West China Journal of Stomatology ›› 2017, Vol. 35 ›› Issue (2): 145-149.doi: 10.7518/hxkq.2017.02.007

• Orginal Article • Previous Articles     Next Articles

Establishment and mechanisms of chemical interaction between phosphate monomer and zirconia model

Zhicen Lu1,2(), Haifeng Xie1,2, Feimin Zhang1,2, Huaiqin Zhang1,2, Chen Chen2,3()   

  1. 1. Dept. of Prosthetics, Affiliated Hospital of Stomatology, Nanjing Medical University, Nanjing 210029, China
    2. Jiangsu Key Laboratory of Oral Diseases, Nanjing Medical University, Nanjing 210029, China
    3. Dept. of Conservative Dentistry and Endodontics, Affiliated Hospital of Stomatology, Nanjing Medical University, Nanjing 210029, China
  • Received:2016-07-16 Revised:2016-10-08 Online:2017-04-01 Published:2017-04-01
  • Supported by:
    The National Natural Science Foundation of China (81400539);Priority Academic Program Development of Jiangsu Higher Education Institutions (2014-37);Natural Science Foundation of Jiangsu Province (BK20150998, BK20140913);Natural Science Foundation for Jiangsu Higher Education Institutions (15KJB320003)


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 ZrO2 crystal 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.

Key words: quantum chemistry, reaction mechanism, zirconia, bonding, phosphate monomer, primer

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