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Original title:
Does oxidation make the organic aerosol coatings more hydrophilic? Insight from molecular dynamics study of oxidized surfactant monolayers
Authors: Roeselová, Martina ; Khabiri, Morteza ; Cwiklik, Lukasz
Document type: Papers
Conference/Event: Výroční konference České aerosolové společnosti /13./, Třeboň (CZ), 2012-10-25 / 2012-10-26
Year: 2012
Language: eng
Abstract: Organic compounds are ubiquitous in atmospheric aerosols. The morphology and structure of the organic phase affect the optical properties of the aerosols, their heterogeneous reactivity as well as their ability to nucleate cloud droplets and ice particles. It is commonly assumed that atmospheric oxidative ageing of the organic material, leading to the formation of polar groups such as carbonyl (=O), hydroxyl (-OH) and carboxylic acid (-COOH), will render the aerosol particle surfaces increasingly more hydrophilic, hence, able to take up more water. Field measurements have shown that a large fraction of the organic material found in aerosols are surface active compounds, such as fatty acids and lipids(Tervahattu, 2002 and 2005). An inverted micelle structure, with an aqueous core surrounded by an organic surfactant layer, has thus been proposed for aqueous aerosols, both marine and continental (Donaldson, 2006). While recent experiments suggest the existence of more complex structures, such as organic inclusions and surfactant lenses (Dennis-Smither, 2012), a monolayer (ML) of surface active organics on an aqueous subphase (the so called Langmuir monolayers) represents the basic model system used in laboratory studies aimed at elucidating the effect of oxidative processes on structural properties of organic coatings on aerosol particles. In our previous work, we used molecular dynamics computer simulations to study the structure and stability of oxidized phospholipid MLs (Khabiri, 2012). In this contribution, we employed the molecular dynamics simulation technique to investigate – with atomistic resolution – structural changes occuring in a fatty acid ML upon moderate degree of oxidation.
Keywords: atmospheric aerosols; hydrophilic; hydrophobic; organic coatings; oxidation
Project no.: CEZ:AV0Z40550506 (CEP), CEZ:AV0Z40400503 (CEP), ME09064 (CEP)
Funding provider: GA MŠk
Host item entry: Sborník 13. výroční konference České aerosolové společnosti, ISBN 978-80-86186-40-5
Institution: Institute of Organic Chemistry and Biochemistry AS ČR (web)
Document availability information: Fulltext is available at the institute of the Academy of Sciences.
Original record: http://hdl.handle.net/11104/0212818
Permalink: http://www.nusl.cz/ntk/nusl-126874
The record appears in these collections:
Research > Institutes ASCR > Institute of Organic Chemistry and Biochemistry
Conference materials > Papers
Authors: Roeselová, Martina ; Khabiri, Morteza ; Cwiklik, Lukasz
Document type: Papers
Conference/Event: Výroční konference České aerosolové společnosti /13./, Třeboň (CZ), 2012-10-25 / 2012-10-26
Year: 2012
Language: eng
Abstract: Organic compounds are ubiquitous in atmospheric aerosols. The morphology and structure of the organic phase affect the optical properties of the aerosols, their heterogeneous reactivity as well as their ability to nucleate cloud droplets and ice particles. It is commonly assumed that atmospheric oxidative ageing of the organic material, leading to the formation of polar groups such as carbonyl (=O), hydroxyl (-OH) and carboxylic acid (-COOH), will render the aerosol particle surfaces increasingly more hydrophilic, hence, able to take up more water. Field measurements have shown that a large fraction of the organic material found in aerosols are surface active compounds, such as fatty acids and lipids(Tervahattu, 2002 and 2005). An inverted micelle structure, with an aqueous core surrounded by an organic surfactant layer, has thus been proposed for aqueous aerosols, both marine and continental (Donaldson, 2006). While recent experiments suggest the existence of more complex structures, such as organic inclusions and surfactant lenses (Dennis-Smither, 2012), a monolayer (ML) of surface active organics on an aqueous subphase (the so called Langmuir monolayers) represents the basic model system used in laboratory studies aimed at elucidating the effect of oxidative processes on structural properties of organic coatings on aerosol particles. In our previous work, we used molecular dynamics computer simulations to study the structure and stability of oxidized phospholipid MLs (Khabiri, 2012). In this contribution, we employed the molecular dynamics simulation technique to investigate – with atomistic resolution – structural changes occuring in a fatty acid ML upon moderate degree of oxidation.
Keywords: atmospheric aerosols; hydrophilic; hydrophobic; organic coatings; oxidation
Project no.: CEZ:AV0Z40550506 (CEP), CEZ:AV0Z40400503 (CEP), ME09064 (CEP)
Funding provider: GA MŠk
Host item entry: Sborník 13. výroční konference České aerosolové společnosti, ISBN 978-80-86186-40-5
Institution: Institute of Organic Chemistry and Biochemistry AS ČR (web)
Document availability information: Fulltext is available at the institute of the Academy of Sciences.
Original record: http://hdl.handle.net/11104/0212818
Permalink: http://www.nusl.cz/ntk/nusl-126874
The record appears in these collections:
Research > Institutes ASCR > Institute of Organic Chemistry and Biochemistry
Conference materials > Papers
Record created 2012-11-09, last modified 2021-11-24