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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 NaF<40 NaCl<0 NaX<40 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.
Water vapor in the atmosphere affects the aerodynamic growth and aerodynamic properties of aerosol particles, thus changing their environmental effects. At present, the understanding of the interaction mechanism between aerosol particles containing organic components and water is still very limited.In this paper, molecular dynamics models of water solubility of pure organic aerosols and organic-inorganic hybrid aerosols were established, and the effects of different temperature conditions Effect of NaI / NaCl / NaF on aqueous solubility of (C_3H_4O_4) clusters with different sodium halide salts. The characteristics of cluster structure and gas-particle interface are analyzed emphatically. The results showed that the hierarchical structure and mixed structure of C_3H_4O_4-H_2O clusters appeared one after the other with increasing temperature. After the addition of 40 sodium halide molecules, the order of the water molecules’ initial dissolution was 40 NaF <40 NaCl <0 NaX <40 NaI, and the difference becomes larger as the temperature increases. At high temperature (T = 300 K), the surface of each cluster contains C_3H_4O_4 and H_2O, and the hydrophobic group of C_3H_4O_4 is toward the gas phase.