FWO-Institutskolloquium “Interactions at the solid-liquid interface from a molecular simulation perspective”

Date

Sep 3, 2015

Time

10:00 AM - 11:00 AM

Speaker

Peter Spijker

Affiliation

COMP Centre of Excellence, Department of Applied Physics, Aalto University Helsinki

Language

en

Main Topic

Physik

Other Topics

Physik

Host

Jana Gorzitze

Description

Solid-liquid (SL) interfaces are ubiquitous and have an important, if not fundamental, role in many phenomena from different fields such as surface science, materials science, biology, chemistry and nanotechnology. It is the precise interaction between solids and liquids that determines many of the interface properties, such as wet-ting, friction and heat transfer. Despite the importance of SL interfaces, deep understanding of the physical properties of them remains scarce, and experimental data (especially at the microscopic scale) is still limited. This is mainly caused by the difficulty obtaining experimental information, due to the molecular complexity of SL interfaces as well as the mobile na-ture of liquids. Widely used techniques such as NMR or X-ray diffraction can provide high resolution but need averaging over a large ensemble of molecules, making it difficult, but not impossible, to tackle systems that are in-homogeneous at the nanoscale such as SL interfaces. Local probe techniques like scanning tunnelling micros-copy (STM) and atomic force microscopy (AFM) can in principle overcome these difficulties and allow for un-precedented insight at the SL interfaces. Another, very promising, approach to study SL interfaces is with theoretical models, mainly through computer simulation techniques. Computational modelling has the advantage that it overcomes problems associated with experiments (e.g., per-turbation) and depending on the desired accuracy different techniques are available, ranging from ab initio modelling to simulation techniques based on empirical force fields, like molecular dynamics (MD). Moreover, simulations give unprecedented insight in processes occurring at the smallest scale (both in time and space), inaccessible to experimental methods. In this talk we will review the different modelling approaches to study SL interfaces and also focus on our latest results for different systems, including the calcite-water and calcite-alcohol interfaces, but also on molecular crystals and clay surfaces. Also the presence and influence of ions at the SL interface will be addressed. In the talk we show how MD simulations and theoretical analysis can be used to understand these much more com-plex hydration structures on non-trivial SL interfaces and how to allow for as direct comparison as possible be-tween theory and experiment.

Last modified: Sep 3, 2015, 9:46:50 AM