Chemical Affinity of 10-methacryloyloxydecyl Dihydrogen Phosphate to Dental Zirconia in Different Mixed Solvents: Thermodynamic Calculation and Analysis

doi:10.13701/j.cnki.kqyxyj.2021.08.015

Abstract

Abstract: Objective: To analyze the chemical affinity of 10-MDP to Y-TZP in different ratios of ethanol/acetone mixed solvent conditions. Methods: Various models were created for molecular MDP, tetragonal zirconia crystals, and MDP-Zr₄O₈ system. Configurations of these models were undertaken using the "Our-own N-layered integrated molecular orbital and molecular mechanics" (ONIOM) method. Interactions between MDP and Zr₄O₈ clusters were analyzed by calculation of their Gibbs free energy values and equilibrium constants in different solvent conditions (ethanol and acetone volume ratio were 10∶0,9∶1,8∶2,7∶3,6∶4). Results: Gibbs free energy (kJ/mol) of total reaction between MDP and Zr₄O₈ clusters were -204.43, -206.07, -207.72, -209.35, and -210.96 kJ/mol. The negative signs indicated that reactions could occur in different solvent conditions. Equilibrium constant of total reaction were 0.68×10³⁶, 1.32×10³⁶, 2.56×10³⁶, 4.96×10³⁶, and 9.50×10³⁶ in different solvent conditions, suggesting that the latter was more stable. Conclusion: Acetone solvent conditions promote coordination between MDP and Y-TZP, thereby increasing the strength of the "P-O-Zr" bond.

Key words: quantum chemistry, zirconia, phosphate monomer, solvent

LIAO Mengyuan, CHEN Chen, XIE Haifeng. Chemical Affinity of 10-methacryloyloxydecyl Dihydrogen Phosphate to Dental Zirconia in Different Mixed Solvents: Thermodynamic Calculation and Analysis[J]. Journal of Oral Science Research, 2021, 37(8): 741-745.

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