期刊
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
卷 253, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.ijbiomac.2023.126664
关键词
Lignin; Molecular simulation; Self-assembly
In this study, lignin nanoparticles were prepared using a solvent transfer method, and the internal mechanism of nanoparticle self-assembly was revealed using molecular dynamics simulations. The findings are important for understanding the interaction mechanism between lignin and solvents, as well as for the efficient preparation of lignin nanoparticles.
Due to the diversity of industrial lignin sources and the complexity of its structure, its application as a high-value material is limited. Lignin nanoparticles (LNPs) have emerged as a hotspot for research due to their advantages of high specific surface area and high dispersion and the solvent transfer method is commonly used for the prep-aration of LNPs. In this paper, LNPs were prepared by solvent transfer method using DES based on sulfamic acid and urea (S/U DES) as solvent and water as anti-solvent. To explore the internal mechanism of the self-assembly of nanoparticles, a theoretical model of the solvent system and model lignin compound was constructed with the assistance of quantum chemistry and molecular dynamics theories. Through classical molecular dynamics (MD) simulations, the interaction energy, radius of gyration (ROG), solvent accessible surface area (SASS), radial and spatial distribution function (RDFs/SDFs), hydrogen bonding, and the morphology changes were analyzed to reveal the internal mechanism of self-assembly of model lignin compounds in S/U DES. This study is useful in revealing the mechanism of interaction between lignin and DES, as well as providing a benchmark for the green and efficient preparation of lignin nanoparticles.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据