poster and abstracts

WYDZIAŁ CHEMII UMCS
i
LUBELSKI ODDZIAŁ
POLSKIEGO TOWARZYSTWA CHEMICZNEGO
zapraszają serdecznie wszystkich zainteresowanych
na seminaria naukowe z udziałem gości z Uniwersytetu
w Edynburgu
Plan seminariów:
1. Czwartek 11.12.2008 godz. 11, sala 616, Collegium
Chemicum
„Polimer physisorption: from chains to stars” –
Alexandros Chremos, Uniwersytet w Edynburgu
„Adsorption on chiral nanostructured surfaces”Paweł Szabelski, Wydział Chemii UMCS
2. Piątek 12.12.2008 godz. 11.00, sala 212, ul. Gliniana 33
„Flat histogram Monte Carlo sampling schemes” Georg Ganzenmueller, Uniwersytet w Edynburgu
„Archimedean tiling in monolayer films formed on
surfaces of square symmetry” - Andrzej Patrykiejew,
Wydział Chemii UMCS
prof. Anna Deryło-Marczewska
(Przewodnicząca Lubelskiego Oddziału PTChem)
„Polimer physisorption: from chains to stars”
This presentation is focused on the adsorption of polymers on smooth surfaces
studied with coarse-grained, bead-spring molecular models and with Langevin
dynamics computer simulations. In particular we look at the effects of changing
the polymeric architecture from linear to star.
„Flat histogram Monte Carlo sampling schemes”
Flat histogram sampling techniques constitute a powerful technique in the toolbox
of a Monte Carlo simulator. Traditional Boltzmann Monte Carlo sampling often
suffers from a restricted sampling range due to the existence of free energy
barriers, while corresponding non-Boltzmann flat histogram algorithm effectively
eliminates these free energy barriers. In this presentation a short overview over
the history of these methods will be given and then recent advances in this field
including a general formalism which enables the systematic derivation of Monte
Carlo acceptance rules for flat-histogram sampling schemes will be discussed.
Applications of such algorithms are shown for the vapour/liquid transitions in nonpolar, polar and ionic fluids, and order/disorder transitions for a model
superconductor.