Yamaguchi Akiko, Nagata Kojiro, Kobayashi Keita, Tanaka Kazuya, Kobayashi Tohru, Tanida Hajime, Shimojo Kojiro, Sekiguchi Tetsuhiro, Kaneta Yui, Matsuda Shohei, Yokoyama Keiichi, Yaita Tsuyoshi, Yoshimura Takashi, Okumura Masahiko, Takahashi Yoshio
Center for Computational Science and e-Systems, Japan Atomic Energy Agency, 148-4 Kashiwanoha Campus, 178-4 Wakashiba, Kashiwa, Chiba 277-0871, Japan.
Advanced Science Research Center, Japan Atomic Energy Agency, 2-4 Shirakata, Tokai-mura, Naka-gun, Ibaraki 319-1195, Japan.
iScience. 2022 Jul 19;25(8):104763. doi: 10.1016/j.isci.2022.104763. eCollection 2022 Aug 19.
Radium is refocused from the viewpoint of an environmental pollutant and cancer therapy using alpha particles, where it mainly exists as a hydrated ion. We investigated the radium hydration structure and the dynamics of water molecules by extended X-ray absorption fine structure (EXAFS) spectroscopy and molecular dynamics (AIMD) simulation. The EXAFS experiment showed that the coordination number and average distance between radium ion and the oxygen atoms in the first hydration shell are 9.2 ± 1.9 and 2.87 ± 0.06 Å, respectively. They are consistent with those obtained from the AIMD simulations, 8.4 and 2.88 Å. The AIMD simulations also revealed that the water molecules in the first hydration shell of radium are less structured and more mobile than those of barium, which is an analogous element of radium. Our results indicate that radium can be more labile than barium in terms of interactions with water.
镭从环境污染物和使用α粒子的癌症治疗的角度被重新审视，它主要以水合离子的形式存在。我们通过扩展X射线吸收精细结构（EXAFS）光谱和分子动力学（AIMD）模拟研究了镭的水合结构和水分子的动力学。EXAFS实验表明，镭离子与第一水合层中氧原子之间的配位数和平均距离分别为9.2±1.9和2.87±0.06 Å。它们与AIMD模拟得到的结果8.4和2.88 Å一致。AIMD模拟还表明，镭第一水合层中的水分子比钡（镭的同族元素）的水分子结构更少且流动性更强。我们的结果表明，就与水的相互作用而言，镭比钡更不稳定。
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