粘接是弥补氧化锆全瓷材料低温老化效应、降低修复体临床碎裂几率的重要途径。提高氧化锆陶瓷的粘接性能主要通过表面处理来实现。相对传统表面处理来讲，磷酸酯单体调节因操作简便并且不加剧氧化锆陶瓷的低温老化效应而备受关注。然而，尽管研究已经发现磷酸基团是磷酸酯单体分子中的活性基团，但其具体作用机理仍不清楚。为何磷酸基团在磷酸中无法与氧化锆反应而在磷酸酯单体中却可以，为何不同分子结构的磷酸酯单体提高氧化锆粘结的效果也会不一样，诸如此类的问题当前的研究仍无法正面解释。10-MDP分子是当前磷酸酯单体中最经典、应用时间最长、最具代表性的一种，其有效性已经获得公认。本课题拟通过建立10-MDP分子与氧化锆晶体吸附的数字模型来研究该分子中磷酸基团断裂、构建化学键的过程以及分子结构变化对此过程的影响，从而能够深入了解磷酸酯单体调节氧化锆陶瓷的基本作用机理，突破现有的研究瓶颈。

Zirconia owns high mechanical strength compared to other all ceramic materials, however, low temperature degradation, which leading to a decreasing of strength, is a fatal flaw for long-term clinical performance of zirconia restorations. Bonding improvement of zirconia is an important way to prevent cracking, which can be realized through surface treatments. However, zirconia receive conventional surface treatments would be more susceptible to low temperature degradation for producing stress and high temperature in the procedure. How to improve bonding of zirconia without low temperature degradation worsening is a question worth considering. Presently, conditioning of zirconia with phosphate ester monomers attracts a lot of attention for the advantages of easy handling and little effect to low temperature degradation. Although phosphate group is usually considered to be the active group of a phosphate ester monomer, unfortunately, its chemical mechanism is still not clear. Why phosphate group in phosphate ester monomer provide function of chemical modification of zirconia while the one in phosphate acid can not? Why phosphate groups in different phosphate ester monomers with different molecular structures provide different effects for bonding improvement of zirconia? These kinds of questions still can not be covered by previous studies. Among all the phosphate ester monomers, 10-MDP is the most classical one, which has been used for a longer time compared to the other ones. In current study, chemical mechanism of conditioning of zirconia with 10-MDP would be studied through modeling and computing via theoretical chemistry method. Furthermore, stability of chemical bonds between phosphate groups in various changed structure 10-MDP molecules and zirconia would be analyzed. The research would be more helpful for optimizing molecular structure of phosphate ester monomers and developing stronger modification ability of phosphate ester monomers to zirconia bonding surface.