Berlin 2015 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 38: Computational Physics of Soft Matter I
CPP 38.11: Vortrag
Mittwoch, 18. März 2015, 12:45–13:00, C 264
Interactions at the solid-liquid interface from a molecular simulation perspective — •Peter Spijker1, Bernhard Reischl2, and Adam Foster1 — 1COMP Centre of Excellence, Department of Applied Physics, Aalto University, Helsinki, Finland — 2Nanochemistry Research Institute, Curtin University, Perth, Australia
Solid-liquid interfaces are ubiquitous and have an important, if not fundamental, role in many phenomena from different fields. But despite the importance of these interfaces, deep understanding of the physical properties of them remains scarce. Atomic force microscopy (AFM) has the advantage of probing the solid-liquid system locally and it allows sub-nanometer studying of the interface. Combined with large-scale molecular dynamics (MD) simulations we are able to start to elucidate the physical origins of the solid-liquid interfaces. Over the last few years considerable experimental and theoretical progress has been made in understanding the water hydration structure on different atomically flat surfaces. In the current work we show how MD simulations and theoretical analysis can be used to understand much more complex hydration structures on non-trivial solid-liquid interfaces (molecular crystals, clay surfaces, etc.) and to allow for as direct comparison as possible between theory and experiment. In the case of the calcite-water interface we modeled the AFM tip and are capable to extract force curves similar to experimental data. Our joined theoretical and experimental approach demonstrates our ability understanding details of these heterogeneous molecular solid-liquid interfaces.