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SPring-8 セミナー(第113回)

副題/演題 On the structure of liquid water and aqueous solutions
開催期間 2004年03月04日
開催場所 SPring-8 原研放射光物性研究棟 4階中会議室
主催 (財)高輝度光科学研究センター
形式 レクチャー(講演)
分野 物質科学
概要

日   時 : 2004年3月4日 15:00-16:30

講演者 : Dr. Laszlo Pusztai
所   属 : Research Institute for Solid State Physics and Optics, Hungarian Academy of Sciences

講演要旨
  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)

問い合わせ先 水木 純一郎 (PHS 3902) (財)高輝度光科学研究センター 利用研究促進部門
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最終変更日 2006-04-08 17:01