仲恺农业工程学院学报2026，Vol.39Issue(2)：25-34,10.DOI:10.3969/j.issn.1674-5663.2026.02.004
烯基木质素聚集体的耗散颗粒动力学研究
Dissipative particle dynamics study on aggregates of alkenyl lignin
摘要
Abstract
Lignin is a natural aromatic polymer with significant potential to be used as a renewable bioresource in the functional materials field.The aggregation behavior of mixed 1,4-dioxane/water solvents was investigated by dissipative particle dynamics(DPD)simulations using mesoscopic models of alkali lignin(AL)and its alkenyl derivative(alkenyl alkali lignin,A-AL)molecules.The results show that both AL and A-AL molecules could form stable spherical aggregates.However,due to the enhanced hydrophobicity imparted by the introduced alkenyl group on the C3 side chain,A-AL molecules exhibited significantly faster aggregation kinetics than AL molecules.Furthermore,A-AL molecules could form aggregates with various morphologies,including lamellar,cylindrical,and spherical structures under different 1,4-dioxane concentrations and A-AL content conditions.It was found that both low molecular weight(～2 000 Da)and high molecular weight(more than 120 000 Da)A-AL molecules are incapable of forming uniform and stable spherical aggregates.To achieve the preparation of homogeneous and stable spherical A-AL aggregates,it is recommended to maintain a water-to-1,4-dioxane volume ratio greater than 8.0:2.0,an A-AL content of 3.0%-10.0%(volume fraction),and the use of an AL sample with a molecular weight ranging from 4,000 to 60,000 Da.The results of this paper will give a theoretical basis for lignin modification and the preparation of lignin-based functional aggregates.关键词
木质素/聚集体/醇羟基/脱水/耗散颗粒动力学(DPD)Key words
lignin/aggregate/alcoholic hydroxyl group/dehydration/dissipative particle dynamics(DPD)分类
社会科学引用本文复制引用
朱国典,刘颖,张步宁,阮涛,郭清兵,尹国强,尚京旗..烯基木质素聚集体的耗散颗粒动力学研究[J].仲恺农业工程学院学报,2026,39(2):25-34,10.基金项目
国家自然科学基金(22508432)、广东省基础与应用基础研究基金(2023A1515110212)、广州市青年科技人才托举工程项目. （22508432）
