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<p>Although amide- and hydrazide-based nucleating agents have been extensively used to enhance the crystallization performance of poly(lactic acid) (PLA), structurally similar nucleating agents exhibit significant differences in their crystallization-promoting efficiency, and the underlying mechanism remains unclear. In this study, a series of nucleating agents, including <i>N,N</i>-diphenylterephthalamide (DPTA), <i>N,N,N</i>-triphenyl-1,3,5-benzenetricarboxamide (TPTA), <i>N,N</i>-diphenyl terephthalohydrazide (DBTA), and <i>N,N,N</i>-tribenzoyl-1,3,5-benzenetricarbohydrazide (TBTA), were designed and synthesized to investigate the differences in their effects on the crystallization performance of PLA. Density functional theory (DFT) and molecular dynamics (MD) simulations showed that DBTA had a smaller electrostatic potential difference (66.2 kcal/mol). During the cooling process, DBTA could stably form more intermolecular hydrogen bonds with PLA and exhibit a higher interaction energy, thus theoretically enabling more efficient promotion of PLA crystallization. Further differential scanning calorimetry (DSC) results revealed that at a 0.5 wt% loading of DBTA, the crystallization peak temperature of the PLA-DBTA composite reached 118.1 °C during cooling, whereas no distinct crystallization peak was observed for pure PLA under identical conditions. The crystallinity of the composite was significantly increased to 58.4% compared to 14.6% of pure PLA. Moreover, under isothermal crystallization at 130 °C, DBTA reduced the half-crystallization time of PLA to 2.9 min, while the half-crystallization time for pure PLA was 27.4 min. Time-resolved Fourier transform infrared spectroscopy (FTIR) results also confirmed that DBTA promoted the formation of gt conformational isomers of PLA during the crystallization process. This study elucidates the mechanism behind the performance differences between structurally similar nucleating agents in regulating PLA crystallization from the perspective of molecular electrostatic potential and hydrogen bonding interactions, providing a theoretical basis for the molecular design of efficient nucleating agents.</p>

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Study on the Differences in Crystallization Behavior of Poly(lactic acid) (PLA) Induced by Amide-based and Hydrazide-based Nucleating Agents

  • 期刊论文

  • 发表日期：

    2026年3月10日

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  • Jiang-Hua Lin,
  • Wen-Hao Xiao,
  • Jing-Bo Wu,
  • Jia-Le Wu,
  • Rui-Jie Xu,
  • Cai-Hong Lei

摘要

Although amide- and hydrazide-based nucleating agents have been extensively used to enhance the crystallization performance of poly(lactic acid) (PLA), structurally similar nucleating agents exhibit significant differences in their crystallization-promoting efficiency, and the underlying mechanism remains unclear. In this study, a series of nucleating agents, including N,N-diphenylterephthalamide (DPTA), N,N,N-triphenyl-1,3,5-benzenetricarboxamide (TPTA), N,N-diphenyl terephthalohydrazide (DBTA), and N,N,N-tribenzoyl-1,3,5-benzenetricarbohydrazide (TBTA), were designed and synthesized to investigate the differences in their effects on the crystallization performance of PLA. Density functional theory (DFT) and molecular dynamics (MD) simulations showed that DBTA had a smaller electrostatic potential difference (66.2 kcal/mol). During the cooling process, DBTA could stably form more intermolecular hydrogen bonds with PLA and exhibit a higher interaction energy, thus theoretically enabling more efficient promotion of PLA crystallization. Further differential scanning calorimetry (DSC) results revealed that at a 0.5 wt% loading of DBTA, the crystallization peak temperature of the PLA-DBTA composite reached 118.1 °C during cooling, whereas no distinct crystallization peak was observed for pure PLA under identical conditions. The crystallinity of the composite was significantly increased to 58.4% compared to 14.6% of pure PLA. Moreover, under isothermal crystallization at 130 °C, DBTA reduced the half-crystallization time of PLA to 2.9 min, while the half-crystallization time for pure PLA was 27.4 min. Time-resolved Fourier transform infrared spectroscopy (FTIR) results also confirmed that DBTA promoted the formation of gt conformational isomers of PLA during the crystallization process. This study elucidates the mechanism behind the performance differences between structurally similar nucleating agents in regulating PLA crystallization from the perspective of molecular electrostatic potential and hydrogen bonding interactions, providing a theoretical basis for the molecular design of efficient nucleating agents.