分子動力学法を用いた臭化リチウム水溶液のEXAFS(広域X線吸収微細構造)解析

概要

論文の詳細を見る
Structural investigation of absorbents at the molecular level is of very importance for the knowledge of their solubility. The EXAFS measurements of LiBr aqueous solutions with different concentration and with another cation, such as potassium ion, K^+ or calcium ion, Ca^<2+>, were carried out, X-ray absorption spectra at the bromine K edge were recorded for these solutions. Hydration number around Br^- was obtained from these spectra by means of the curve-fitting method. The results showed that the hydration number around Br^-was different with the concentration of the solution, and it changed when other cations were added to the solution. The same results were obtained from the molecular dynamics (MD) simulation, and the hydration number around Br^- can be reasonably explained by taking long-range structure into account.
一般社団法人日本機械学会の論文
1997-11-25