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

2025/01/01 by Panagiota Siachouli, Vlasis G. Mavrantzas, Spyros Ν. Pandis · 1 voice
Earth and Planetary Sciences · Environmental Science · Materials Science · #Atmospheric aerosols and clouds #Atmospheric chemistry and aerosols #Glass properties and applications

paper · pdf · doi:10.1039/d4sm01533a

openalex publication_date 2025/01/01 · openalex created_date 2025/04/07 · openalex updated_date 2026/07/18

Abstract

, as expected, increased as the number of carbon atoms increased. The parameterization was evaluated using a leave-one-out approach, providing insights into the contributions of various molecular features.

Citations

• Fast Parallel Algorithms for Short-Range Molecular Dynamics
• Correlation between glass transition temperature and molecular mass in non-polymeric and polymer glass formers

Discussions

• Siachouli et al. conducted molecular dynamics simulations to predict and parameterize the glass transition temperature of atmospheric organic compounds. High sensitivity to the type of functional grou [bsky, 1 points, 0 comments]

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