Anders Nilsson Professor at Stanford University San Carlos, California 0 connections. Simulations performed at 1000 bar show an increased abruptness of a crossover from dominating high-density (HDL) to dominating low-density (LDL) liquid and strongly enhanced SAS associated with crossing T(W), consistent with a recent determination of the critical pressure of TIP4P∕2005 at 1350 bar. By tying the two H atoms of the water molecules into strong H-bonds with pre-adsorbed O on Ru can also quench the wettability of the surface.We report time-resolved studies of hydrogen bonding in liquid H(2)O, in response to direct excitation of the O-H stretch mode at 3 mum, probed via soft X-ray absorption spectroscopy at the oxygen K-edge. Serious discrepancies with structures based on current molecular dynamics simulations are observed.The adsorption of octane on Cu(110) was studied by x-ray absorption and x-ray emission spectroscopy, in combination with spectrum calculations in the framework of density functional theory, as a model system for alkane adsorption on transition metals. However, the mapping depends significantly on the structural model and is thus not universal. Molecular dynamics simulations support, and provide further insight into, the origin of the experimental observations.The polarization dependence of the split two peaks in the lone-pair region in the x-ray emission spectra has been determined at several different excitation energies for both D(2)O and H(2)O water. A modification to the asymmetric model, in which the non-hydrogen-bonded OH intramolecular distance is allowed to become shorter while the bonded OH distance becomes longer, improves the situation somewhat, but the overall agreement is still unsatisfactory. With increasing potentials, a subtle increase of the Co oxidation state is observed, indicating a non-stoichiometric composition of the working OER catalyst containing a small fraction of Co(4+) sites. A., Sorgenfrei, F., Turner, J. J., Wolf, M., Wurth, W., Nilsson, A.Real-time observation of surface bond breaking with an x-ray laser.Dell'Angela, M., Anniyev, T., Beye, M., Coffee, R., Föhlisch, A., Gladh, J., Katayama, T., Kaya, S., Krupin, O., LaRue, J., Møgelhøj, A., Nordlund, D., Nørskov, J. K., Oberg, H., Ogasawara, H., Oström, H., Pettersson, L. G., Schlotter, W. F., Sellberg, J. By increasing the side chain length of amphiphilic tetraalkyl-ammonium (C(n)H(2n+1))(4)N(+) (R(4)N(+)) cations in aqueous solution we observe diffraction peaks indicating association between cations at a solute size between 4.4 and 5 Å, which show temperature dependence dominated by hydrophobic attraction. This protocol ensured a measurement of the relative distance distribution with very small systematic errors. While both ions have been shown to strengthen local hydrogen bonds in the hydration shell as indicated by XRS, SAXS suggests that H(+) and OH(-) have qualitatively different long-range effects. We show that the hydrogen bond network in bulk water, in terms of forming and breaking hydrogen bonds as detected by XAS/XRS, remains unchanged, and only the water molecules in the close vicinity to the ions are affected.The isotope effect and excitation-energy dependence have been measured in the oxygen K-edge x-ray emission spectrum (XES). Using a spherically curved Ge crystal an energy resolution better than 15 eV has been achieved which eliminates influence from Compton scattering. Join to Connect. The results support the interpretation that the two peaks appear due to fluctuations between two distinct different main structural environments.We report x-ray emission and absorption spectroscopy studies of the electronic structure of the predissociative α(3) phase of CO bound at hollow sites of Fe(100) as well as of the on-top bound species in the high-coverage α(1) phase.

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