Impact of volatile organic compounds on chromium containing atmospheric particulate: insights from molecular dynamics simulations

Abstract

Using classical molecular dynamics simulations, this study explores how various volatile organic compounds (xylene, toluene, styrene, methyl ethyl ketone, carbon tetrachloride, ascorbic acid, naphthalene, anthracene) interact within Cr(III)-containing atmospheric particles—with and without surrounding air. Results indicate that Cr(III) exhibits no direct interactions with most VOCs except ascorbic acid. Interaction energies between Cr(III) and water varied significantly depending on the VOC, shifting between 48% and 180%, with anthracene having the strongest effect and naphthalene the weakest. Diffusion coefficients for Cr(III) and VOCs remained on the order of 10⁻⁵ cm²/s. Findings highlight how VOC presence alters water–Cr(III) interactions and may influence chromium chemistry in atmospheric aerosol environments.