Eighth Condensed Phase and Interfacial Molecular Science (CPIMS)

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Program and Abstracts for the Eighth Research Meeting of the Condensed Phase and Interfacial Molecular Science (CPIMS) Program Bolger Conference Center Potomac, MD October 21-24, 2012 Chemical Sciences, Geosciences, and Biosciences Division Office of Basic Energy Sciences Office of Science U.S. Department of Energy 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
Potential energy landscape of the (H2O)6 - •CO2 cluster. Using supersonic expansion techniques the cluster is prepared with the excess electron localized on the water cluster. Excitation of the asymmetric CO stretch of the CO2 or of the OH stretch of bending vibrations of a water monomer results in electron transfer to CO2 followed by loss of one or two water molecules. Direct dynamics simulations show that the electron transfer process is triggered by formation of an H bond between a water molecule and the CO2. Reprinted with permission from K. J. Breen, A. F.DeBlase, T. L. Guasco, V. K. Voora, K. D. Jordan, T. Nagata, and M. A. Johnson “Bottom-Up View of Water Network-Mediated CO2 Reduction Using Cryogenic Cluster Ion Spectroscopy and Direct Dynamics Simulations”, The Journal of Physical Chemistry A, January 1, 2012. Copyright 2012, American Chemical Society. Submitted by Kenneth D. Jordan (University of Pittsburgh and Mark A. Johnson (Yale University) For further information, see abstract on pages 99-102. Influence of a dissolved ion on the structure and thermodynamics of the air‐water interface. The model anion (green), comparable in size to an iodide ion and slightly less charged, resides near the mean interfacial height in this snapshot from a molecular simulation. Instantaneous topography of the interface (blue wire mesh, determined by coarse‐graining the solvent’s molecular configuration) highlights, however, that fluctuations about the average surface are substantial. The energy and entropy of adsorbing such a solute at the interface are both surprisingly negative, suggesting that entropy changes arise from the ion’s suppression of capillary‐like fluctuations. Computed energy changes, depicted in the background color pattern, originate instead from shifting populations of water molecules in surface, bulk, and solvation environments. By occupying space in the high‐energy surface region, a solute effectively reduces the contact area between liquid and vapor. The resulting decrease in surface energy can be large, but is neglected by traditional perspectives such as dielectric continuum theory. D. E. Otten, P. R. Shaffer, P. L. Geissler, and R. J. Saykally, Proceedings of the National Academy of Science, 109, 701 (2012). Submitted by Phillip L. Geissler and Richard J. Saykally (Lawrence Berkeley National Laboratory) For further information, see abstracts on pages 67-70 and pages 151-154. About the Cover Graphics: Catalytic hydrogenations are critical to many industrial processes including agricultural chemicals, foods and pharmaceuticals. Typical heterogeneous hydrogenation catalysts involve nanoparticles composed of expensive noble metals or alloys based on platinum, palladium, rhodium, and ruthenium. Small quantities of individual, isolated palladium atoms can convert the otherwise catalytically inert surface of an inexpensive metal like copper into an ultraselective catalyst. The mechanism involves facile dissociation of molecular hydrogen at individual palladium atom sites followed by spillover onto the copper surface, where ultraselective catalysis occurs by virtue of weak binding. The reaction selectivity is in fact much higher than that measured on palladium alone, illustrating the unique synergy of the system. This approach is a promising strategy for designing novel bi-functional heterogeneous catalysts in which a catalytically active element is atomically dispersed in a more inert matrix. Moreover, some of the best industrial alloy catalysts to date may already be operating via this mechanism, but there is currently no way to directly probe the atomic scale geometry of an alloyed nanoparticle of a working catalyst. G. Kyriakou, M. B. Boucher, A. D. Jewell, E. A. Lewis, T. J. Lawton, A. E. Baber, H. L. Tierney, M. Flytzani-Stephanopoulos and E. C. H. Sykes, Science, 2012, 335, 1209-1212. Submitted by E. Charles H. Sykes (Tufts University) For further information, see abstract on pages 175-178. Nonlinear optics with surface waves. Upper panel: two femtosecond pulses are coupled into a gold film to form two counter-propagating surface plasmon polarition (SPP) waves. A silicon nanotarget is placed in the middle. Middle panel: reflection image on the CCD showing the launching points of the SPP waves. Lower panel: Fourwave mixing signal (electronic coherent anti- Stokes Raman scattering) of the nanotarget, excited by the two SPP waves. Note that the particle is excited by surface waves only, and not by freely propagating photons. The inset shows a SEM image of the Si nanoparticle. X. Liu, Y. Wang, and E. O. Potma, "Surface-mediated four-wave mixing of nanostructures with counterpropagating surface plasmon polaritons", Optics Letters 36, 2348-2350 (2011). Submitted by Eric O. Potma (University of California, Irvine) For further information, see abstract on pages 147-149. ii
Page 1: Eighth Condensed Phase and Interfac
Page 5 and 6: Agenda
Page 7 and 8: Session III Chair: Jay A. LaVerne,
Page 9 and 10: Table of Contents
Page 11 and 12: Transition Metal-Molecular Interact
Page 13 and 14: Ultrafast Electron Transport across
Page 15 and 16: CPIMS Principal Investigator Abstra
Page 17 and 18: VUV LDPI image of a polymer photore
Page 19 and 20: Publications based on DOE support (
Page 21 and 22: entirely quenched, presumably due t
Page 23 and 24: Future Plans In addition to the TiO
Page 25 and 26: The relative path indexes of the ur
Page 27 and 28: We have recently carried out molecu
Page 29 and 30: have been obtained with γ-rays sug
Page 31 and 32: Two novel plasma devices have been
Page 33 and 34: (Figure 2) can be adsorbed exclusiv
Page 35 and 36: 3. Future Plans Our planned work de
Page 37 and 38: Figure 1: Snap shots from molecular
Page 39 and 40: 6. Varilly, P., A. J. Patel and D.
