卤化钠对丙二酸气溶胶颗粒水溶特性影响机理研究

发布时间：2018-08-11 10:24

【摘要】：大气中水蒸气会影响气溶胶颗粒的生长演化动力学特性,从而改变其环境效应。当前,对包含有机组分气溶胶颗粒与水相互作用机理的认识还很局限.本文建立了纯有机气溶胶和有机-无机混合气溶胶颗粒水溶特性研究分子动力学模型,分别模拟了不同温度条件下不同卤化钠盐(NaI/NaCl/NaF)对丙二酸(C_3H_4O_4)团簇水溶特性的影响情况。重点分析了各影响因素作用下团簇结构和气粒界面特性。结果表明,温度升高,C_3H_4O_4-H_2O团簇相继出现分层结构和混合结构,加入40个卤化钠分子后,水分子对初始团簇溶解程度的排序为40 NaF40 NaCl0 NaX40 NaI,且差异随着温度的升高而变大。高温(T=300 K)时,各种团簇的表面均包含C_3H_4O_4分子和H_2O分子,且C_3H_4O_4分子的疏水基朝向气相一侧.
[Abstract]:Water vapor in the atmosphere will affect the dynamic characteristics of aerosol particle growth and evolution, thus changing its environmental effect. At present, the understanding of the mechanism of interaction between aerosol particles and water containing components is still very limited. In this paper, a molecular dynamics model for studying the water solubility characteristics of pure organic aerosols and organic-inorganic mixed aerosols was established. The effects of sodium halide (NaI/NaCl/NaF) on the water solubility of malonic acid (C_3H_4O_4) clusters at different temperatures were simulated. The cluster structure and gas-particle interface characteristics under the influence of various factors were emphatically analyzed. The results show that the tiered structure and mixed structure of C3H4O _ 4-H _ 2O clusters appear one after another. After adding 40 sodium halides, the degree of dissolution of water molecules to the initial clusters is 40 NaF40 NaCl0 NaX40 NaI, and the difference increases with the increase of temperature. At high temperature (T _ (300K), C_3H_4O_4 and H _ 2O molecules are on the surface of various clusters, and the hydrophobic group of C_3H_4O_4 is oriented to the gas phase.
【作者单位】：西安交通大学动力工程多相流国家重点实验室;
【基金】：国家自然科学基金面上项目(No.51576160)
【分类号】：O648.18

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