Lignin‐Based Multilamellar Aggregates for Removing Ofloxacin Antibiotic: A Dissipative Particle Dynamics Simulation Study

IF 1.8 4区工程技术 Q3 POLYMER SCIENCE

Macromolecular Theory and Simulations Pub Date : 2024-06-15 DOI:10.1002/mats.202400042

Guodian Zhu, J. Shang, Shaoqu Xie, Yuanyuan Li, Lisha Zhao, Guoqiang Yin

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Abstract

Lignin, a renewable aromatic polymer, has great potential as a synthetic building block for functional materials. The effects of quaternary ammonic methylation of alkali lignin (AL) on the morphologies and ofloxacin antibiotic (OA) removal application from water were investigated by using the dissipative particle dynamics (DPD) simulation method. Untreated AL could form spherical aggregates, but the phenylpropane units of untreated AL and loaded broad‐spectrum OA molecules were randomly distributed in aggregates. However, if quaternary ammonic groups were grafted onto all ortho‐positions of the phenolic hydroxyl groups (100‐QAMAL), then multilamellar spherical aggregates were obtained and OA molecules were entrapped in the aggregates. To prepare multilamellar spherical aggregates with an ordered and regular layered structure, less than 15 v% of 100‐QAMAL and low molecular weights of AL (∼4700 – ∼9400 Da) were suggested to be used. Lignin‐based multilamellar spherical aggregates could be adopted as potential functional carriers for removing pollutant OA from water.This article is protected by copyright. All rights reserved

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去除氧氟沙星抗生素的木质素基多胶束聚集体：耗散粒子动力学模拟研究

木质素是一种可再生的芳香族聚合物，作为功能材料的合成构件具有巨大的潜力。本研究采用耗散颗粒动力学（DPD）模拟方法研究了碱木素（AL）季铵甲基化对其形态和从水中去除氧氟沙星抗生素（OA）的影响。未处理的 AL 可以形成球形聚集体，但未处理的 AL 和负载的广谱 OA 分子的苯基丙烷单元在聚集体中随机分布。然而，如果在酚羟基的所有正交位置上接枝季铵基（100-QAMAL），则可获得多胶束球形聚集体，并在聚集体中夹带 OA 分子。为了制备具有有序和规则分层结构的多胶束球形聚集体，建议使用小于 15 v% 的 100-QAMAL 和低分子量的 AL（∼4700 - ∼9400 Da）。木质素基多胶束球形聚集体可作为潜在的功能载体，用于去除水中的污染物 OA。本文受版权保护。

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来源期刊

Macromolecular Theory and Simulations 工程技术-高分子科学

CiteScore

3.00

自引率

14.30%

发文量

审稿时长

2 months

期刊介绍： Macromolecular Theory and Simulations is the only high-quality polymer science journal dedicated exclusively to theory and simulations, covering all aspects from macromolecular theory to advanced computer simulation techniques.