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Aerosol Dynamics – Mathematical Formulation, Numerical Solution
Pušman, Jan ; Ždímal, Vladimír
Mathematical and computer modeling of aerosols is used in a wide range of applications including atmospheric physics and chemistry, environmental protection, nuclear safety and industrial applications such as the production of nanomaterials. The aim of this work is twofold. We present a closer look at some aspects of mathematical modeling of aerosols as sub-discipline of continuum mechanics. We provide an overview of common methods and we discuss limitations on their applicability. The long-term goal of authors is to create a new solver of aerosol dynamics based on OpenFOAM platform. A mathematical formulation of the problem is given in terms of Navier-Stokes- Fourier system coupled with evolutionary equation governing aerosol size distribution. Trial numerical simulations in a 2D channel were performed under physically simplified conditions.
Fulltext: content.csg -  PDF
Plný tet: SKMBT_C22012102615340 - PDF
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Nanoparticle Formation by Thermal Decomposition and Oxidation of Manganese(II) Acetylacetonate
Moravec, Pavel ; Smolík, Jiří ; Bakardjieva, Snejana ; Levdansky, V.V.
Over the last decade, Mn and MnOx nanoparticles has been extensively investigated due to their great importance in catalysis, electrochemistry, ion exchange materials, batteries and other areas (Si et al., 2005; Han et al., 2006). This work describes preliminary experiments producing manganese nanoparticles by metal organic chemical vapor deposition (MOCVD) using manganese(II) acetylacetonate (MnAA) as a precursor.
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Plný tet: SKMBT_C22012102615333 - PDF
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Air Quality in the Indoor Environment of Libraries and Archives
Mašková, Ludmila ; Smolík, Jiří
The aim of this study is to investigate concentrations and sources of airborne PM and gaseous pollutants in the indoor environment of the archives, and to establish the relationship between the indoor and outdoor environment. In 2012 the measurements take place at Zlatá Koruna and Třeboň and in 2013 at Osek and Prague. The results indicated outdoor air as the most probable source of particles in the indoor environment of archives at Zlatá Koruna and Třeboň. The penetration of particles at Třeboň was higher than at Zlatá Koruna. These results were confirmed by measurements of ventilation rate, which was at Třeboň almost ten times higher than at Zlatá Koruna.
Fulltext: content.csg - PDF
Plný tet: SKMBT_C22012102615332 - PDF
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Mass Size Distribution of Water Soluble Ions in Prague and Wiena in Summer
Schwarz, Jaroslav ; Vodička, Petr ; Zíková, Naděžda ; Hitzenberger, R.
Aerosol mass size distribution is a key factor that influences aerosol behavior both on local (health effects, visibility) and global (global warming) level. The content of water soluble ions is the most important factor controlling hygroscopic behavior of aerosol particles. Hygroscopicity is a substantial parameter for particle deposition in lungs, particle – cloud interactions, aerosol optical effects etc. Therefore we studied size distribution of water soluble ions in two Central European capitals – Prague and Vienna. In this work, the results from summer campaigns are presented.
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Plný tet: SKMBT_C22012102615330 - PDF
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Statistical Evaluation of New Particles Formation Events at Košetice Station
Zíková, Naděžda ; Ždímal, Vladimír
In this work, we present a basic statistical evaluation of NPF at Košetice background station in the region of middle Europe.Variability between the two years is not high, especially ratio of NPF events to all classifiable days varies only by several percents between the two years. Results from Košetice station are very similar to those from Hyytiala station (Finland), despite different geographical location and different time periods.
Fulltext: content.csg - PDF
Plný tet: SKMBT_C22012102615331 - PDF
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Does oxidation make the organic aerosol coatings more hydrophilic? Insight from molecular dynamics study of oxidized surfactant monolayers
Roeselová, Martina ; Khabiri, Morteza ; Cwiklik, Lukasz
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.
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Molecular simulations unravel preference of haloalkanes for the air/water interface
Habartová, Alena ; Minofar, Babak ; Obisesan, A. ; Roeselová, Martina
Halogenated organics are emitted into the atmosphere from a variety of sources of both natural and anthropogenic origin (Finlayson-Pitts et al., 2000). Their uptake at the surface of aerosols can affect their reactivity, for example in processes which take part in ozone destruction due to production of reactive chlorine, bromine and iodine radicals. This study presents results of molecular dynamic (MD) simulations carried out to investigate the interaction of short-chain haloalkanes with aqueous surfaces. We report on a free energy minimum that the haloalkanes exhibit at the air/water interface.
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