Dynamics of collisions and uptake of alcohol molecules with hydrated nitric acid clusters

0583608 - ÚFCH JH 2025 RIV GB eng J - Journal Article
Fárníková, Karolína - Pluhařová, Eva - Pysanenko, Andriy - Fárník, Michal - Yihui, Y. - Lengyel, Jozef
Dynamics of collisions and uptake of alcohol molecules with hydrated nitric acid clusters.
Faraday Discussions. (2024). ISSN 1359-6640. E-ISSN 1364-5498
R&D Projects: GA ČR(CZ) GA21-07062S; GA ČR(CZ) GA24-11390S
Research Infrastructure: e-INFRA CZ II - 90254
Institutional support: RVO:61388955
Keywords : atmospheric aerosols * nucleation * simulation
OECD category: Physical chemistry
Impact factor: 3.4, year: 2022
Method of publishing: Open access
https://pubs.rsc.org/en/content/articlelanding/2024/fd/d3fd00160a

We investigate the collisions of different alcohol molecules with hydrated nitric acid clusters using a molecular beam experiment and molecular dynamics simulations. The uptake cross sections σp for the molecules evaluated from the experiment are in an excellent agreement with the simulations. It suggests that (i) the nontrivial assumptions implemented in the evaluation procedure of the experimental data are valid, and (ii) the simulations describe correctly the major processes in the molecule–cluster collisions. We observe that σp decreases with the increasing alkyl chain length of the alcohol, and also with the branching of the molecules which have the same mass but different structures. These systematic trends can be rationalized by the accessibility of the hydrophilic OH group, which decreases with the increasing chain length and steric hindrance. The observed trends and their interpretation differ significantly from the simple model of hard sphere collisions. The obtained data shall be beneficial not only for the fundamental understanding of the molecule–cluster collisions, but also in modelling of atmospheric new-particle formation and aerosol growth.

Permanent Link: https://hdl.handle.net/11104/0353194