混合溶剂对MDP与Y-TZP相互作用影响的热力学分析

doi:10.13701/j.cnki.kqyxyj.2021.08.015

口腔医学研究 ›› 2021, Vol. 37 ›› Issue (8): 741-745.DOI: 10.13701/j.cnki.kqyxyj.2021.08.015

混合溶剂对MDP与Y-TZP相互作用影响的热力学分析

廖梦圆^1,2,3, 陈晨^2,3,4, 谢海峰^1,2,3*

1. 南京医科大学附属口腔医院修复科江苏南京 210029;
2. 江苏省口腔疾病研究重点实验室江苏南京 210029;
3. 江苏省口腔转化医学工程研究中心江苏南京 210029;
4. 南京医科大学附属口腔医院牙体牙髓科江苏南京 210029

发布日期:2021-08-11
通讯作者: 谢海峰,E-mail: hfxie@njmu.edu.cn
作者简介:廖梦圆(1994~ ),女,福建龙岩人,硕士,主要从事口腔修复学研究工作。
基金资助:
国家自然科学基金(编号:81970927)江苏高校优势学科建设工程资助项目(编号:2018-87)江苏省自然科学基金(编号:BK20191348)江苏省卫生健康委医学科研项目(编号:M2020066)

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

LIAO Mengyuan^1,2,3, CHEN Chen^2,3,4, XIE Haifeng^1,2,3*

1. Department of Prosthodontics, The Affiliated Stomatological Hospital of Nanjing Medical University, Nanjing 210029, China;
2. Jiangsu Province Key Laboratory of Oral Diseases,Nanjing 210029,China;
3. Jiangsu Province Engineering Research Center of Stomatological Translational Medicine, Nanjing 210029, China;
4. Department of Endodontics, The Affiliated Stomatological Hospital of Nanjing Medical University,Nanjing 210029,China

Published:2021-08-11

摘要/Abstract

摘要： 目的: 溶剂是MDP和Y-TZP之间形成“P-O-Zr”键的必要条件,考察不同比例的乙醇/丙酮混合溶剂对MDP与Y-TZP相互作用的影响,为粘接产品开发选择溶剂提供依据。方法: 分别构建MDP分子、四方相氧化锆晶体(Zr₄O₈簇)、MDP-Zr₄O₈的化学模型,使用分层计算方法对两者间的相互作用进行研究。在不同溶剂环境中(乙醇、丙酮的体积分数比分别为10∶0、9∶1、8∶2、7∶3、6∶4),采用热力学方法计算相互作用的吉布斯自由能和平衡常数。结果: 总反应的吉布斯自由能分别为-204.43、-206.07、-207.72、-209.35、-210.96 kJ/mol,平衡常数分别为0.68×10³⁶、1.32×10³⁶、2.56×10³⁶、4.96×10³⁶、9.50×10³⁶,说明MDP与Y-TZP在这些溶液环境中均能发生化学结合,且随丙酮浓度升高MDP与Y-TZP之间相互作用越大。结论: 丙酮溶剂环境促进了MDP与Y-TZP之间的配位,从而提高了“P-O-Zr”键的强度。

关键词: 量子化学, 氧化锆, 磷酸酯单体, 溶剂

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

廖梦圆, 陈晨, 谢海峰. 混合溶剂对MDP与Y-TZP相互作用影响的热力学分析[J]. 口腔医学研究, 2021, 37(8): 741-745.

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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混合溶剂对MDP与Y-TZP相互作用影响的热力学分析

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

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