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过氧化苯甲酰处理的凤眼莲增强聚丙烯复合材料的物理力学表征及密度泛函理论研究

Physico-mechanical characterization and DFT studies of benzoyl peroxide treated water hyacinth reinforced polypropylene composites.

作者信息

Fatema Kaniz, Akter Taslima, Islam Zahidul, Bashar Mohammad Shahriar, Sultana Shahin, Islam M Saiful

机构信息

Department of Theoretical and Computational Chemistry, University of Dhaka, Dhaka, 1000, Bangladesh.

Fiber and Polymer Research Division, BCSIR Dhaka Laboratories, Bangladesh Council of Scientific and Industrial Research (BCSIR), Dhaka, 1205, Bangladesh.

出版信息

Heliyon. 2024 Oct 15;10(20):e39412. doi: 10.1016/j.heliyon.2024.e39412. eCollection 2024 Oct 30.

DOI:10.1016/j.heliyon.2024.e39412
PMID:39506936
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11538741/
Abstract

The use of eco-friendly natural fiber-reinforced polymer composites is rapidly expanding across diverse sectors. The rapid spread of water hyacinth disrupts aquatic ecosystems by modifying the pH of water and salinity in Bangladesh. This work investigated on the impact of incorporating both untreated and chemically treated water hyacinth fibers into polypropylene (PP). Untreated water hyacinth (UWH) powder was treated with an alkaline solution, producing mercerized water hyacinth (MWH). MWH was further oxidized to yield oxidized water hyacinth (OWH). Analysis of attenuated total reflection-fourier transform infrared (ATR-FTIR) spectra of UWH, MWH and OWH confirmed cellulose modification. The UWH and OWH were taken in varying contents (1, 2.5, 5, 7.5, and 10 wt%) and added to PP to make UWH-PP and OWH-PP composites using compression molding technique. The 1 % fiber content OWH-PP composites exhibited enhanced tensile strength, elongation, and impact strength compared to UWH-PP composites. Enhanced mechanical properties in OWH-PP composites suggested that benzoyl peroxide treatment improves interfacial adhesion. Morphological analysis of the OWH-PP composite showed better interfacial bonding between water hyacinth and PP than that of the UWH-PP composite. Thermogravimetric analysis (TGA) depicted the thermal stability of the UWH-PP and OWH-PP composites. The chemical reaction of cellulose monomer was further studied with DFT/B3LYP level of theory using two different basis sets 6-31+G(d, p) and cc-pVTZ. The calculated vibrational spectra of the untreated, mercerized and oxidized cellulose monomer agree well with the ATR-FTIR spectra, confirming chemical modification. DFT calculations of thermodynamic properties revealed the feasibility of the reactions. Electronic property (NBO charge) indicated charge transfer and structural changes during chemical modification.

摘要

环保型天然纤维增强聚合物复合材料的应用正在各个领域迅速扩展。在孟加拉国，凤眼莲的迅速蔓延通过改变水体的pH值和盐度扰乱了水生生态系统。本研究探讨了将未经处理和化学处理的凤眼莲纤维加入聚丙烯（PP）中的影响。未经处理的凤眼莲（UWH）粉末用碱性溶液处理，制得丝光凤眼莲（MWH）。MWH进一步氧化得到氧化凤眼莲（OWH）。对UWH、MWH和OWH的衰减全反射 - 傅里叶变换红外（ATR - FTIR）光谱分析证实了纤维素的改性。将UWH和OWH按不同含量（1、2.5、5、7.5和10 wt%）加入PP中，采用模压成型技术制成UWH - PP和OWH - PP复合材料。与UWH - PP复合材料相比，1%纤维含量的OWH - PP复合材料表现出更高的拉伸强度、伸长率和冲击强度。OWH - PP复合材料力学性能的增强表明过氧化苯甲酰处理改善了界面粘结。OWH - PP复合材料的形态分析表明，凤眼莲与PP之间的界面结合比UWH - PP复合材料更好。热重分析（TGA）描述了UWH - PP和OWH - PP复合材料的热稳定性。使用两种不同的基组6 - 31 + G(d, p)和cc - pVTZ，在DFT/B3LYP理论水平上进一步研究了纤维素单体的化学反应。计算得到的未处理、丝光化和氧化纤维素单体的振动光谱与ATR - FTIR光谱吻合良好，证实了化学改性。热力学性质的DFT计算揭示了反应的可行性。电子性质（NBO电荷）表明化学改性过程中的电荷转移和结构变化。

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