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Water and Aqueous Solutions We use a variety of experimental techniques including x-ray absorption spectroscopy (XAS), x-ray emission spectroscopy (XES), x-ray Raman scattering (XRS), small angle x-ray scattering (SAXS) and wide angle x-ray diffraction (XRD) to study the structure of liquid water in the bulk phase and in aqueous solutions. In 2004, a paper published by our group in Science proposed from XAS data that liquid water is dominated by asymmetrically H-bonded water species called single donor (SD) with a smaller fraction of tetrahedrally H-bonded water called double donor (DD). Additional experimental evidence from XES showed the presence of two structural motifs in liquid water, one associated with distorted H-bonded species and the other with ice-like tetrahedral species. More recently, further evidence from SAXS demonstrated that there are density heterogeneities in liquid water, fluctuating from the distorted high-density liquid water (HDL) into the tetrahedral low-density liquid water (LDL). We also utilize XAS, XRS, and SAXS to study the effect of ion solvation, pH change, supercooling, and pressure change. Representative Publications Perspective on the structure of liquid water A. Nilsson and L. G. M. Pettersson Chem. Phys. (in press) Increased fraction of low-density structures in aqueous solutions of fluoride I. Waluyo, C. Huang, D. Nordlund, L. G. M. Pettersson, and A. Nilsson J. Chem. Phys. 134, 224507 (2011) The structure of water in the hydration shell of cations from x-ray Raman and small angle x-ray scattering measurements I. Waluyo, C. Huang, D. Nordlund, U. Bergmann, L. G. M. Pettersson, and A. Nilsson J. Chem. Phys. 134, 064513 (2011) X-ray absorption spectroscopy and x-ray Raman scattering of water and ice; an experimental view A. Nilsson, D. Nordlund, I. Waluyo, N. Huang, H. Ogasawara, S. Kaya, U. Bergmann, L. -Å. Näslund, H. Öström, Ph. Wernet, K. J. Andersson, T. Schiros, and L. G. M. Pettersson J. Elec. Spec. Rel. Phenom. 177, 99 (2010) Theoretical approximations to x-ray absorption spectroscopy of liquid water and ice M. Leetmaa, M. P. Ljungberg, A. Lyubartsev, A. Nilsson, and L. G. M. Pettersson J. Elec. Spec. Rel. Phenom. 177, 135 (2010) Increasing correlation length in bulk supercooled H2O, D2O, and NaCl solution determined from small angle x-ray scattering C. Huang, T. M. Weiss, D. Nordlund, K. T. Wikfeldt, L. G. M. Pettersson, and A. Nilsson J. Chem. Phys. 133, 134504 (2010) Sensitivity of x-ray absorption spectroscopy to hydrogen bond topology D. Nordlund, H. Ogasawara, K. J. Andersson, M. Tatarkhanov, M. Salmeron, L. G. M. Pettersson, abd A. Nilsson Phys. Rev. B 80, 233404 (2009) The inhomogeneous structure of water at ambient conditions C. Huang, K. T. Wikfeldt, T. Tokushima, D. Nordlund, Y. Harada, U. Bergmann, M. Niebuhr, T. M. Weiss, Y. Horikawa, M. Leetmaa, M. P. Ljungberg, O. Takahashi, A. Lenz, L. Ojamäe, A. P. Lyubartsev, S. Shin, L. G. M. Pettersson and A. Nilsson PNAS 106, 15214 (2009). On the Range of Water Structure Models Compatible with X-ray and Neutron Diffraction Data K. T. Wikfeldt, M. Leetma, M. P. Ljungberg, A. Nilsson, and L. G. M. Pettersson J. Phys. Chem. B 113, 6246 (2009). Diffraction and IR/Raman Data Do Not Prove Tetrahedral Water M. Leetmaa, K. T. Wikfeldt, M. P. Ljungberg, M. Odelius, J. Swenson, A. Nilsson, and