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Model HULIS compounds in nanoaerosol clusters : investigations of surface tension and aggregate formation using molecular dynamics simulations
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- Hede, Thomas, 1975- (author)
- Stockholms universitet,Meteorologiska institutionen (MISU)
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- Li, Xin (author)
- KTH,Teoretisk kemi och biologi
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- Leck, Caroline (author)
- Stockholms universitet,Meteorologiska institutionen (MISU)
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- (creator_code:org_t)
- 2011-07-08
- 2011
- English.
- In: Atmospheric Chemistry And Physics. - : Copernicus GmbH. - 1680-7316 .- 1680-7324. ; 11:13, s. 6549-6557
- Journal article (peer-reviewed)
Abstract
Subject headings
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- Cloud condensation nuclei act as cores for water vapour condensation, and their composition and chemical properties may enhance or depress the ability for droplet growth. In this study we use molecular dynamics simulations to show that model humic-like substances (HULIS) in systems containing 10 000 water molecules mimic experimental data well referring to reduction of surface tension. The model HULIS compounds investigated in this study are cis-pinonic acid (CPA), pinic acid (PAD) and pinonaldehyde (PAL). The structural properties examined show the ability for the model HULIS compounds to aggregate inside the nanoaerosol clusters.
Subject headings
- NATURVETENSKAP -- Geovetenskap och miljövetenskap -- Meteorologi och atmosfärforskning (hsv//swe)
- NATURAL SCIENCES -- Earth and Related Environmental Sciences -- Meteorology and Atmospheric Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Keyword
- SOLUBLE ORGANIC-COMPOUNDS
- LINEAR CONSTRAINT SOLVER
- PARTICLE MESH EWALD
- ATMOSPHERIC PARTICLES
- AQUEOUS-SOLUTIONS
- WATER DROPLETS
- KOHLER THEORY
- FINE AEROSOL
- NUCLEUS
- LINCS
- atmosfärvetenskap och oceanografi
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- ref (subject category)
- art (subject category)
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- Ågren, Hans
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