腐殖酸参与的复杂环境界面形成及持久性有毒物质界面化学行为的分子机制

批准号:
21976206
项目类别:
面上项目
资助金额:
65.0 万元
负责人:
张爱茜
依托单位:
学科分类:
理论环境化学
结题年份:
2023
批准年份:
2019
项目状态:
已结题
项目参与者:
张爱茜
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中文摘要
腐殖酸广泛存在于环境,其结构的复杂性和不同环境腐殖酸的非同质性使得完全依赖实验进行与其相关的界面机制探索陷入困境;而其参与形成的复杂界面体系因具有典型自组装特性和相行为,使得难以采用量化和全原子分子动力学等常规计算手段进行研究。腐殖酸参与的环境界面形成规律和污染物界面行为机制仍是困扰领域研究的一个难点。本项目提出以整合全原子模型与粗粒化模型为依托,建立基于量化计算、分子动力学模拟和耗散粒子动力学分析等不同尺度计算手段集成的新方法以突破研究瓶颈,构建链接微观与介观的腐殖酸参与界面体系多尺度化学模型,并辅以必要实验验证。项目拟以环境危害大且结构各异的持久性有毒物质为界面研究探针分子,阐明水-腐殖酸等复杂体系自组装形成多种界面的化学机制,诠释不同结构特征腐殖酸、体系含水率、共存无机固相组分等对界面形成和污染物界面行为的影响,回答腐殖酸参与的典型环境界面形成与污染物界面行为化学机制这一领域难题。
英文摘要
Humic acid (HA) is ubiquitous in environment. Intensive efforts have been made to find the effective ways to assess the HA-involved interfacial behavior of contaminants since it is one of the important criteria to evaluate the migration, persistency and bioavailability of organic pollutants in the environment. However, the underlying mechanism of interface formation and pollutant interfacial behavior is still unclear due to the structure complexity and environmental heterogeneity of HA even with the aid of advanced analytical methods. As HA presents several characteristics of soft matter such as self-assembly and phase equilibrium, quantum mechanics (QM) calculation and all-atom molecular dynamics (MD) simulations are not suitable for analyzing HA-involved interface assembly, a mesoscopic issue presenting features of soft matter. This study is an effort aiming to break the methodology bottleneck by integrating all-atom models with coarse-grained (CG) ones and developing a novel computation method coupling various calculation techniques from different scales, such as QM, MD, and dissipative particle dynamics (DPD), to establish multiscale models linking the molecular level with the mesoscopic scale of an environmental interface problem. Moreover, with the aid of selected probes from typical persistent toxic substances (PTS) of various structural features, the chemical mechanism of interface formation for the water-HA system will be elucidated by DPD analysis and subsequent local QM calculations. The role of HA structural feature, water content, coexisting inorganic solid component on the interface formation and pollutant interfacial processes will then be discussed. The necessary experimental analysis will also be adopted to verify the predicted environmental parameters such as density, adsorption capacity and diffusion coefficient. The project not only helps to reveal the molecular mechanism of HA-involved interface formation, annotate the structural basis of the HA-involved interfacial behavior of environmental pollutants, but also provide a new tool of high efficiency for assessment of the mobility and interfacial behavior of organic chemicals in the environment.
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DOI:10.1021/acs.est.3c05966
发表时间:2023-12
期刊:Environmental science & technology
影响因子:11.4
作者:Q. Xue;Zhiyue Jiao;Xian Liu;Wenxiao Pan;Jianjie Fu;Aiqian Zhang
通讯作者:Q. Xue;Zhiyue Jiao;Xian Liu;Wenxiao Pan;Jianjie Fu;Aiqian Zhang
DOI:--
发表时间:2023
期刊:Water Research
影响因子:--
作者:Xue Qiao;Jiao Zhiyue;Pan Wenxiao;Liu Xian;Fu Jianjie;Zhang Aiqian
通讯作者:Zhang Aiqian
DOI:10.1016/j.jhazmat.2023.133055
发表时间:2023-11
期刊:Journal of hazardous materials
影响因子:13.6
作者:Lu Zhao;Q. Xue;Huazhou Zhang;Yuxing Hao;Hang Yi;Xian Liu;Wenxiao Pan;Jianjie Fu;Aiqian Zhang
通讯作者:Lu Zhao;Q. Xue;Huazhou Zhang;Yuxing Hao;Hang Yi;Xian Liu;Wenxiao Pan;Jianjie Fu;Aiqian Zhang
DOI:10.1016/j.jes.2023.07.021
发表时间:2023-07
期刊:Journal of environmental sciences
影响因子:6.9
作者:Wenxiao Pan;ShuMing He;Q. Xue;Xian Liu;Jianjie Fu;K. Xiao;A. Zhang
通讯作者:Wenxiao Pan;ShuMing He;Q. Xue;Xian Liu;Jianjie Fu;K. Xiao;A. Zhang
Major influence of hydroxyl and nitrate radicals on air pollution by environmentally persistent free radicals
羟基和硝酸根对环境持久性自由基造成的空气污染的主要影响
DOI:10.1007/s10311-021-01278-9
发表时间:2021-07
期刊:Environmental Chemistry Letters
影响因子:15.7
作者:Pan Wenxiao;Chang Jiamin;He Shuming;Xue Qiao;Liu Xian;Fu Jianjie;Zhang Aiqian
通讯作者:Zhang Aiqian
效应导向的典型共存污染对大气细颗粒物环境持久性自由基毒性影响的化学机制研究
- 批准号:91743204
- 项目类别:重大研究计划
- 资助金额:295.0万元
- 批准年份:2017
- 负责人:张爱茜
- 依托单位:
全氟化合物通过组蛋白乙酰化酶抑制干扰雌激素受体介导信号通路的理论研究
- 批准号:21277164
- 项目类别:面上项目
- 资助金额:85.0万元
- 批准年份:2012
- 负责人:张爱茜
- 依托单位:
典型五聚型配体门控离子通道介导的PCBs和PBDEs神经毒性机制的理论研究
- 批准号:21177146
- 项目类别:面上项目
- 资助金额:70.0万元
- 批准年份:2011
- 负责人:张爱茜
- 依托单位:
典型羟基多溴联苯醚拟/抗激素效应的H12定位选择机制及构效关系研究
- 批准号:21077126
- 项目类别:面上项目
- 资助金额:40.0万元
- 批准年份:2010
- 负责人:张爱茜
- 依托单位:
国内基金
海外基金
