Clusteromics V: Organic Enhanced Atmospheric Cluster Formation

Daniel Ayoubi, Yosef Knattrup, Jonas Elm*

*Corresponding author af dette arbejde

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Formic acid (FA) is a prominent candidate for organic enhanced nucleation due to its high abundance and stabilizing effect on smaller clusters. Its role in new particle formation is studied through the use of state-of-the-art quantum chemical methods on the cluster systems (acid)1-2(FA)1(base)1-2 with the acids being sulfuric acid (SA)/methanesulfonic acid (MSA) and the bases consisting of ammonia (A), methylamine (MA), dimethylamine (DMA), trimethylamine (TMA), and ethylenediamine (EDA). A funneling approach is used to determine the cluster structures with initial configurations generated through the ABCluster program, followed by semiempirical PM7 and ωB97X-D/6-31++G(d,p) calculations. The final binding free energy is calculated at the DLPNO-CCSD(T0)/aug-cc-pVTZ//ωB97X-D/6-31++G(d,p) level of theory using the quasi-harmonic approximation. Cluster dynamics simulations show that FA has a minuscule or negligible effect on the MSA-FA-base systems as well as most of the SA-FA-base systems. The SA-FA-DMA cluster system shows the highest influence from FA with an enhancement of 21%, compared to its non-FA counterpart.

TidsskriftACS Omega
Sider (fra-til)9621-9629
Antal sider9
StatusUdgivet - mar. 2023


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