Neutron diffraction study on molten salts and amorphous materials

熔盐和非晶材料的中子衍射研究

• 批准号: 63044044
• 负责人: OKADA Isao
• 金额: $ 2.43万
• 依托单位: Tokyo Institute of Technology
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Overseas Scientific Survey.
• 财政年份: 1988
• 资助国家: 日本
• 起止时间: 1988 至 1989
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-63044044/
• 关键词: Neutron diffraction; Isotropic substitution; Molecular dynamics simulation; Molten salt; Hydroxide; Carbonate; Nitrate

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.

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。

项目成果

A.K.Adya: "Structural study of molten ammonium nitrate by isotropic substitution on the nitrogen of ND_4^+ and NO_3^-." ISIS Ann.Rep.A54 (1989)

A.K.Adya：“通过对 ND_4^ 和 NO_3^- 的氮进行各向同性取代来研究熔融硝酸铵的结构。”

A.Endoh: "Structural study on molten(^7Li,K)Cl and(^7Li,Na,K)Cl of eutectic composition by pulsed neutron diffraction." Z.Naturforsch.43a. 961-964 (1988)

A.Endoh：“通过脉冲中子衍射对熔融 (^7Li,K)Cl 和 (^7Li,Na,K)Cl 共晶成分进行结构研究。”

S.Okazaki: "Li^+-OH^- intra- and interionic interactions derived from decomposition of ab initio three body force." J.Chem.Phys.90. 5595-5605 (1989)

S.Okazaki：“Li^ -OH^- 离子内和离子间相互作用源自从头算三体力的分解。”

N.Ohtori: "Pulsed neutron diffraction study on molten NaOD structure using a nickel metal cell." J.Phys.Condesed Matter.

N.Ohtori：“使用镍金属电池对熔融 NaOD 结构进行脉冲中子衍射研究。”

岡田勲: "分子シミュレ-ション入門" 海文堂, 227 (1989)

Isao Okada：《分子模拟导论》 Kaibundo，227 (1989)