Clusteromics II: Methanesulfonic Acid-Base Cluster Formation

Jonas Elm*

*Corresponding author for this work

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

32 Citations (Scopus)

Abstract

The role of methanesulfonic acid (MSA) in atmospheric new particle formation remains highly uncertain. Using state-of-the-art computational methods, we study the electrically neutral (MSA)0-2(base)0-2 clusters, with base = ammonia (A), methylamine (MA), dimethylamine (DMA), trimethylamine (TMA), and ethylenediamine (EDA). The cluster configurations are obtained using the ABCluster program and the number of initial cluster configurations is reduced based on PM7 calculations. Thermochemical parameters are calculated using the quasi-harmonic approximation based on the ωB97X-D/6-31++G(d,p) cluster structures and vibrational frequencies. The single point energies are calculated at the DLPNO-CCSD(T0)/aug-cc-pVTZ level of theory. We find that MSA shows a different interaction pattern with the bases compared to sulfuric acid and does not simply follow the basicity of the bases for these small clusters. In all cases, we find that the MSA-base clusters show very low cluster formation potential, indicating that electrically neutral clusters consisting solely of MSA as the clustering acid are most likely not capable of forming and growing under realistic atmospheric conditions.

Original languageEnglish
JournalACS Omega
Volume6
Issue26
Pages (from-to)17035-17044
Number of pages10
ISSN2470-1343
DOIs
Publication statusPublished - Jul 2021

Keywords

  • SULFURIC-ACID
  • PARTICLE FORMATION
  • DIMETHYL SULFIDE
  • ATMOSPHERIC SULFUR
  • OXALIC-ACID
  • AMMONIA
  • NUCLEATION
  • AMINES
  • WATER
  • OXIDATION

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