Enhanced configurational sampling methods reveal the importance of molecular stiffness for clustering of oxygenated organic molecules.

ABSTRACT: Oxygenated organic molecules (OOMs), formed in the atmosphere by oxidation of volatile organic compounds, have been speculated to take part in new particle formation (NPF). The key parameters for assessing the role of OOMs in NPF are the evaporation rates of small clusters, particularly dimers, derived from quantum chemical binding free energies. The main bottleneck for modelling OOM clusters is the conformational sampling of their high-dimensional potential energy surfaces. In this work, we update previous cluster conformational sampling protocols and apply them to OOM clusters. In addition to tuning cut-off energies and filtering approaches, we force hydrogen bond formation between molecules in the initial sampling, and use metadynamics simulations to search for additional minima. We com

SUBMITTER: Kahara J 

PROVIDER: S-EPMC12542396 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature