目的 对磷酸酯单体10-甲基丙烯酰氧癸二氢磷酸酯(MDP)提高四方相氧化锆与树脂间化学粘接的作用机制进行解释.方法 分别构建MDP、四方相氧化锆陶瓷晶体以及两者反应的数字模型,采用热力学方法对MDP分子与四方相氧化锆晶体簇相互作用的吉布斯自由能和平衡常数进行计算.结果 MDP与四方相氧化锆晶体簇可能发生单配位形式和双配位形式的结合,其吉布斯自由能分别为-147.761和-158.073 kJ·mol-1,说明MDP能够与四方相氧化锆晶体发生化学结合,平衡常数较高(4.95×1027)的双配位结合形式较平衡常数较低(7.72×1025)的单配位结合形式更为稳定.结论 MDP能够通过与四方相氧化锆陶瓷以双配位形式发生化学结合来提高其与树脂的粘接强度.%Objective To analyze chemical mechanism of bonding improvement of zirconia via 10-methacryloyloxydecyl dihydrogen phosphate (MDP) conditioning.Methods Various models were created for tetragonal zirconia crystals, molecular MDP, and MDP complex, and tetragonal zirconia crystal. Thermodynamic methods were used to analyze configuration between MDP and tetragonal zirconia crystal through calculation of their Gibbs free energy values and equilibrium constants.Results Two potential configurations (double- and single-coordinate) may occur between MDP and ZrO2crystal clusters. Thermodynamic calculations showed that -147.761 and -158.073 kJ·mol-1 Gibbs free energy were required to form single- and double-coordinate configurations; their negative signs indicate that reactions for both configurations can occur. Equilibrium constant for single-coordinate configuration was 7.72×1025, which was less than that of double-coordinate configuration (4.95×1027), suggesting that the latter was more stable.Conclusion MDP can spontaneously establish a double-coordinate configuration with zirconia.
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