Extended X-ray absorption fine structure spectroscopy measurements and ab initio molecular dynamics simulations reveal the hydration structure of the radium(II) ion

被引：18

作者：

Yamaguchi, Akiko ^{[1
,2
,3
,4
]}

Nagata, Kojiro ^{[5
]}

Kobayashi, Keita ^{[1
]}

Tanaka, Kazuya ^{[2
]}

Kobayashi, Tohru ^{[4
]}

Tanida, Hajime ^{[4
]}

Shimojo, Kojiro ^{[4
]}

Sekiguchi, Tetsuhiro ^{[4
]}

Kaneta, Yui ^{[4
]}

Matsuda, Shohei ^{[4
]}

Yokoyama, Keiichi ^{[4
]}

Yaita, Tsuyoshi ^{[4
]}

Yoshimura, Takashi ^{[5
]}

Okumura, Masahiko ^{[1
]}

Takahashi, Yoshio ^{[3
]}

机构：

[1] Japan Atom Energy Agcy, Ctr Computat Sci & E Syst, 148-4 Kashiwanoha Campus,178-4 Wakashiba, Kashiwa, Chiba 2770871, Japan

[2] Japan Atom Energy Agcy, Adv Sci Res Ctr, 2-4 Shirakata, Tokai, Ibaraki 3191195, Japan

[3] Univ Tokyo, Grad Sch Sci, Dept Earth & Planetary Sci, Bunkyo Ku, 7-3-1 Hongo, Tokyo 1130033, Japan

[4] Japan Atom Energy Agcy, Mat Sci Res Ctr, 2-4 Shirataka, Tokai, Ibaraki 3191195, Japan

[5] Osaka Univ, Radioisotope Res Ctr, Inst Radiat Sci, 2-4 Yamadaoka, Suita, Osaka 5650871, Japan

来源：

ISCIENCE | 2022年 / 25卷 / 08期

关键词：

ALKALINE-EARTH CATIONS; DISSOLUTION KINETICS; CRYSTAL-STRUCTURE; GROUNDWATER; BARIUM; WATER; COPRECIPITATION; APPROXIMATION; GEOCHEMISTRY; STRONTIUM;

D O I：

10.1016/j.isci.2022.104763

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

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 ab initio molecular dynamics (AIMD) simulation. The EXAFS experiment showed that the co-ordination 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 angstrom, respectively. They are consistent with those obtained from the AIMD simulations, 8.4 and 2.88 angstrom. 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.

引用

页数：12

共 64 条

[41] Unraveling the Hydration Properties of the Ba2+ Aqua Ion: the Interplay of Quantum Mechanics, Molecular Dynamics, and EXAFS Spectroscopy [J].