水解-水热体系中同质异构TiO2纳米晶生成机理的分子模拟研究

在实验研究的基础上,采用分子模拟的方法,对在水解-水热体系中TiO2纳米颗粒晶相生成原理进行了系统的模拟计算和建模研究,文章介绍了分子模拟软件Hyperchem的计算方法,建立了钛离子水解过程和能量分布模型,利用模拟计算和模型,直观和定量分析了水解中间产物、水热晶化过程以及最终产物间的关系。研究了pH值对同质异构相成因的影响机理;静电场作用对同质异构相生成的影响。考察了水合络离子的连接方式,指出顶角连接与棱边连接保持到最终产物的结构中。从能量的角度揭示了同质异构TiO2晶型成因。

COMPUTATION RESEARCHES OF MOLECULAR SIMULATION ON THE PRINCIPLE OF PRODUCING TAUTOMERISM TiO2 NANOMETER CRYSTAL IN HYDROLYTIC-HYDROTHERMAL SYSTEM

Based on the experimental study foundation, the article uses the method of molecularsimulation conducted systematic computation researches on the principle of producing TiO2 nanometer crystalin hydrolytic - hydrothermal system. The article introducted the molecular simulation software Hyperchemcomputational method, established the titanium ion hydrolisis prodceure and the energy distribution model.By using analog computation and modelling, the hydrolisis intermediary product, relations between the waterhot crystallization procedure as well as the end product have been viewed and quantitatively analysised. Stueiesof the PH value influence to the tautomerism origin have also been done. The article has shown theuniqueness of the final product was caused. It inspected the way the hydration complex ion was connected,proved the vertex angle connection or the arris connection maintains to the final product structure. In termsof the energy, the origin of tautomerism TiO2 crystal has been revealed.