系列芳香烃在土壤中洗脱规律的分子动力学模拟

以十六烷基间二甲苯磺酸钠为表面活性剂, 分别以苯、 萘、 菲、 芘为芳香烃相, 采用全原子分子动力学模拟方法, 研究芳香烃相改变对芳香烃/水界面性质的影响, 并分析界面厚度、 界面生成能、 界面张力、 表面活性剂分子与芳香烃分子间的径向分布函数和配位数以及芳香烃相与水相的扩散系数. 结果表明: 当芳香烃相为菲时, 界面厚度、 界面生成能和配位数最大； 界面张力及芳香烃相与水相的扩散系数最小, 具有较好的增溶和相容性, 但洗脱速率最慢.

Molecular Dynamics Simulation of Elution Law of a Series of Aromatic Hydrocarbons in Soil

Using sodium cetyl m-xylene sulfonate as the surfactant and benzene,  naphthalene,  phenanthrene,  and pyrene as the aromatic hydrocarbon phases,  we used all-atom molecular dynamics simulation methods to study the effect of aromatic hydrocarbon phase changes on the properties of aromatic hydrocarbon/water interface, and analyzed interfacial thickness,  interfacial formation energy (IFE),  interfacial tension,  the radial distribution function and coordination number between surfactant molecules and aromatic hydrocarbon molecules,  and the diffusion coefficient of aromatic hydrocarbon phase and water phase. The results show that when the aromatic hydrocarbon phase is phenanthrene,  the interfacial thickness,  the interfacial formation energy  and the coordination number are the largest,  the interfacial tension and the diffusion coefficient between the aromatic hydrocarbon phase and the water phase are the smallest,  which has better solubilization and compatibility,  but the elution rate is the slowest.