SPring-8, the large synchrotron radiation facility

Date&Time: 15:00-16:30, 4 March 2004

Speaker: Dr. Laszlo Pusztai
Affiliation: Research Institute for Solid State Physics and Optics, Hungarian Academy of Sciences

Abstract
　　Difficulties concerning the determination of the atomic level structure of water are introduced. Diffraction data taken on (ambient) liquid water by several researchers over about 30 years are considered. Reverse Monte Carlo (RMC) modelling [1] is used first for selecting the most reliable structure factors. These data (2 neutron and 1 X-ray sets) were then applied for deriving (O-H, H-H and O-O) partial pair correlation functions by RMC [2]. These partials, particularly the O-H one, differ noticably from the ones most widely accepted in the literature (see, e.g., [3]).
　　As a next step, diffraction data on aqueous LiCl solutions [4] are modelled by RMC. Partial pair correlation functions could be determined, by RMC modelling, on the basis of one neutron and one X-ray total structure factor. Hydration of the ions, as well as changes in terms of the hydrogen bond network as a function of the salt concentration will be emphasised.

[1] McGreevy RL, Pusztai L, Molec. Simul. 1, 359 (1988)
[2] Pusztai L, Rhys. Rev. B 60, 11851 (1999)
[3] Soper AK, Bruni F, Ricci MA, J. Chem. Phys. 106, 247 (1997)
[4] Narten AH, Vaslow F, Levy HA, J. Chem. Phys. 58, 5017 (1973)