TY - JOUR
T1 - Impact of volatile organic compounds on chromium containing atmospheric particulate
T2 - insights from molecular dynamics simulations
AU - Shah, Dhawal
AU - Karibayev, Mirat
AU - Adotey, Enoch Kwasi
AU - Amouei Torkmahalleh, Mehdi
N1 - Publisher Copyright:
© 2020, The Author(s).
PY - 2020/12/1
Y1 - 2020/12/1
N2 - The effect of volatile organic compounds (VOCs) on chromium-containing atmospheric particles remains obscured because of difficulties in experimental measurements. Moreover, several ambiguities exist in the literature related to accurate measurements of atmospheric chromium concentration to evaluate its toxicity. We investigated the interaction energies and diffusivity for several VOCs in chromium (III)-containing atmospheric particles using classical molecular dynamics simulations. We analyzed xylene, toluene, ascorbic acid, carbon tetrachloride, styrene, methyl ethyl ketone, naphthalene, and anthracene in Cr(III) solutions, with and without air, to compare their effects on solution chemistry. The interaction energy between Cr(III) and water changed from 48 to 180% for different VOCs, with the highest change with anthracene and the lowest change with naphthalene. The results revealed no direct interactions between Cr(III) particles and the analyzed volatile organic compounds, except ascorbic acid. Interactions of Cr(III) and ascorbic acid differ significantly between the solution phase and the particulate phase. The diffusion of Cr(III) and all the VOCs also were observed in a similar order of magnitude (~ 10−5 cm2/s). The results can further assist in exploring the variation in chromium chemistry and reaction rates in the atmospheric particles in the presence of VOCs.
AB - The effect of volatile organic compounds (VOCs) on chromium-containing atmospheric particles remains obscured because of difficulties in experimental measurements. Moreover, several ambiguities exist in the literature related to accurate measurements of atmospheric chromium concentration to evaluate its toxicity. We investigated the interaction energies and diffusivity for several VOCs in chromium (III)-containing atmospheric particles using classical molecular dynamics simulations. We analyzed xylene, toluene, ascorbic acid, carbon tetrachloride, styrene, methyl ethyl ketone, naphthalene, and anthracene in Cr(III) solutions, with and without air, to compare their effects on solution chemistry. The interaction energy between Cr(III) and water changed from 48 to 180% for different VOCs, with the highest change with anthracene and the lowest change with naphthalene. The results revealed no direct interactions between Cr(III) particles and the analyzed volatile organic compounds, except ascorbic acid. Interactions of Cr(III) and ascorbic acid differ significantly between the solution phase and the particulate phase. The diffusion of Cr(III) and all the VOCs also were observed in a similar order of magnitude (~ 10−5 cm2/s). The results can further assist in exploring the variation in chromium chemistry and reaction rates in the atmospheric particles in the presence of VOCs.
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U2 - 10.1038/s41598-020-74522-x
DO - 10.1038/s41598-020-74522-x
M3 - Article
C2 - 33060789
AN - SCOPUS:85092576215
SN - 2045-2322
VL - 10
JO - Scientific Reports
JF - Scientific Reports
IS - 1
M1 - 17387
ER -