Neutron diffraction study on molten salts and amorphous materials

本项目的目的是通过中子衍射测量和分子动力学模拟来研究熔盐的结构。下列项目已被阐明。研制了一种用于高腐蚀性熔盐中子衍射测量的镍金属电池。镍金属电池的大散射强度可以令人满意地从观测到的总强度中减去。2. 利用镍金属电池成功地对碱氢氧化物（LiOD、NaOD和KOD）进行了中子衍射测量。结构因子及其傅里叶变换表明，多原子离子具有有效离子半径。该电池也应用于熔融碳酸盐。3. 氢氧化锂熔体的分子动力学模拟揭示了Li^+和OH^-离子围绕OH^-离子的各向异性配位结构和熔体的三维框架结构。4. 将各向同性取代法应用于熔融硝酸铵和硝酸锂。

The purpose of the present project was to investigate structures of molten salts by neutron diffraction measurement and molecular dymanics simulation. The following items have been elucidated.1. A nickel metal cell has been developed for neutron diffraction measurement of highly corrosive molten salts. Large scattering intensities by the nickel metal cell could be satisfactorily subtracted from the observed total intensities. 2. Neutron diffraction measurements have been performed successfully for alkali hydroxides(LiOD, NaOD, and KOD) using nickel metal cell. The structure factors and their Fourier trnsformations reveal that the polyatomic ion can possess an effective ionic radius. The cell was also applied to molten carbonate. 3. Molecular dynamics simulation for molten lithium hydroxide elucidated anisotropic coordination structures of Li^+ and OH^- ions around an OH^- ion and three dimensional framework structures of the melt. 4. The isotropic substitution method has been applied to molten ammonium nitrate and lithium nitrate.