Computational chemistry of cluster: Understanding the mechanism of atmospheric new particle formation at the molecular level

Clusterome: A Comprehensive Data Set of Atmospheric Molecular Clusters for Machine Learning Applications

“…Recently, several quantum chemical studies have given insight into cluster thermodynamics and formation. , The cluster structures are usually examined using a funneling approach to efficiently explore the vast configurational space. In this approach, a multitude of structures are initially examined at a low level of theory, and only a few are taken for re-examination at higher levels of theory.…”

The driving effects of common atmospheric molecules for formation of clusters: the case of sulfuric acid, formic acid, hydrochloric acid, ammonia, and dimethylamine

“…5,6 Many studies have demonstrated the driving effect of sulfuric acid (SA) in forming prenucleation clusters, especially in the presence of other atmospheric acids and bases. 7–74 Hydrochloric acid (HCl), on the other hand, has not been as well studied for its potential role in the formation of pre-nucleation clusters. 75 It is estimated that 85% of the HCl in the atmosphere is produced from acid displacement of sea salt aerosols.…”

The driving effects of common atmospheric molecules for formation of clusters: the case of sulfuric acid, nitric acid, hydrochloric acid, ammonia, and dimethylamine

“…6,7 However, how secondary aerosols form is still not well understood, as experimental and theoretical approaches for learning how gaseous vapor from multiple molecular species combine to create the initial prenucleation clusters is a very difficult problem. 8–14 Thus, an incredible amount of experimental and computational effort has been devoted to understanding which species are involved, and how they combine together, to form secondary aerosols. 6,8–85 It is common in the field to work under the assumption that acids and bases grow into an ensemble that contains an equal number of both types of molecules.…”

“…8–14 Thus, an incredible amount of experimental and computational effort has been devoted to understanding which species are involved, and how they combine together, to form secondary aerosols. 6,8–85 It is common in the field to work under the assumption that acids and bases grow into an ensemble that contains an equal number of both types of molecules. 8–14 Yet, the tremendous number of potential compounds that can form prenucleation clusters is vast, and there is no experimental technique that can identify all of the different molecules in prenucleation complexes or small aerosols in the sub-nanometer (nm) to nm size range.…”