Microscopic morphology plays a significant role in the description of aerosol particle evolution, but the knowledge on particles containing mixed organic matters is insufficient. In this study, molecular simulation (MD) method is employed to investigate the morphologies of particles containing two or three of malonic acid (MA), adipic acid (AA) and eicosane (C20). The key point is the effects of organic species and water content on structural and interfacial characteristics of particles. Results show that all dry particles exhibit the approximate core-shell structure with the shell composed of organic with longer hydrocarbon chain. With water content increasing from 100 to 1000, MA + AA + H2O particles present the core-shell structure with decreasing MA in the core, while particles containing C20 successively exhibit the core-shell structure and the ball-cap structure with three layers. These structural differences are caused by the surface propensity of organics, which is positively correlated with both the length of hydrocarbon chain and the water content. At the particle surface, hydrophobic groups of organic molecules direct towards the gas phase. MA (AA) located between water droplet and C20 cluster orient their hydrophobic groups toward C20. Furthermore, ratios of hydrophilic and hydrophobic atoms (K) at the surface of all studied particles increases with increasing water content, and at each water content the order is K(MA + AA) > K(MA + AA + C20) > K(AA + C20) > K(MA + C20). These findings provide microscopic information support for the development of theoretical model for the particle formation and growth.
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