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• W4295709098 startingPage "100527" @default.
• W4295709098 abstract "Recent studies have proven that the presence of amines can increase aerosol formation rate. As a representative amine, trimethylamine is recognized as a significant precursor specie in the new particle formation. Although trimethylamine-containing clusters have received much attention in theoretical studies over the past few years, some information is still not understood, such as Rayleigh scattering properties and evaporation rates. In this study, the equilibrium geometric structures and thermodynamics of (H2SO4)m.(CH3)3N.(H2O)n (m = 1-2, n = 0-4) clusters were systematically investigated using density function theory M06-2X coupled with the 6-311++G(3df,3pd) basis set. The single-point energies are corrected using the DF-MP2-F12 with a VDZ-F12 basis set. For comparison, the corresponding ammonia- and dimethylamine-containing clusters are also investigated. Combined with multiple collision methods, the possible forming paths are summarized. The results indicate that base molecules play different role in the particle formation with different reaction paths. The basicity of bases mainly controls the formation of the initial cluster of acid-base. However, it is not necessarily the only determining factor influencing sulfuric acid formed new particle. The evaporation rates were also calculated. It was found that the evaporation rates of the dimethylamine-containing clusters are lower than that of the ammonia- and trimethylamine-containing clusters, except for the initial cluster of H2SO4.(CH3)3N cluster." @default.
• W4295709098 created "2022-09-14" @default.
• W4295709098 creator A5076479076 @default.
• W4295709098 date "2022-01-01" @default.
• W4295709098 modified "2023-10-01" @default.
• W4295709098 title "Studies on the conformation, thermodynamics, and evaporation rate characteristics of sulfuric acid and amines molecular clusters" @default.
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• W4295709098 doi "https://doi.org/10.1016/j.rechem.2022.100527" @default.
• W4295709098 hasPublicationYear "2022" @default.
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