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基于量子力学模拟和分子动力学模拟的芦苇纤维增强接枝改性淀粉基胶粘剂的制备。

Preparation of reed fibers reinforced graft-modified starch-based adhesives based on quantum mechanical simulation and molecular dynamics simulation.

机构信息

School of Textile and Material Engineering, Dalian Polytechnic University, Dalian 116034, China; College of Light Industry and Textile, Qiqihar University, Qiqihar, Heilongjiang 161000, China.

School of Textile and Material Engineering, Dalian Polytechnic University, Dalian 116034, China.

出版信息

Int J Biol Macromol. 2024 Mar;262(Pt 1):129802. doi: 10.1016/j.ijbiomac.2024.129802. Epub 2024 Jan 29.

DOI:10.1016/j.ijbiomac.2024.129802
PMID:38296149
Abstract

Starch is a biomass polymer material with a high yield and comprehensive source. It is used as a raw material for preparing adhesives because of its highly active hydroxyl group. However, poor adhesion and water resistance hinder the application of starch-based adhesives (SBAs). Based on this, the starch was modified through graft copolymerization with itaconic acid as a cross-linking agent, methyl methacrylate and methyl acrylate as copolymers. Additionally, reed fibers were synergistically modified with polydopamine deposition to prepare an environmentally friendly SBA used in plywood production. Fourier transform infrared spectroscopy (FT-IR), nuclear magnetic resonance spectroscopy (H NMR), X-ray diffraction (XRD), and thermogravimetric analysis (TG) demonstrate that copolymerization of methyl methacrylate and methyl acrylate with starch improves the shear strength, water resistance, and thermal stability of the SBA. Compared to unmodified starch, the modified SBA exhibits a 129 % increase in dry strength and achieves a wet strength of 1.36 MPa. Fukui function, Frontier orbit theory, and molecular dynamics simulation have shown that itaconic acid promotes the copolymerization of starch and acrylate monomers. The modified starch has fewer hydrogen bonds, less order, and a denser macromolecular network structure, which provides a reference for studying the molecular interaction mechanisms of SBAs.

摘要

淀粉是一种生物质高分子聚合物材料,产量高、来源广泛。由于其具有高度活跃的羟基,因此可用作制备胶粘剂的原料。然而,较差的粘附性和耐水性阻碍了淀粉基胶粘剂(SBAs)的应用。基于此,通过将淀粉与作为交联剂的马来酸、甲基丙烯酸甲酯和甲基丙烯酸进行接枝共聚改性,对其进行了改性。此外,通过聚多巴胺沉积对芦苇纤维进行协同改性,制备了一种用于胶合板生产的环保型 SBA。傅里叶变换红外光谱(FT-IR)、核磁共振光谱(H NMR)、X 射线衍射(XRD)和热重分析(TG)表明,甲基丙烯酸甲酯和甲基丙烯酸与淀粉共聚可提高 SBA 的抗剪强度、耐水性和热稳定性。与未改性淀粉相比,改性 SBA 的干强度提高了 129%,达到 1.36 MPa 的湿强度。福井函数、前线轨道理论和分子动力学模拟表明,马来酸促进了淀粉和丙烯酸酯单体的共聚。改性淀粉的氢键较少,有序性较低,高分子网络结构更致密,为研究 SBAs 的分子相互作用机制提供了参考。

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