A novel interfacial thermodynamic model for predicting solubility of nanoparticles coated by stabilizers

doi:10.1016/j.cjche.2020.10.034

中国化学工程学报 ›› 2021, Vol. 29 ›› Issue (3): 103-112.DOI: 10.1016/j.cjche.2020.10.034

• Special Issue on Frontiers of Chemical Engineering Thermodynamics • 上一篇下一篇

A novel interfacial thermodynamic model for predicting solubility of nanoparticles coated by stabilizers

Kai Ge¹, Yuanhui Ji¹, Xiaohua Lu²

1 Jiangsu Province Hi-Tech Key Laboratory for Biomedical Research, School of Chemistry and Chemical Engineering, Southeast University, Nanjing 211189, China;
2 Key Laboratory of Material and Chemical Engineering, Nanjing Tech University, Nanjing 211816, China

收稿日期:2020-08-26 修回日期:2020-10-27 出版日期:2021-03-28 发布日期:2021-05-13
通讯作者: Yuanhui Ji
基金资助:
This research received funding from the National Natural Science Foundation of China (21776046, 21978047), the Fundamental Research Funds for the Central Universities (2242020K40033), and the Six Talent Peaks Project in Jiangsu Province (XCL-079).

A novel interfacial thermodynamic model for predicting solubility of nanoparticles coated by stabilizers

Kai Ge¹, Yuanhui Ji¹, Xiaohua Lu²

1 Jiangsu Province Hi-Tech Key Laboratory for Biomedical Research, School of Chemistry and Chemical Engineering, Southeast University, Nanjing 211189, China;
2 Key Laboratory of Material and Chemical Engineering, Nanjing Tech University, Nanjing 211816, China

Received:2020-08-26 Revised:2020-10-27 Online:2021-03-28 Published:2021-05-13
Contact: Yuanhui Ji
Supported by:
This research received funding from the National Natural Science Foundation of China (21776046, 21978047), the Fundamental Research Funds for the Central Universities (2242020K40033), and the Six Talent Peaks Project in Jiangsu Province (XCL-079).

摘要/Abstract

摘要： To improve the stability of nanoparticles in aqueous solution, polymer or surfactant, etc. are often added in solutions during the preparation process of nanoparticles, which can induce new interfaces that influence the solubility of nanoparticles. In this work, a novel interfacial thermodynamic model for describing the Gibbs energy of the nanoparticles coated by stabilizers was proposed to predict the solubility of nanoparticles. Within the developed model, the activity coefficient of nano metal system was determined by Davies model and that of nano drug system by Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT). The Gibbs energy of the interface was established as a function of molecular parameters via the application for nano metal system. Furthermore, the model was further used to predict the solubility of nano drugs itraconazole, fenofibrate, and griseofulvin. It was found that the Gibbs energy of the interface plays an important role especially when the radius of nano metal is less than 40 nm, and the developed model can predict the solubility of nano drug with high accuracy in comparison with the experimental data as well as predict the changing trend of solubility of nano drugs that increases as the particle size decreases. Meanwhile, the stabilization mechanism of stabilizers on nano drugs was studied which provided theoretical guidance for the selection of polymer or surfactant stabilizer. These findings showed that the developed model can provide a reliable prediction of the solubility of nanoparticles and help to comprehend the stabilization mechanism of the stabilizers on nano drugs with different particle sizes, which is expected to provide important information for the design of nano drugs formulations.

关键词: Nanoparticles, Solubility, Gibbs energy of the interface, PC-SAFT, Molecular parameters

Abstract: To improve the stability of nanoparticles in aqueous solution, polymer or surfactant, etc. are often added in solutions during the preparation process of nanoparticles, which can induce new interfaces that influence the solubility of nanoparticles. In this work, a novel interfacial thermodynamic model for describing the Gibbs energy of the nanoparticles coated by stabilizers was proposed to predict the solubility of nanoparticles. Within the developed model, the activity coefficient of nano metal system was determined by Davies model and that of nano drug system by Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT). The Gibbs energy of the interface was established as a function of molecular parameters via the application for nano metal system. Furthermore, the model was further used to predict the solubility of nano drugs itraconazole, fenofibrate, and griseofulvin. It was found that the Gibbs energy of the interface plays an important role especially when the radius of nano metal is less than 40 nm, and the developed model can predict the solubility of nano drug with high accuracy in comparison with the experimental data as well as predict the changing trend of solubility of nano drugs that increases as the particle size decreases. Meanwhile, the stabilization mechanism of stabilizers on nano drugs was studied which provided theoretical guidance for the selection of polymer or surfactant stabilizer. These findings showed that the developed model can provide a reliable prediction of the solubility of nanoparticles and help to comprehend the stabilization mechanism of the stabilizers on nano drugs with different particle sizes, which is expected to provide important information for the design of nano drugs formulations.

Key words: Nanoparticles, Solubility, Gibbs energy of the interface, PC-SAFT, Molecular parameters

Kai Ge, Yuanhui Ji, Xiaohua Lu. A novel interfacial thermodynamic model for predicting solubility of nanoparticles coated by stabilizers[J]. 中国化学工程学报, 2021, 29(3): 103-112.

Kai Ge, Yuanhui Ji, Xiaohua Lu. A novel interfacial thermodynamic model for predicting solubility of nanoparticles coated by stabilizers[J]. Chinese Journal of Chemical Engineering, 2021, 29(3): 103-112.

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A novel interfacial thermodynamic model for predicting solubility of nanoparticles coated by stabilizers

A novel interfacial thermodynamic model for predicting solubility of nanoparticles coated by stabilizers

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