塔里木大学学报2026，Vol.38Issue(2)：32-40,9.DOI:10.3969∕j.issn.1009-0568.2026.02.004
基于分子动力学pH对腐殖酸-金属离子作用的研究现状
Research status of the effect of pH on humic acid-metal ions based on molecular dynamics
摘要
Abstract
Humic acid(HA)is treated as a natural organic matter in soil and water.The interaction mechanism between the HA and the metal ions is the key to regulate the migration and transformation of heavy metals and environmental remediation.The differences in the binding behavior of HA and metal ions under different pH conditions based on molecular dynamics(MD)simulation are discussed.The microscopic mechanisms including pH-regulated functional group dissociation,metal coordination mode and stability,are pointed out,which provides a theoretical basis for heavy metal pollution control and soil remediation.It can be proposed that experimental veri-fication should be combined in future to improve simulation accuracy and environmental applicability.关键词
pH/腐殖酸/金属离子/分子动力学模拟Key words
pH/humic acid/metal ions/molecular dynamics simulation分类
资源环境引用本文复制引用
李思雨,许伟国,周岭,薛子阳,高东平,杨凎..基于分子动力学pH对腐殖酸-金属离子作用的研究现状[J].塔里木大学学报,2026,38(2):32-40,9.基金项目
新疆生产建设兵团指导性科技计划项目(2024ZD103) （2024ZD103）
塔里木大学校长基金创新团队项目(TDZKCX202410) （TDZKCX202410）
