Role of substituent on organosulfate/organosulfonate and amide molecules in the initial stage of atmospheric new particle formation

• Dimers of organosulfate and amide are thermodynamically possible. • –CH 2 OOH, –OCH 3 , and –CH 3 make no fixed effect clustering. • –NH 2 and –CH 3 promote the clustering of amides. • –NH 2 , –CH 3 , –NH 2 and –CH 3 strengthen the extinction properties. The role of substituent group in organosulfate/organosulfonate (methanesulfonic acid, methyl hydrogen sulfate and hydroxymethanesulfonic acid) and amides (formamide, acetamide, methylformamidne, and urea) on structure, thermodynamics, intermolecular forces, atmospheric influence and optical properties was studied theoretically. The results show that the substituents can not promote the clustering of rganosulfate/organosulfonate, and can promote the clustering of amides. Additionally, the substituents can improve the optical properties of amide, organosulfate/organosulfonate. Low temperature, high pressure and high altitude contribute to the formation of clusters, and temperature is the dominate factor. Additionally, organic acid promotes the clustering with organosulfate/organosulfonate and amide, and enhances Rayleigh scattering properties, further strengthens the extinction properties of aerosols to affect atmospheric visibility.