Address for correspondence:
    Institute of Organic Chemistry and Biochemistry
    Academy of Sciences of the Czech Republic
    Flemingovo nam. 2
    CZ-16610 Prague 6
    Czech Republic

Phone:	+420-220 410 313
Fax:	+420-220 410 320
Secretary:	+420-220 410 321
e-mail:	martina.roeselova(at)uochb.cas.cz

Molecular simulations of aqueous and soft surfaces and interfaces (air/water, air/ice, air/organic, water/organic etc.) and solute-solvent interactions in interfacial environments, in particular those of atmospheric relevance. The aim is to understand at a molecular level the fundamental interactions governing the physics and chemistry of the interfacial processes and to provide physically justified input for the atmospheric models to advance our understanding of air quality issues and global climate change. Examples of recent projects are shown below, for older research click here.


1. Microscopic wetting of heterogeneous organic surfaces

M. Szori, D.J. Tobias, M. Roeselova: Microscopic Wetting of Mixed Self-assembled Monolayers: A Molecular Dynamics Study. J. Phys. Chem. B 113 (2009) 4161-4169

Matrix of snapshots from molecular dynamics simulations of water on self-assembled monolayers of alkanethiols on gold as a function of the fraction of COOH terminated alkanethiols (along the x-axis) and number of water molecules wetting the SAMs (along the y-axis). The fraction of non-wetted surface area of each system is indicated below the corresponding snapshot. Color coding: methyl terminated alkanethiols - green, COOH-terminated alkanethiols - blue, water oxygen - red, water hydrogen - white.


2. Photochemistry of nitrate in sea salt aerosol particles

L.M. Wingen, A.C. Moskun, S.N. Johnson, J.L. Thomas, M. Roeselova, D.J. Tobias, M.T. Kleinman, B.J. Finlayson-Pitts: Enhanced surface photochemistry in chloride-nitrate ion mixtures. Phys. Chem. Chem. Phys. 10 (2008) 5668-5677
This study shows the complex interactions between chloride, sodium and nitrate ions resulting in enhanced photolysis of nitrate in the mixed salt solution droplets compared to pure NaNO3 solution droplets. Color coding: Chloride - yellow, sodium - green, nitrate - blue (nitrogen) and purple (oxygen), water - red (oxygen) and white (hydrogen).


3. Ice-vapor interaction via the quasi-liquid layer on the surface of ice

S. Neshyba, E. Nugent, M. Roeselova, P. Jungwirth: Molecular Dynamics Study of Ice-Vapor Interactions via the Quasi-Liquid Layer. J. Phys. Chem. C 113 (2009) 4597-4604
Snapshots from molecular dynamics simulations of ice: perfect ice crystal (initial condition of the simulation) on the left, ice slab with two open surfaces at 250 K on the right.


4. Oxidation of NaBr aerosol particles by ozone

S. W. Hunt, M. Roeselova, W. Wang, L. M. Wingen, E. M. Knipping, D. J. Tobias, D. Dabdub, B. J. Finlayson-Pitts: Formation of molecular bromine from the reaction of ozone with deliquesced NaBr aerosol: Evidence for interf ace chemistry. J. Phys. Chem. A 108 (2004) 11559-11572
This snapshot from a molecular dynamics simulation aimed at elucidating the mechanism of bromine production from the reaction of ozone with aqueous NaBr aerosol particles shows an ozone molecule (blue) in contact with a bromide ion (purple) at the surface of 1.2M NaBr solution. Sodium ions are depicted in green, oxygen atoms in red, hydrogen atoms in grey.