Dissolution behavior, thermodynamic and kinetic analysis of malonamide by experimental measurement and molecular simulation

doi:10.1016/j.cjche.2022.03.012

中国化学工程学报 ›› 2023, Vol. 53 ›› Issue (1): 260-269.DOI: 10.1016/j.cjche.2022.03.012

• Full Length Article • 上一篇下一篇

Dissolution behavior, thermodynamic and kinetic analysis of malonamide by experimental measurement and molecular simulation

Peng Yang¹, Shengzhe Jia¹, Yan Wang², Zongqiu Li¹, Songgu Wu¹, Jingkang Wang¹, Junbo Gong¹

1. School of Chemical Engineering and Technology, State Key Laboratory of Chemical Engineering, Tianjin University, Tianjin 300072, China;
2. School of Pharmaceutical Sciences (Shandong Analysis and Testing Center), Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, China

收稿日期:2021-10-11 修回日期:2022-03-06 出版日期:2023-01-28 发布日期:2023-04-08
通讯作者: Songgu Wu,E-mail:wusonggu@tju.edu.cn
基金资助:
This work was financially supported by the Innovative Group Project of China (21621004) and Demonstration Project of Integration of Science, Education and Industry in Qilu University of Technology (2020KJC-ZD09).

Dissolution behavior, thermodynamic and kinetic analysis of malonamide by experimental measurement and molecular simulation

Peng Yang¹, Shengzhe Jia¹, Yan Wang², Zongqiu Li¹, Songgu Wu¹, Jingkang Wang¹, Junbo Gong¹

1. School of Chemical Engineering and Technology, State Key Laboratory of Chemical Engineering, Tianjin University, Tianjin 300072, China;
2. School of Pharmaceutical Sciences (Shandong Analysis and Testing Center), Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, China

Received:2021-10-11 Revised:2022-03-06 Online:2023-01-28 Published:2023-04-08
Contact: Songgu Wu,E-mail:wusonggu@tju.edu.cn
Supported by:
This work was financially supported by the Innovative Group Project of China (21621004) and Demonstration Project of Integration of Science, Education and Industry in Qilu University of Technology (2020KJC-ZD09).

摘要/Abstract

摘要： In this study, the solid structure, dissolution behavior, thermodynamic properties and nucleation kinetics of malonamide were explored. Firstly, the Hirshfeld surface analysis and molecular electrostatic potential surface were plotted to reveal the percentage contribution of various intermolecular contacts and location of the strongest hydrogen bond. Next, the solubility of malonamide in 12 solvents was determined by dynamic method at temperatures from 278.15 K to 318.15 K. Four thermodynamic models were applied to analyze solubility results. In addition, the thermodynamic properties were calculated to further analyze and discuss the dissolution behavior of malonamide. Moreover, the physicochemical properties of solvents were explored to express the solvent effects. The results illustrate “like dissolves like”, “mass transfer” and “solvent–solute interaction” rules play the synergistic effects on the dissolution process. The molecular dynamic simulation, including radial distribution function analysis and solvent free energy, was used to further explain the dissolution behavior. At last, the nucleation rate and effective interfacial energy in methanol solvent was measured and calculated to reveal the nucleation behaviour.

关键词: Malonamide, Solubility, Thermodynamic properties, Molecular simulation, Nucleation rate

Abstract: In this study, the solid structure, dissolution behavior, thermodynamic properties and nucleation kinetics of malonamide were explored. Firstly, the Hirshfeld surface analysis and molecular electrostatic potential surface were plotted to reveal the percentage contribution of various intermolecular contacts and location of the strongest hydrogen bond. Next, the solubility of malonamide in 12 solvents was determined by dynamic method at temperatures from 278.15 K to 318.15 K. Four thermodynamic models were applied to analyze solubility results. In addition, the thermodynamic properties were calculated to further analyze and discuss the dissolution behavior of malonamide. Moreover, the physicochemical properties of solvents were explored to express the solvent effects. The results illustrate “like dissolves like”, “mass transfer” and “solvent–solute interaction” rules play the synergistic effects on the dissolution process. The molecular dynamic simulation, including radial distribution function analysis and solvent free energy, was used to further explain the dissolution behavior. At last, the nucleation rate and effective interfacial energy in methanol solvent was measured and calculated to reveal the nucleation behaviour.

Key words: Malonamide, Solubility, Thermodynamic properties, Molecular simulation, Nucleation rate

Peng Yang, Shengzhe Jia, Yan Wang, Zongqiu Li, Songgu Wu, Jingkang Wang, Junbo Gong. Dissolution behavior, thermodynamic and kinetic analysis of malonamide by experimental measurement and molecular simulation[J]. 中国化学工程学报, 2023, 53(1): 260-269.

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Dissolution behavior, thermodynamic and kinetic analysis of malonamide by experimental measurement and molecular simulation

Dissolution behavior, thermodynamic and kinetic analysis of malonamide by experimental measurement and molecular simulation

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