One Core, Many Cures: Quantitative Design Rules for Ionic Liquid Epoxy Curing Agents

IF 5.7 1区化学 Q1 POLYMER SCIENCE

Macromolecules Pub Date : 2026-10-13 Epub Date: 2026-09-16 DOI:10.1021/acs.macromol.6c01435

Andrea Szpecht, Dawid Zielinski, Kamil Ochota, Ákos Pomázi, Andrea Toldy

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Abstract

Epoxy formulations containing a 20-member library of 1-methylimidazolium dicyanamide ionic liquids showed systematic N-substituent-dependent differences in thermal curing behavior. The library comprised alkyl, unsaturated, polar-functionalized, ether/silyl-containing, and aromatic/bulky substituents. Principal component analysis combined five cation descriptors- topological polar surface area, molar refractivity, fraction of sp³-hybridized carbon atoms, number of rotatable bonds, and cLogP - with four differential scanning calorimetry (DSC) parameters (T_p, ΔH_c, T_g, ΔT_g). Across the library, T_p ranged 120.8–172.5 °C, T_g 46.0–98.6 °C, and ΔH_c 141–620 J g^–1. PC1 (43.04%) described a polarity–flexibility dimension associated with temperature-related parameters, whereas PC2 (21.85%) was associated primarily with curing enthalpy. PC1 decreased approximately linearly across the C2-C16 alkyl series. Three low-enthalpy systems occupied distinct multivariate regions consistent with possible steric limitation, amide-mediated self-association, or trimethoxysilyl-group reactions. The resulting map provides quantitative within-library design rules under the investigated formulation, fixed molar ionic-pair content, and DSC conditions.

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一个核心，多种固化：离子液体环氧固化剂的定量设计规则

含20元1-甲基咪唑双氰酰胺离子液体库的环氧树脂配方显示出系统的n取代基依赖性热固化行为差异。该文库包括烷基、不饱和、极性功能化、含醚/硅基和芳香/大体积取代基。主成分分析结合了五个阳离子描述符-拓扑极性表面积，摩尔折射率，sp3杂化碳原子的分数，可旋转键数和cLogP -以及四个差示扫描量热（DSC）参数（Tp， ΔHc, Tg， ΔTg）。整个文库的Tp范围为120.8 ~ 172.5°C， Tg为46.0 ~ 98.6°C， ΔHc为141 ~ 620 J g-1。PC1（43.04%）描述了与温度相关参数相关的极性柔韧性维度，而PC2（21.85%）主要与固化焓相关。PC1在C2-C16烷基系列中近似线性下降。三个低焓体系占据了不同的多变量区域，与可能的空间限制、酰胺介导的自结合或三甲氧基基反应一致。所得图谱提供了在所研究的配方、固定摩尔离子对含量和DSC条件下的定量库内设计规则。

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来源期刊

Macromolecules 工程技术-高分子科学

CiteScore

9.30

自引率

16.40%

发文量

942

审稿时长

2 months

期刊介绍： Macromolecules publishes original, fundamental, and impactful research on all aspects of polymer science. Topics of interest include synthesis (e.g., controlled polymerizations, polymerization catalysis, post polymerization modification, new monomer structures and polymer architectures, and polymerization mechanisms/kinetics analysis); phase behavior, thermodynamics, dynamic, and ordering/disordering phenomena (e.g., self-assembly, gelation, crystallization, solution/melt/solid-state characteristics); structure and properties (e.g., mechanical and rheological properties, surface/interfacial characteristics, electronic and transport properties); new state of the art characterization (e.g., spectroscopy, scattering, microscopy, rheology), simulation (e.g., Monte Carlo, molecular dynamics, multi-scale/coarse-grained modeling), and theoretical methods. Renewable/sustainable polymers, polymer networks, responsive polymers, electro-, magneto- and opto-active macromolecules, inorganic polymers, charge-transporting polymers (ion-containing, semiconducting, and conducting), nanostructured polymers, and polymer composites are also of interest. Typical papers published in Macromolecules showcase important and innovative concepts, experimental methods/observations, and theoretical/computational approaches that demonstrate a fundamental advance in the understanding of polymers.