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Model HULIS compounds in nanoaerosol clusters: investigations of surface tension and aggregate formation using molecular dynamics simulations
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0001-6508-8355
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0001-8198-9284
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2011 (English)In: Atmospheric Chemistry And Physics, ISSN 1680-7316, E-ISSN 1680-7324, Vol. 11, no 13, 6549-6557 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2011. Vol. 11, no 13, 6549-6557 p.
Keyword [en]
SOLUBLE ORGANIC-COMPOUNDS, LINEAR CONSTRAINT SOLVER, PARTICLE MESH EWALD, ATMOSPHERIC PARTICLES, AQUEOUS-SOLUTIONS, WATER DROPLETS, KOHLER THEORY, FINE AEROSOL, NUCLEUS, LINCS
National Category
Meteorology and Atmospheric Sciences Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-39537DOI: 10.5194/acp-11-6549-2011ISI: 000292728400025Scopus ID: 2-s2.0-79960194258OAI: oai:DiVA.org:kth-39537DiVA: diva2:440354
Funder
Swedish Research Council, 20093614Swedish e‐Science Research Center
Note
QC 20110912Available from: 2011-09-12 Created: 2011-09-12 Last updated: 2017-12-08Bibliographically approved

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Li, XinTu, YaoquanÅgren, Hans

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