New
particle formation (NPF) by gas–particle conversion
is the main source of atmospheric aerosols. Highly oxygenated organic
molecules (HOMs) and sulfuric acid (SA) are important NPF participants.
2-Methylglyceric acid (MGA), a kind of HOMs, is a tracer of isoprene-derived
secondary organic aerosols. The nucleation mechanisms of MGA with
SA were studied using density functional theory and atmospheric cluster
dynamics simulation in this study, along with that of MGA with methanesulfonic
acid (MSA) as a comparison. Our theoretical works indicate that the
(MGA)(SA) and (MGA)(MSA) clusters are the most stable ones in the
(MGA)
i
(SA)
j
(i = 1–2, j = 1–2)
and (MGA)
i
(MSA)
j
(i = 1–2, j = 1–2)
clusters, respectively. Both the formation rates of (MGA)(SA) and
(MGA)(MSA) clusters are quite large and could have significant contributions
to NPF. The results imply that the homomolecular nucleation of MGA
is unlikely to occur in the atmosphere, and MGA and SA can effectively
contribute to heteromolecular nucleation mainly in the form of heterodimers.
MSA exhibits properties similar to SA in its ability to form clusters
with MGA but is slightly weaker than SA.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.