Seminarium "Teoria i Modelowanie Nanostruktur"
2018-06-14 (Czwartek)
Zapraszamy do sali 1.02, ul. Pasteura 5 o godzinie 17:15 
Marzena Prus (Institute of Physical Chemistry PAS)Time-resolved study of calcium carbonate precipitation
2018-05-24 (Czwartek)
Zapraszamy do sali 1.02, ul. Pasteura 5 o godzinie 17:15
Aleksei Koshevarnikov (IFT UW)Nonempirical Anharmonic Calculations of Absorption Spectral Characteristics of H-bonded Complexes
2018-01-18 (Czwartek)
Zapraszamy do sali 1.02, ul. Pasteura 5 o godzinie 17:15
Monika Mycroft (Faculty of Physics, UW)A microscopic explanation of microwave spin pumping in spintronics
I will present a microscopic mechanism that underlies microwave spin pumping (as explained in https://arxiv.org/abs/1711.06048). This mechanism draws on the physics of dynamic nuclear polarisation and predicts that microwave spin pumping is equally feasible (though with different efficiencies) in both magnetic and non-magnetic metals
2017-12-07 (Czwartek)
Zapraszamy do sali 1.02, ul. Pasteura 5 o godzinie 17:15
Agnieszka Jamróz (IFT UW)Simulation scheme for determination of stability, ordering and electronic properties in 2D C-B-N alloys
A simulation scheme capable to determine structural and electronic properties of two-dimensional hexagonal C-B-N alloys will be presented. We combine multi-scale modeling methods, such as Bond Order Empirical Potential, Monte Carlo Metropolis method, Tight Binding method, as well as ab initio computational tools for validation of the results. The developed method should allow for handling big systems containing thousands of atoms. Overview of current results and plans for further development of the code will be shown.
2017-11-23 (Czwartek)
Zapraszamy do sali 1.02, ul. Pasteura 5 o godzinie 17:15
Mateusz Wlazło (IFT UW)Ab initio insight on mechanisms of CH4 and CO2 surface-catalyzed reactions
In my talk I will outline an ab initio approach to compute accurate free energy profiles of reactions with an arbitrary reaction coordinate (RC). It involves carrying out molecular dynamics simulations (MD) with geometrical constraints that define the RC. The resulting biased simulation facilitates sampling of rare events with efficiency unreachable in standard ab initio MD. Free energy landscape is obtained by thermodynamic integration from the constraint forces. I will focus on methane (CH4) and carbon dioxide (CO2) dissociative adsorption on graphene. Energetics of these reactions allow us to gain insight on CH4-CO2 exchange reactions as well as the mechanisms of graphene CVD growth from hydrocarbon precursors.