Articles | Volume 22, issue 17
https://doi.org/10.5194/acp-22-11155-2022
https://doi.org/10.5194/acp-22-11155-2022
Research article
 | 
01 Sep 2022
Research article |  | 01 Sep 2022

Modeling approaches for atmospheric ion–dipole collisions: all-atom trajectory simulations and central field methods

Ivo Neefjes, Roope Halonen, Hanna Vehkamäki, and Bernhard Reischl

Related authors

Growth of Atmospheric Freshly Nucleated Particles: A Semi-Empirical Molecular Dynamics Study
Yosef Knattrup, Ivo Neefjes, Jakub Kubecka, and Jonas Elm
Aerosol Research Discuss., https://doi.org/10.5194/ar-2025-9,https://doi.org/10.5194/ar-2025-9, 2025
Preprint under review for AR
Short summary
Collision-sticking rates of acid–base clusters in the gas phase determined from atomistic simulation and a novel analytical interacting hard-sphere model
Huan Yang, Ivo Neefjes, Valtteri Tikkanen, Jakub Kubečka, Theo Kurtén, Hanna Vehkamäki, and Bernhard Reischl
Atmos. Chem. Phys., 23, 5993–6009, https://doi.org/10.5194/acp-23-5993-2023,https://doi.org/10.5194/acp-23-5993-2023, 2023
Short summary

Related subject area

Subject: Dynamics | Research Activity: Atmospheric Modelling and Data Analysis | Altitude Range: Troposphere | Science Focus: Physics (physical properties and processes)
Country- and species-dependent parameters for the heating degree day method to distribute NOx and PM emissions from residential heating in the EU 27: application to air quality modelling and multi-year emission projections
Antoine Guion, Florian Couvidat, Marc Guevara, and Augustin Colette
Atmos. Chem. Phys., 25, 2807–2827, https://doi.org/10.5194/acp-25-2807-2025,https://doi.org/10.5194/acp-25-2807-2025, 2025
Short summary
Valley floor inclination affecting valley winds and transport of passive tracers in idealised simulations
Johannes Mikkola, Alexander Gohm, Victoria A. Sinclair, and Federico Bianchi
Atmos. Chem. Phys., 25, 511–533, https://doi.org/10.5194/acp-25-511-2025,https://doi.org/10.5194/acp-25-511-2025, 2025
Short summary
To what extent is the description of streets important in estimating local air quality: a case study over Paris
Alexis Squarcioni, Yelva Roustan, Myrto Valari, Youngseob Kim, Karine Sartelet, Lya Lugon, Fabrice Dugay, and Robin Voitot
Atmos. Chem. Phys., 25, 93–117, https://doi.org/10.5194/acp-25-93-2025,https://doi.org/10.5194/acp-25-93-2025, 2025
Short summary
Variability and trends in the potential vorticity (PV)-gradient dynamical tropopause
Katharina Turhal, Felix Plöger, Jan Clemens, Thomas Birner, Franziska Weyland, Paul Konopka, and Peter Hoor
Atmos. Chem. Phys., 24, 13653–13679, https://doi.org/10.5194/acp-24-13653-2024,https://doi.org/10.5194/acp-24-13653-2024, 2024
Short summary
The marinada fall wind in the eastern Ebro sub-basin: physical mechanisms and role of the sea, orography and irrigation
Tanguy Lunel, Maria Antonia Jimenez, Joan Cuxart, Daniel Martinez-Villagrasa, Aaron Boone, and Patrick Le Moigne
Atmos. Chem. Phys., 24, 7637–7666, https://doi.org/10.5194/acp-24-7637-2024,https://doi.org/10.5194/acp-24-7637-2024, 2024
Short summary

Cited articles

Amelynck, C., Schoon, N., Kuppens, T., Bultinck, P., and Arijs, E.: A selected ion flow tube study of the reactions of H3O+, NO+ and O2+ with some oxygenated biogenic volatile organic compounds, Int. J. Mass Spectrom., 247, 1–9, https://doi.org/10.1016/j.ijms.2005.08.010, 2005. a
Barducci, A., Bussi, G., and Parrinello, M.: Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method, Phys. Rev. Lett., 100, 020603, https://doi.org/10.1103/PhysRevLett.100.020603, 2008. a
Chai, J.-D. and Head-Gordon, M.: Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections, Phys. Chem. Chem. Phys., 10, 6615–6620, https://doi.org/10.1039/B810189B, 2008. a, b
Chesnavich, W. J., Su, T., and Bowers, M. T.: Ion-dipole collisions: recent theoretical advances, in: Kinetics of Ion-Molecule Reactions, edited by: Ausloos, P. J., 31–53, Springer, https://doi.org/10.1007/978-1-4613-2931-2, 1979. a, b
Chesnavich, W. J., Su, T., and Bowers, M. T.: Collisions in a noncentral field: a variational and trajectory investigation of ion–dipole capture, J. Chem. Phys., 72, 2641–2655, https://doi.org/10.1063/1.439409, 1980. a, b
Download
Short summary
Collisions between ionic and dipolar molecules and clusters facilitate the formation of atmospheric aerosol particles, which affect global climate and air quality. We compared often-used classical approaches for calculating ion–dipole collision rates with robust atomistic computer simulations. While classical approaches work for simple ions and dipoles only, our modeling approach can also efficiently calculate reasonable collision properties for more complex systems.
Share
Altmetrics
Final-revised paper
Preprint