L. G. M. Pettersson J. Chem. Phys 129, 084502 (2008). High Resolution X-ray Emission Spectroscopy of Liquid Water: the Observation of Two Structural Motifs T. Tokushima, Y. Harada, O. Takahashi, Y. Senba, H. Ohashi, L.G.M. Pettersson, A. Nilsson, and S. Shin Chem. Phys. Lett. 460, 387 (2008). Are recent water models obtained by fitting diffraction data consistent with infrared/Raman and x-ray absorption spectra? M. Leetmaa, M. Ljungberg, H. Ogasawara, M. Odelius, L. -Å. Näslund, A. Nilsson and L. G. M. Pettersson J. Chem. Phys. 125, 244510 (2006). The Local Structure of Protonated Water M. Cavalleri, L. -Å. Näslund, D. C. Edwards, Ph. Wernet, H. Ogasawara, S. Myneni, L. Ojamäe, M. Odelius, A. Nilsson and L. G. M. Pettersson J. Chem. Phys. 124, 194508 (2006). The X-ray Absorption Spectrum of Liquid Water from Molecular Dynamics Simulations: Asymmetrical Model M. Odelius, M. Cavalleri, A. Nilsson and L. G. M. Pettersson Phys. Rev. B 73 (2006) 024205. Spectroscopic Characterization of Microscopic Hydrogen Bonding Disparities in Supercritical Water Ph. Wernet, D. Testemale, J.-L. Hazemann, R. Argoud, P. Glatzel, L. G. M. Pettersson, A. Nilsson and U. Bergmann J. Chem. Phys. 123 (2005) 154503. Half and Full Core Hole Approximations in Computed X-ray Absorption Spectra of Water M. Cavalleri, M. Odelius, D. Nordlund, A. Nilsson and L. G. M. Pettersson Phys. Chem. Chem. Phys. 15 (2005) 2854. X-ray Absorption Spectroscopy Measurements of Liquid Water L. -Å. Näslund, J. Luning, Y. Ufuktepe, H. Ogasawara, Ph. Wernet, U. Bergmann, L. G. M. Pettersson and A. Nilsson J. Phys. Chem. B 109 (2005) 13835. X-ray Absorption Spectroscopy Study of the Hydrogen Bond Network in the Bulk Water of Aqueous Solutions L. -Å. Näslund, D. C. Edwards, Ph. Wernet, U. Bergmann, H. Ogasawara, L. G. M. Pettersson, S. Myneni and A. Nilsson J. Phys. Chem. A 109 (2005) 5995. The Hydrogen Bond in Ice Probed by Soft X-ray Spectroscopy and Density Functional Theory A. Nilsson, H. Ogasawara, M. Cavelleri, D. Nordlund, M. Nyberg, Ph. Wernet and L. G. M. Pettersson J. Chem. Phys. 122 (2005) 154505. The Structure of the First Coordination Shell in Liquid Water Ph. Wernet, D. Nordlund, U. Bergmann, H. Ogasawara, M. Cavalleri, L. -Å. Näslund, T. K. Hirsch, L. Ojamäe, P. Glatzel, M. Odelius, L. G. M. Pettersson, and A. Nilsson Science 304 (2004) 995. Direct Evidence of Orbital Mixing Between Water and Solvated Transition Metal Ions: An Oxygen 1s XAS and DFT Study of Aqueous Systems L. -Å. Näslund, M. Cavalleri, H. Ogasawara, A. Nilsson, L. G.M. Pettersson, P. Wernet, D. C. Edwards, M. Sandström and S. Myneni J.Phys.Chem. A 107 (2003) 6869. X-ray Raman Spectroscopy at the Oxygen K Edge of Water and Ice: Implications on Local Structure Models U. Bergmann, Ph. Wernet, P. Glatzel, M. Cavalleri, L. G. M. Pettersson, A. Nilsson and S. P. Cramer Phys. Rev. B 66 (2002) 092107. The Interpretation of X-ray absorption Spectra of Water and Ice M. Cavalleri, H. Ogasawara, L. G. M. Pettersson and A. Nilsson Chem. Phys. Lett. 362 (2002) 363. Spectroscopic Evidence of Unique Hydrogen Bonding Structures in Liquid Water S. Myneni, Y. Luo, L. -Å. Näslund, L. Ojamae, H. Ogasawara, A. Pelmenschikov, Ph Wernet, P. Väterlein, C. Heske, Z. Hussein, L. G. M. Pettersson, and A. Nilsson J. Phys. Condens. Matter 14 (2002) 213.

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