石油四组分与土壤有机质及无机矿物表面的交互作用：分子模拟与显微观测

项目名称： 石油四组分与土壤有机质及无机矿物表面的交互作用：分子模拟与显微观测

项目编号： No.21307069

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 环境科学、安全科学

项目作者： 吴国钟

作者单位： 清华大学

项目金额： 25万元

中文摘要： 采用分子模拟、化学表征和显微观测方法，深入到分子水平探索石油污染物与土壤中两个最主要吸附载体（土壤有机质和无机矿物表面）之间的交互作用。将石油分为沥青质、胶质、芳香烃、饱和烃四组分，考察它们在有机质各组分（包括腐殖酸、富里酸和胡敏素）和无机矿物表面（包括二氧二硅、氧化铝和高岭石）中的吸附、扩散、分配等环境行为。研究目标在于建立一套分子模拟方法，快速准确的预测石油四组分在土壤有机质各组分中的分配比例以及固液相分配系数，将其与基本物化性质进行数学关联；提出并验证石油四组分在沙粒表面分布的概念模型；建立在线显微观测系统，揭示溶剂萃取和直流电场等外界作用下石油四组分在沙粒表面的迁移规律。 以上环境行为是影响石油毒性和生物有效性的最重要机理，也是影响其去除效率的关键传质过程，本项目将为完善我国土壤风险评估、控制和管理政策提供决策支持，为溶剂萃取和电化学修复等技术的执行与优化提供理论依据。

中文关键词： 石油；土壤有机质；土壤矿物质；分子模拟；显微观测

英文摘要： Soil organic matter (SOM) and mineral surface are the two major compartments for sorption of petroleum pollutants in contaminated soils. Their interactions with four fractions of crude oil （i.e., asphaltenes, resins, aromatics and saturates) will be investigated using molecular simulation, chemical characterization and microscopy observation techniques. SOM is divided into three fractions including humic acid, fulvic acid and humin, while the mineral surfaces used in this study include quartz, alumina and kaolinite. The objectives are to (i) establish a set of molecular simulation methods for fast estimation of the distribution of four fractions of crude oil in different SOM fractions and also the partition coefficient between solid and aqueous phases; (ii)establish and validate a conceptual model for the distribution of four fractions of crude oil on mineral surfaces; (iii)set up online microscopy observation system, which is used to gain insights into the transport mechanisms of the four fractions of crude oil on mineral surfaces during solvent extraction and electrokinetic treatments. The environmental behaviours of oil contaminants investigated in this project are the most important factors influencing the toxicity and bioavailability of oil in soils, which are also the key mass transfer processess determi

英文关键词： oil contamination；soil organic mater；soil mineral；molecular simulation；microscopy observation