Page 41 and 42: hypothesis that delocalized charges
Page 43 and 44: Efforts will be made to observe ele
Page 45 and 46: Photochemistry and Solvation Dynami
Page 47 and 48: complementary to work we have carri
Page 49 and 50: The Co3O4 films for the optical pum
Page 51 and 52: chamber will allow us to heat the s
Page 53 and 54:
calculations. Additional PMF calcul
Page 55 and 56:
the gas solute first needs to cross
Page 57 and 58:
laser system, which is an infrared
Page 59 and 60:
Publications (10/1/2009-present) fo
Page 61 and 62:
interest are: (i) What is the diffu
Page 63 and 64:
and anilino groups attached to the
Page 65 and 66:
had been formed. This coincides wit
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Figure 1. (A) Simplified bR photocy
Page 69 and 70:
Figure 4. Photocurrent density of b
Page 71 and 72:
single-file diffusion and cannot ca
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PUBLICATIONS SUPPORTED BY USDOE CHE
Page 75 and 76:
arrangement. However, the hydrogen
Page 77 and 78:
(5) “Water Dynamics in Salt Solut
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from high- energy x-ray diffraction
Page 81 and 82:
concentrated aqueous solutions. The
Page 83 and 84:
molecule’s center of mass, or alt
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Moreover, SHG studies by Saykally
Page 87 and 88:
The effective fragment potential (E
Page 89 and 90:
10. D.D. Kemp, J. Rintelman, M.S. G
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temperature dependent, equilibrium
Page 93 and 94:
mimicking real organic photovoltaic
Page 95 and 96:
100 kHz amplifier, SE-FSRS was succ
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photovoltaics will be explored via
Page 99 and 100:
for laser surface reactions to thes
Page 101 and 102:
This is a significant advantage of
Page 103 and 104:
the STM, which might underlie the u
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Future Plans: Figure 3. One and two
Page 107 and 108:
methane molecule and a lattice atom
Page 109 and 110:
eactive than the Ni, experiment sug
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Fig. 1. PE spectra of M3Oy � (M =
Page 113 and 114:
each of the intermediates obtained
Page 115 and 116:
a regime where each solvent molecul
Page 117 and 118:
observables that arise from subtle
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total potentials. One can see from
Page 121 and 122:
Our calculations have shown that ch
Page 123 and 124:
our understanding of structure and
Page 125 and 126:
viscosity, η, are inversely relate
Page 127 and 128:
photodissociation of the metal - NO
Page 129 and 130:
from a Ru 2p3/2 orbital to an orbit
Page 131 and 132:
Integrated O 2 PSD (ML) Integrated
Page 133 and 134:
anisotropy in the structure of the
Page 135 and 136:
XPS studies have been performed on
Page 137 and 138:
Publications with BES support since
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MLCT (metal to ligand charge transf
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molecule-metal interface without a
Page 143 and 144:
observe the predicted effects, whic
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(4*) Lymar, S. V.; Schwarz, H. A. J
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(τ .820 ns), but we have not been
Page 149 and 150:
B. Photodissociation spectroscopy o
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oth BLYP and PBE. Our results have
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Publications from BES support (2010
Page 155 and 156:
understanding of factors that contr
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Our talk will discussion our initia
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Figure 1 shows the band structure o
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likely to also occur in low coordin
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These results are promising indicat
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This page is intentionally left bla
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method recently developed by Prende
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and coordination regions. A differe
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two ions I - [3] and IO3 - [7]. One
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"Probing the Hydration Structure of
Page 175 and 176:
world-wide scientific user base sup
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10) C. Zhang, M.E. Grass, A.H. McDa
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produce the nanoparticles needed fo
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step as a symmetry-breaking templat
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work provides what we believe in th
Page 185 and 186:
Selected publications acknowledging
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2. Optical Stark study of PtF (Acce
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Figure 4. The Q(3.5) line of the [1
Page 191 and 192:
In marked contrast to the selective
Page 193 and 194:
y depositing cobalt onto copper sin
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Carlo calculations, we have carried
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approach on a model phenol-amine pr
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We performed pump-probe experiments
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15. “A phenomenological approach
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may be initially produced in a non-
Page 205 and 206:
4. Inelastic scattering of hydrogen
Page 207 and 208:
Using QM/MM free energy methods we
Page 209 and 210:
Page 211 and 212:
gas phase using electrospray ioniza
Page 213 and 214:
Page 215 and 216:
order of Li + > Na + > K + for comp
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2. MM Meyer, XB Wang, CA Reed, LS W
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Technical Approach and Progress to
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Page 223 and 224:
Ionic liquid synthesis and characte
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Studies of structure and reaction d
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structure theory that include elect
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9. S. Pandelov, J. C. Werhahn, B. M
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pulse duration is a few times longe
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Figure 1 (Left) The HOMO and LUMO e
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slightly preferable in energy, the
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Participant List Dr. Musahid Ahmed
Page 239 and 240:
Professor Kenneth Eisenthal Columbi
Page 241 and 242:
Dr. Ireneusz Janik Notre Dame Radia
Page 243 and 244:
Professor Eric Potma University of
Page 245:
Dr. James Wishart Brookhaven Nation
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Eighth Condensed Phase and Interfacial Molecular Science (CPIMS)

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