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

Peng Yang; Shengzhe Jia; Yan Wang; Zongqiu Li; Songgu Wu; Jingkang Wang; Junbo Gong

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

Full Length Article | Updated：2026-01-06

- 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
- 中国化学工程学报（英文版） 2023年53卷第1期页码：260-269
- Affiliations：
  
  1. School of Chemical Engineering and Technology, State Key Laboratory of Chemical Engineering, Tianjin University,Tianjin,China,300072
  2. School of Pharmaceutical Sciences (Shandong Analysis and Testing Center), Qilu University of Technology (Shandong Academy of Sciences),Jinan,China,250014
- Author bio：
- Funds：
- DOI：
  中图分类号：
- 纸质出版：2023
- Accepted：
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Peng Yang, Shengzhe Jia, Yan Wang, 等. Dissolution behavior, thermodynamic and kinetic analysis of malonamide by experimental measurement and molecular simulation[J]. 中国化学工程学报（英文版）, 2023,53(1):260-269.

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]. Chinese Journal of Chemical Engineering, 2023, 53(1): 260-269.
Peng Yang, Shengzhe Jia, Yan Wang, 等. Dissolution behavior, thermodynamic and kinetic analysis of malonamide by experimental measurement and molecular simulation[J]. 中国化学工程学报（英文版）, 2023,53(1):260-269. DOI：

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]. Chinese Journal of Chemical Engineering, 2023, 53(1): 260-269. DOI：

摘要

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.

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