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Structure of water from ambient to 4 GPa revealed by energy-dispersive X-ray diffraction combined with empirical potential structure refinement modeling

エネルギー分散型X線回折と経験ポテンシャル構造精密化を組合せることによって得られた常圧から4GPaまでの水の構造

山口 敏男*; 藤村 恒児*; 内 和哉*; 吉田 亨次*; 片山 芳則

Yamaguchi, Toshio*; Fujimura, Koji*; Uchi, Kazuya*; Yoshida, Koji*; Katayama, Yoshinori

実験室のX線回折計を用いた水のエネルギー分散型X線回折測定を、298K/30MPa, 473K/30MPa and 573K/30MPaの熱力学条件下で行った。対分布関数,配位数,3次元空間密度関数の温度圧力変化から水素結合の特徴を明らかにするために、これらのX線構造因子と、過去にシンクロトロンX線を用いて298K/1GPa, 473K/0.35GPa and 486K/4GPaで測定されたものに対して、経験ポテンシャル構造精密化(EPSR)によるモデル化を適用した。圧力や温度によって、どの程度、水素結合ネットワークが影響を受けるか明らかになった。

X-ray diffraction measurements in an energy-dispersive mode have been made on water under various thermodynamic conditions of 298 K/30 MPa, 473 K/30 MPa and 573 K/30 MPa on a laboratory X-ray diffractometer. All the X-ray structure factors as well as those of water already measured at 298 K/1 GPa, 473 K/0.35 GPa and 486 K/4 GPa by using synchrotron X-ray radiation were subjected to empirical potential structure refinement (EPSR) modeling to reveal the detailed hydrogen bonding features in terms of partial pair correlation function, coordination number and three-dimensional spatial density function as a function of temperature and pressure. It has been shown to what extent the tetrahedral hydrogen-bonded network of water is perturbed by pressure and temperature.

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パーセンタイル:61.14

分野:Chemistry, Physical

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