Conference Agenda

Session
WG5: Molecular Modeling of Atmospheric Cluster Formation
Time:
Thursday, 04/Sept/2025:
3:00pm - 4:30pm

Session Chair: Neil Donahue
Session Chair: Antti Mikael Metsämäki
Location: Room Raffaello


Presentations
3:00pm - 3:15pm
TH4-4: 1

Modelling the Hydration Mechanism of Atmospheric Clusters

Haide Wu, Jonas Elm

Aarhus University, Denmark



3:15pm - 3:30pm
TH4-4: 2

Searching for new nucleation chemistry: Exploring reactions of SO3, H2O and atmospheric acids with metadynamics

Christopher David Daub1, Siddharth Iyer1, Avinash Kumar1, Matti Rissanen1,2

1Tampere University, Finland; 2University of Helsinki, Finland



3:30pm - 3:45pm
TH4-4: 3

Growth of Atmospheric Freshly Nucleated Particles: A Semi-Empirical Molecular Dynamics Study

Yosef Knattrup, Ivo Neefjes, Jakub Kubečka, Jonas Elm

Aarhus University, Denmark



3:45pm - 4:00pm
TH4-4: 4

Predicting and parameterizing the glass transition temperature of atmospheric organic components via molecular dynamics simulations.

Panagiota Siachouli1,2, Vlasis G. Mavrantzas1,2,3, Spyros N. Pandis1,2

1Department of Chemical Engineering, University of Patras, Patras, GR 26504, Greece; 2Institute of Chemical Engineering Sciences, Foundation for Research and Technology Hellas, Patras, GR 26504, Greece; 3Particle Technology Laboratory, Department of Mechanical and Process Engineering, ETH Zürich, CH-8092 Zürich, Switzerland.



4:00pm - 4:15pm
TH4-4: 5

Geminal diol pathways are key to secondary organic aerosols from aromatic oxidation

Siddharth Iyer1, Aliisa Ojala1, Netta Vinkvist2, Avinash Kumar1, Matti Rissanen1,2

1Tampere University, Finland; 2University of Helsinki, Finland



4:15pm - 4:30pm
TH4-4: 6

Known and unknown branching points in aerosol-relevant atmospheric oxidation

Theo Kurtén1, Lauri Franzon1, Huan Yang1, Umberto Raucci2, Siddharth Iyer3, Vili-Taneli Salo1, Benjamin Frandsen1, Severi Juttula1, Hongye Zhao1, Imon Mandal4, Christopher Daub3, Rashid Valiev1, Benny Gerber4

1University of Helsinki, Finland; 2Italian Institute of Technology, Italy; 3Tampere University, Finland; 4The Hebrew University of Jerusalem, Israel