Dresden 2020 – wissenschaftliches Programm
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CPP 37.11: Vortrag
Dienstag, 17. März 2020, 12:30–12:45, ZEU 260
Atomistic modelling of confined molecules between atomically flat surfaces — •Jose D. Cojal Gonzalez and Jürgen P. Rabe — Department of Physics and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany
The contact interface created between an atomically flat cleavage plane of a layered crystal and a 2D material forms a flexible slit or nano pore which can be occupided by (macro)molecules. This arrangement offers a versatile platform for the study of structural, vibrational, elastic and electrical properties of those highly confined molecules. Using molecular dynamics simulations of a graphene-mica slit pore filled with small solvent molecules such as water and ethanol, we provide an instructive model to establish structure and dynamics, i.e. nature and interactions of the molecular layers, mica and graphene. Furthermore, it provides the first step towards the incorporation of larger molecules, such as Rhodamine 6G and dendronized polymers (denpols) in order to complement and better understand the results obtained from Raman spectroscopy and scanning force microscopy measurements.