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

Dhawal Shah, Mirat Karibayev, Enoch Kwasi Adotey, Mehdi Amouei Torkmahalleh*

*المؤلف المقابل لهذا العمل

نتاج البحث: المساهمة في مجلةArticleمراجعة النظراء

10 اقتباسات (Scopus)

ملخص

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.

اللغة الأصليةEnglish
رقم المقال17387
دوريةScientific Reports
مستوى الصوت10
رقم الإصدار1
المعرِّفات الرقمية للأشياء
حالة النشرPublished - ديسمبر 1 2020
منشور خارجيًانعم

ASJC Scopus subject areas

  • ???subjectarea.asjc.1000???

بصمة

أدرس بدقة موضوعات البحث “Impact of volatile organic compounds on chromium containing atmospheric particulate: insights from molecular dynamics simulations'. فهما يشكلان معًا بصمة فريدة.

قم بذكر هذا