Molecular mechanisms and atmospheric implications of the simplest criegee intermediate and hydrochloric acid chemistry in the gas phase and at the aqueous interfaces

Ding, Chao; Wen, Mingjie; Zhang, Tianlei; Li, Zeyao; Li, Rongrong; Wang, Rui; Ou, Ting; Song, Fengmin; Zhang, Qiang

doi:10.1016/j.atmosenv.2024.120558

Atmospheric Environment

2024

DOI: 10.1016/j.atmosenv.2024.120558

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Molecular mechanisms and atmospheric implications of the simplest criegee intermediate and hydrochloric acid chemistry in the gas phase and at the aqueous interfaces

Chao Ding,

Mingjie Wen,

Tianlei Zhang

et al.

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2024

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Cited by 2 publications

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Computational Study of the Formation of Atmospheric Aerosol Precursors Under Ambient Conditions: A Case Study of the Interaction Between Sea Salt, Water, and Sulfuric Acid Molecules

Vadgama,

Srivastava,

Shinde

2024

Int J of Quantum Chemistry

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Cluster formation has significant implications in atmospheric science and environmental chemistry. These clusters are characterized by complex interactions between their constituents, which influence their structure, stability, and growth. Experimental investigations are difficult for the initial stages of prenucleation cluster formation, which leads to larger aerosols. To understand the formation of clusters, the interactions between sea salts (NaCl, KCl, and MgCl2), water, and sulfuric acid molecules have been investigated. Each step has been comprehensively examined and thermodynamic parameters have been computed using DLPNO‐CCSD(T)/CBS//M06‐2X/6‐311++G(3df,3pd) to find the stabilities of the molecular complexes. Among all complexes, the binding energies of cluster (SS)1(W)1(SA)3 are found to be the lowest due to the formation of HCl, hydrogen bonding, and weak van der Waal forces. Sea salts have shown a more favorable interaction with H2SO4 compared to H2O molecules. The addition of H2SO4 increases the reactivity of the cluster (SS)1(W)n, while the addition of H2O molecules reduces the reactivity of the cluster (SS)1(SA)n. However, further addition of H2SO4 or H2O to the existing cluster (SS)1(W)n(SA)n increases the free energy of formation. Furthermore, the influence of temperature was also investigated, suggesting that complex formation is slightly more favorable at lower temperatures than at higher temperatures. The negative values of thermodynamic parameters indicate, that these complexes are spontaneous and exothermic over the colder regions.

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Computational Study of the Formation of Atmospheric Aerosol Precursors Under Ambient Conditions: A Case Study of the Interaction Between Sea Salt, Water, and Sulfuric Acid Molecules

Vadgama,

Srivastava,

Shinde

2024

Int J of Quantum Chemistry

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Atmospheric implications of hydrogen bonding between methanesulfonic acid and 12 kinds of N-containing compounds

Chen,

Ma,

et al. 2024

Computational and Theoretical Chemistry

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Molecular mechanisms and atmospheric implications of the simplest criegee intermediate and hydrochloric acid chemistry in the gas phase and at the aqueous interfaces

Cited by 2 publications

References 85 publications

Computational Study of the Formation of Atmospheric Aerosol Precursors Under Ambient Conditions: A Case Study of the Interaction Between Sea Salt, Water, and Sulfuric Acid Molecules

Computational Study of the Formation of Atmospheric Aerosol Precursors Under Ambient Conditions: A Case Study of the Interaction Between Sea Salt, Water, and Sulfuric Acid Molecules

Atmospheric implications of hydrogen bonding between methanesulfonic acid and 12 kinds of N-containing compounds

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