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

本项目涉及氧化物熔体的三个方面的研究。[1]用电化学方法研究了高温溶液中铬(VI)/铬(III)的氧化还原平衡。提出少量铬离子的平衡电势可以很好地衡量多组分氧化物熔体的碱度。[2]拟二元碱性硼酸盐(Na-K和Na-Cs)的高温微量热表明，碱性离子的离子大小越不同，混合的负焓越大，不对称混合热越大。为Na-Cs交换提出了B-0网络重构的可能性。[3]对Na-K二硅酸盐熔体混合物进行了分子动力学模拟，再现了混合的负热。揭示了原子结构与混合性质之间的关系，实验和计算并行的方法对于高温氧化物溶液的研究是非常有效的。

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.