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溶液结构的同步辐射反射法研究——径向分布函数解析
引用本文:房艳,;周永全,;朱发岩,;戈海文,;房春晖.溶液结构的同步辐射反射法研究——径向分布函数解析[J].盐湖研究,2014(3):38-44.
作者姓名:房艳  ;周永全  ;朱发岩  ;戈海文  ;房春晖
作者单位:[1]中国科学院青海盐湖研究所,青海西宁810008; [2]中国科学院大学,北京100049
摘    要:报道由硫酸钠水溶液实验径向分布函数通过理论模型计算,解析溶液结构参数的方法。其中包括建立理论结构模型的基本依据,专用KURLVR程序使用和结构参数最小二乘精修,以及高斯多峰拟合等实用方法,最终给出能够阐述溶液本质的微观结构参数。结果表明,硫酸钠溶液中水合Na+有2个水合层,第一水合层Na+-OH2(I)距离为0.243 nm,配位数6.0;第二水合层距离为0.448 nm,配位数为13.3;SO2-4存在第一水合层,SO2-4-H2O距离为0.374 nm,配位数为9.1;水合硫酸根原子团中氧原子与水分子的作用距离和配位数按OS-W(1)、OS-W(2)、OS-W(3)、OS-W(4),距离依次为0.283、0.322、0.375和0.486 nm,配位数除OS-W(2)为12.9,其余都在8左右;除此之外溶液中还存在NaOSO-3接触离子对,Na-S距离为0.348 nm,配位数0.20,与晶体结构比较证实SO2-4以单齿形式配位到Na+;水共享离子对Na+-W-SO2-4中Na-S距离精修为0.491 nm,配位数0.62。精修的R因子为0.16,表明获得了很好的精修结果。

关 键 词:径向分布函数  同步辐射  硫酸钠  液体结构

A Synchrotron Radiation Reflection Study of the Solution Structure ——Analysis of the Radial Distribution Function
FANG Yan;ZHOU Yong-quan;ZHU Fa-yan;GE Hai-wen;FANG Chun-hui;.A Synchrotron Radiation Reflection Study of the Solution Structure ——Analysis of the Radial Distribution Function[J].Journal of Salt Lake Research,2014(3):38-44.
Authors:FANG Yan;ZHOU Yong-quan;ZHU Fa-yan;GE Hai-wen;FANG Chun-hui;
Affiliation:FANG Yan , ZHOU Yong-quan, ZHU Fa-yan, GE Hai-wen , FANG Chun-hui ( 1. Qinghai Institute of Salt Lakes, Chinese Academy of Sciences, Xining, 810008, China ; 2. Graduate University of Chinese Academy Sciences, Beijing, 100049, China )
Abstract:The accurate measurement and data correction of sodium sulfate solution structure to obtain the radial distribution function by X-ray scattering with the five-circle goniometer in 4W1C beam line of Beijing Synchrotron Radiation Facility. The least squares refinement of structural parameters results show that the first hydration shell distance of Na+ -OH2 (I) is 0. 243 nm,the hydration number is 6.0. The second hydration distance is 0. 448 nm and the hydration number is 13.3. Sulfate ion SO4^2- has the first hydration layer,the hydration distance of SO4^2--H2O is 0. 374 nm,the coordination number(CN) is 9. 1. The distance and CN of oxygens in SO2- with H20, Os-W(1), OS-W(2), OS-W(3)and Os-W(4), are 0. 283, 0. 322,0. 375 and 0. 486 nm respectively,and their CN 8.0 except the CN of OS-W(2) 12.9. Contact ion pairs NaOSO3- also exists in the solution, the Na - S distance is 0. 348 nm, and the CN is 0. 20. Compared the structure with the crysta] structure, the authors confirmed that SO4^2- anion coordinated with Na + ions in the mono-dentate form. The Na-S distance of water sharing ions Na+-W-SO4^2- is 0. 491 nm, CN is 0. 62. The final R factor of the refinement reached to 0. 16 ,which demonstrates a satisfactory calculation results.
Keywords:Radial distribution function  Synchrotron radiation  Sodium sulfate  Liquid structure
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