Self-assembly process of organic small molecular gel and its molecular mechanism--颗粒学报PARTICUOLOGY

Ma, Y., Wang, N., Huang, X., Wang, T., Zhou, L., Li, X., . . . Hao, H. (2023). Self-assembly process of organic small molecular gel and its molecular mechanism. Particuology, 72, 122-133. https://doi.org/10.1016/j.partic.2022.03.001

Self-assembly process of organic small molecular gel and its molecular mechanism

Yingjie Ma ^a, Na Wang ^{a b *}, Xin Huang ^a, Ting Wang ^a, Lina Zhou ^a, Xin Li ^a, Xiongtao Ji ^a, Yihan Zhao ^a, Hongxun Hao ^{a b c *}

a National Engineering Research Center of Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China
b Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin 300072, China
c School of Chemical Engineering and Technology, Hainan University, Haikou 570228, China

10.1016/j.partic.2022.03.001

Volume 72, January 2023, Pages 122-133

Received 26 January 2022, Revised 2 March 2022, Accepted 6 March 2022, Available online 12 March 2022, Version of Record 7 May 2022.

E-mail: wangna224@tju.edu.cn; hongxunhao@tju.edu.cn

Highlights

• Cefpiramide tends to form a gel in formamide solvent.

• Molecular mechanism of gel formation process is revealed.

• Strong intermolecular hydrogen bonding contributes to gel formation.

• Interactions between formamide and cefpiramide promote gel formation.

Abstract

Gel is a very diverse system that has pervaded our everyday life in a variety of forms. However, the mechanism of gel formation remains ambiguous. To better understand the mechanism of gel formation, cefpiramide was selected as model compound to investigate gel formation from molecular level, with the help of experimental research and molecular dynamics simulations. Dynamic light scattering was used to detect the process of the formation of fiber aggregates by the molecules in the gel process. The results indicated that in the process of low molecular weight gels, the molecules coalesce to form a fibrous network structure to wrap the liquid. Attenuated Total Reflectance Fourier Transform Infrared spectrometer and Raman spectroscopy were employed to explore the solute–solute and solute–solvent interactions, which indicated that the solvent molecules (formamide molecules) played a key role in the process of gel formation and the solute–solute interactions played a leading role. Finally, molecular dynamics simulations were employed to reveal the molecular mechanism of gel formation from molecular level.

Graphical abstract

Keywords

Cefpiramide; Gel; Self-assembly process; Molecular interaction

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