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

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。

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.