Can nitrous acid contribute to atmospheric new particle formation from nitric acid and water?

Abstract

The structural and thermodynamic properties of the (HNO3)(HONO)(H2O)n (n=1－6) clusters are investigated by density functional theory on the M06-2X/6-311+G(2d,p) level. Atoms in molecules (AIM) analysis and Natural Bond Orbital (NBO)...

Roles of Amides on the Formation of Atmospheric HONO and the Nucleation of Nitric Acid Hydrates

“…It can be seen that the Δ G values of nitric acid monohydrate, dihydrate, and trihydrate are negative as −0.78, −0.83, and −0.92 kcal mol –1 , respectively, indicating that the forming processes for NA-W n ( n = 1–3) are spontaneous in the atmosphere, while tetrahydrate, pentahydrate, and hexahydrate are not formed spontaneously from the positive Δ G . This is consistent with previous research . Observing those Δ G values of NA-amide-W n ( n = 1–6) clusters, it is found that most of them are negative, suggesting that these clusters can spontaneously form in the atmosphere.…”

“…This is consistent with previous research. 74 Observing those ΔG values of NA-amide-W n (n = 1−6) clusters, it is found that most of them are negative, suggesting that these clusters can spontaneously form in the atmosphere. In other words, they are atmospheric-related.…”

Interaction of Glutamic Acid/Protonated Glutamic Acid with Amide and Water Molecules: A Theoretical Study

“…The distance d (O–O) between two oxygen atoms in the hydrogen bonds can be used as an indicator of the bond strength; combined with the AIM data of some clusters presented in Table S7, it is concluded that for homo-nuclear hydrogen bonds, d (O–O) < 2.65 Å indicates strong hydrogen bonds, at which point ρ( r ) > 0.048 au. For hetero-nuclear hydrogen bonds, ρ( r ) = 0.037 au is taken as the critical point to distinguish strong and medium-strength hydrogen bonds, which has been mentioned in a previous study …”

“…The distribution of Glu-U-5W-a/c also declines in Figure e, but its changing tendency is not as obvious as Glu-U-3W-b. Studies have proved that the Δ G ° of clusters increases with the increase of temperature; the values increase by various magnitudes because of the different entropies (Δ S °) of structures containing diverse numbers of hydrogen bonds. , In view of the different phenomena in Glu-U-3W clusters, the Δ S ° at T = 298.15 K, with ΔΔ G ranging from 220 to 320 K, and the number of hydrogen bonds in Glu-U-3W, Glu-U-3W-a/b/c were calculated, and the data are listed in Table S14. In the above four structures, the Δ S ° values are −570.28, −570.00, −614.93, and −585.12 J mol –1 K –1 ; the ΔΔ G values are 13.65, 13.65, 14.69, and 13.99 kcal mol –1 , respectively.…”

“…For hetero-nuclear hydrogen bonds, ρ(r) = 0.037 au is taken as the critical point to distinguish strong and mediumstrength hydrogen bonds, which has been mentioned in a previous study. 66 Using the tri-hydrate cluster with U participation as an example, there are six main hydrogen bonds in Glu + -U-3W, including two strong hydrogen bonds (ρ(r) = 0.118, 0.050 au); its intermolecular force is stronger than that of the Glu-U-3W cluster with two strong hydrogen bonds (ρ(r) = 0.073, 0.049 au) among the eight hydrogen bonds. Compared with Glu, the interactions between Glu + and base or water molecules are stronger, corresponding to the conclusion obtained in the report from Elm et al, who found that the interaction of Gly + and NH 3 is more favorable than that of Gly.…”