dynamics source launches a PSP through a linear interaction, and the distributions provide insight into time‐dependent occur on time scales ranging from a few to many tens second subsequently probes the PSP via two‐photon fluorescence measurements in nanoconfined of picoseconds. The results suggest that at least a photoemission. PEEM images reveal that the launched PSP may solvents as well as general features of chemistry in significant fraction of the bilayers’ structural dynamics be detected at least 250 microns away from the coupling trench mesoporous materials. arise from density fluctuations. structure. J. A. Harvey and W. H. Thompson, J. Phys. Chem. B O. Kel, A. Tamimi, and M. D. Fayer, J. Phys. Chem. B Y. Gong, A.G. Joly, D. Hu, P. Z . El‐Khoury, and W.P. Hess, Nano (2015), DOI: 10.1021/jp509051n (2015), DOI: 10.1021/jp503940k Letters (2015), DOI: 10.1021/acs.nanolett.5b00803 Submitted by Ward H. Thompson Submitted by Michael D. Fayer (Stanford Submitted by Wayne P. Hess (Pacific Northwest (University of Kansas) University) National Laboratory) Program and Abstracts for CPIMS 11 Eleventh Research Meeting of the Condensed Phase and Interfacial Molecular Science (CPIMS) Program Gaithersburg Marriott Washingtonian Center Gaithersburg, Maryland November 1‐4, 2015 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 CPIMS 11 FOREWORD This volume summarizes the scientific content of the Eleventh Research Meeting on Condensed Phase and Interfacial Molecular Science (CPIMS) sponsored by the U. S. Department of Energy (DOE), Office of Basic Energy Sciences (BES). The research meeting is held for the DOE laboratory and university principal investigators within the BES CPIMS Program to facilitate scientific interchange among the PIs and to promote a sense of program awareness and identity. This year’s speakers are gratefully acknowledged for their investment of time and for their willingness to share their ideas with the meeting participants. The abstracts in this book represent progress reports for each of the projects that receive support from the CPIMS program. Therefore, the book represents a snapshot in time of the scope of CPIMS‐supported research. A recent tradition is the use of the cover of this book to display research highlights from CPIMS investigators. This year, we have included eight research highlights on the cover. These images were selected from highlights submitted by CPIMS investigators during the past two years. We thank the investigators for allowing us to place their images on the cover of this book, and we thank all CPIMS investigators who submitted research highlights. CPIMS Investigators are encouraged to submit highlight of their results; we will continue to receive these stories of success with great pride. We thank Joshua Haines for his creative advice during assembly of this volume, and his tireless efforts in assembling and editing highlights for the program. We are deeply indebted to the members of the scientific community who have contributed valuable time toward the review of proposals and programs. These thorough and thoughtful reviews are central to the continued vitality of the CPIMS Program. We appreciate the privilege of serving in the management of this research program. In carrying out these tasks, we learn from the achievements and share the excitement of the research of the many sponsored scientists and students whose work is summarized in the abstracts published on the following pages. Special thanks are reserved for the staff of the Oak Ridge Institute for Science and Education, in particular, Connie Lansdon and Tim Ledford. We also thank Diane Marceau and Michaelene Kyler‐Leon in the Chemical Sciences, Biosciences, and Geosciences Division for their indispensable behind‐the‐scenes efforts in support of the CPIMS program. Gregory J. Fiechtner, Mark R. Pederson, and Jeffrey L. Krause Chemical Sciences, Geosciences and Biosciences Division Office of Basic Energy Sciences ii Agenda CPIMS 11 Office of Basic Energy Sciences Chemical Sciences, Geosciences & Biosciences Division Eleventh Condensed Phase and Interfacial Molecular Science (CPIMS) Research MeeƟng Gaithersburg MarrioƩ Washingtonian Center, Gaithersburg, Maryland Sunday, November 1 3:00-6:00 pm **** Registraon **** 6:00 pm **** Recepon (No Host, Lobby Lounge) **** 6:30 pm **** Dinner (Salon E) **** Monday, November 2 7:30 am **** Breakfast (Salon E) **** All PresentaƟons Held in Salon F-G 8:30 am Introductory Remarks and Program Update Gregory J. Fiechtner, DOE Basic Energy Sciences Session I Chair: Bruce GarreƩ, Pacific Northwest Naonal Laboratory 9:00 am Exact FactorizaƟon of the NonadiabaƟc Electron-Nuclear WavefuncƟon John Tully, Yale University 9:30 am Towards a Self-Consistent Picture of Local InteracƟons and CollecƟve Response Christopher Mundy Pacific Northwest Naonal Laboratory 10:00 am **** Break **** Session II Chair: Alex Harris, Brookhaven Naonal Laboratory 10:30 am Imaging of CO2 capture by metal-organic chains supported on Au surfaces Hrvoje Petek, University of Pisburgh 11:00 am Chemical KineƟcs and Dynamics in Nanoscale Water Films I: Transport and CrystallizaƟon in Amorphous Solid and Deeply Supercooled Liquid Water Bruce Kay, Pacific Northwest Naonal Laboratory 11:30 am Chemical KineƟcs and Dynamics

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