Grafting Kinetics and Compatibility Simulation in Surface Modification of Cellulose Nanocrystals with Poly(lactic acid) for Composites,Macromolecules

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Grafting Kinetics and Compatibility Simulation in Surface Modification of Cellulose Nanocrystals with Poly(lactic acid) for Composites
Macromolecules ( IF 5.1 ) Pub Date : 2024-08-17 , DOI: 10.1021/acs.macromol.4c01171
Yue Zhang ₁ , Ping Lan ₂ , Zechuan Yu ₃ , Tao Xia ₁ , Ning Lin ₁

Affiliation

Mechanical enhancement of cellulose nanocrystals (CNCs), natural biomass-based nanoparticles, to polymeric composites is one of the representative applications attributed to their intrinsic property of a high specific modulus. The purpose of this work is to investigate in depth the connections between surface modification and interfacial compatibility of CNC-enhanced composites in the classic case of chemical grafting on CNCs with poly(lactic acid) (PLA) chains. According to the analysis of grafting kinetics, varied surface grafting contents or degrees of surface substitution can be achieved on the modified CNCs (CNC-g-PLA), leading to tailored surface polarities as confirmed by both experiments and theoretical prediction. From the combined analyses of mechanical enhancements of CNC and CNC-g-PLA for composites, a concept of critical surface modification is proposed, considering the reasonable degree of surface modification but not the traditional “as much as possible” modification in the study of CNC-enhanced composite systems. Molecular simulation is performed to theoretically explain the influence of surface modification on the changed nanocrystal–nanocrystal and nanocrystal–matrix interactions, which is further applied in the compatibility analysis and to provide evidence of critical surface modification in composites.

中文翻译：

复合材料用聚乳酸表面改性纤维素纳米晶的接枝动力学和相容性模拟

纤维素纳米晶体（CNC）（天然生物质基纳米粒子）对聚合物复合材料的机械增强是其高比模量固有特性的代表性应用之一。这项工作的目的是在用聚乳酸 (PLA) 链对 CNC 进行化学接枝的经典案例中，深入研究 CNC 增强复合材料的表面改性和界面相容性之间的联系。根据接枝动力学分析，改性 CNC（CNC- g -PLA）可以实现不同的表面接枝含量或表面取代程度，从而产生定制的表面极性，这一点已得到实验和理论预测的证实。通过综合分析CNC和CNC -g -PLA对复合材料的机械增强作用，提出了临界表面改性的概念，在CNC研究中考虑表面改性的合理程度，而不是传统的“尽可能多”的改性-增强复合系统。分子模拟的目的是从理论上解释表面改性对改变的纳米晶-纳米晶和纳米晶-基体相互作用的影响，进一步应用于相容性分析，并为复合材料中关键表面改性提供证据。

更新日期：2024-08-17

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