A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Molecular properties affecting the hydration of acid-base clusters (2021)
Myllys, N., Myers, D., Chee, S., & Smith, J. N. (2021). Molecular properties affecting the hydration of acid-base clusters. Physical Chemistry Chemical Physics, 23(23), 13106-13114. https://doi.org/10.1039/D1CP01704G
JYU-tekijät tai -toimittajat
Julkaisun tiedot
Julkaisun kaikki tekijät tai toimittajat: Myllys, Nanna; Myers, Deanna; Chee, Sabrina; Smith, James N.
Lehti tai sarja: Physical Chemistry Chemical Physics
ISSN: 1463-9076
eISSN: 1463-9084
Julkaisuvuosi: 2021
Volyymi: 23
Lehden numero: 23
Artikkelin sivunumerot: 13106-13114
Kustantaja: Royal Society of Chemistry (RSC)
Julkaisumaa: Britannia
Julkaisun kieli: englanti
DOI: https://doi.org/10.1039/D1CP01704G
Julkaisun avoin saatavuus: Avoimesti saatavilla
Julkaisukanavan avoin saatavuus: Osittain avoin julkaisukanava
Julkaisu on rinnakkaistallennettu (JYX): https://jyx.jyu.fi/handle/123456789/76501
Tiivistelmä
In the atmosphere, water in all phases is ubiquitous and plays important roles in catalyzing atmospheric chemical reactions, participating in cluster formation and affecting the composition of aerosol particles. Direct measurements of water-containing clusters are limited because water is likely to evaporate before detection, and therefore, theoretical tools are needed to study hydration in the atmosphere. We have studied thermodynamics and population dynamics of the hydration of different atmospherically relevant base monomers as well as sulfuric acid–base pairs. The hydration ability of a base seems to follow in the order of gas-phase base strength whereas hydration ability of acid–base pairs, and thus clusters, is related to the number of hydrogen binding sites. Proton transfer reactions at water–air interfaces are important in many environmental and biological systems, but a deeper understanding of their mechanisms remain elusive. By studying thermodynamics of proton transfer reactions in clusters containing up to 20 water molecules and a base molecule, we found that that the ability of a base to accept a proton in a water cluster is related to the aqueous-phase basicity. We also studied the second deprotonation reaction of a sulfuric acid in hydrated acid–base clusters and found that sulfate formation is most favorable in the presence of dimethylamine. Molecular properties related to the proton transfer ability in water clusters are discussed.
YSO-asiasanat: pienhiukkaset; aerosolit; vesi; rikkihappo; termodynamiikka; molekyylifysiikka
Liittyvät organisaatiot
OKM-raportointi: Kyllä
Raportointivuosi: 2021
JUFO-taso: 2