Investigation of the relation between basicity and enthalpy of mixing of multi-component silicate melts

多元硅酸盐熔体的碱度与混合热函关系的研究

• 批准号: 63470042
• 负责人: KAWAMURA Katsuyuki
• 金额: $ 2.3万
• 依托单位: HOKKAIDO UNIVERSITY, FACULTY OF SCIENCE
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for General Scientific Research (B)
• 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/en/grant/KAKENHI-PROJECT-63470042/
• 关键词: ELECTROCHEMICAL METHOD; CALORIMETRY; SILICATE; MOLECULAR DYNAMICS METHOD; OXIDE SOLUTION; BORATE; MIXING PROPERTY; REDOX PROPERTY; 電気化学; 酸化還元反応; 分子動力学シミュレーション

The following three studies on oxide melts are involved in this project.[1] The redox equilibria of Cr(VI)/Cr(III) in high temperature solution were investigated using electrochemical methods. It was suggested that the equilibrium potential of small contents of Cr ions could be a good measure of the basicity of multi-component oxide melts.[2] The high temperature microcalorimetry of pseudo-binary alkali borates (Na-K and Na-Cs) showed that the more different ion size of alkali ions gave more negative, asymmetric enthalpy of mixing. The possibility of the B-0 network reconstructing was suggested for the Na-Cs exchange.[3] The molecular dynamics simulations were carried out and reproduced the negative enthalpy of mixing for Na-K disilicate melt mixture. The relations between atomistic structure and mixing properties were revealed.The concurrent approach of experimental and computational studies is shown to be significantly effective for the study of high temperature oxide Solutions.

本项目涉及以下三项关于氧化物熔体的研究。[1]用电化学方法研究了Cr（VI）/Cr（III）在高温溶液中的氧化还原平衡。结果表明，低含量Cr离子的平衡电位可以很好地反映多组分氧化物熔体的碱度。[2]准二元碱金属硼酸盐（Na-K和Na-Cs）的高温微量热研究表明，碱金属离子的离子尺寸越大，混合焓越负，混合焓越不对称。提出了B-0网络重构的可能性。[3]采用分子动力学方法模拟了钠钾二硅酸盐熔体的负混合焓。揭示了原子结构与混合性质之间的关系，表明实验与计算并行的研究方法对于高温氧化物溶液的研究是十分有效的。

项目成果

Kawamura: "A Molecular dynamics simulation of Na_2O・2SiO_2-K_2O・2SiO_2 melts" J.Molecular Simulation.

Kawamura：“Na_2O·2SiO_2-K_2O·2SiO_2 熔体的分子动力学模拟”J.分子模拟。

K.Kawamura: "A Molecular Dynamics Simulation of Na_2O・2SiO_2-K_2O・2SiO_2 Melts." J.molecular Simulation.

K.Kawamura：“Na_2O·2SiO_2-K_2O·2SiO_2 熔体的分子动力学模拟。”J.分子模拟。

横川敏雄: "溶融けい酸塩に関する電気化学的研究" 岩石鉱物鉱床学会誌. 特別. 157-162 (1989)

横河俊夫：“熔融硅酸盐的电化学研究”，日本岩石矿床学会期刊，157-162（1989）。

Suzumura, et al.: "Voltammetric studies on redox reactions of Cr, Mn, Cu, Sb, and As ions in Na_2O-B_2O_3 melts" J.Faraday Society.

Suzumura 等人：“Na_2O-B_2O_3 熔体中 Cr、Mn、Cu、Sb 和 As 离子氧化还原反应的伏安研究”J.Faraday Society。

Q.Xu: "Molecular Dynamics Investigation of Na_2O-B_2O_3 Glasses." Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi. 97. 1416-1419 (1989)

Q.Xu：“Na_2O-B_2O_3 玻璃的分子动力学研究。”