Multiscale modelling of solid/liquid interfaces

Solid/liquid interfaces are ubiquitous from devices to composite materials and are deemed to predict and control the device efficiency and the material properties. In this talk we will present two different multiscale approaches to predict the structure and dynamics of two different solid/liquid interfaces. In the first example we will focus on polymer/surface interfaces and present an easy and fast way to develop the cross-terms (i.e. solid/liquid) for chemically specific coarse-grained potential terms. The newly developed models predict the same interfacial structure as obtained from atomistic simulations but allows the simulations of large, entangled melt.

In the second example, we will present a new procedure to develop ions/graphene interactions for electrolyte solutions in contact with graphitic surfaces. Despite producing a classical model, the new procedure can reproduce the experimental ions adsorption energies which are dominated by the polarization of the surface as the ions approaches.

Finally, we will present a new procedure to calculate the work of adhesion in a solid/liquid interface.

This work was funded via the European Union’s Horizon 2020 research and innovation programme project VIMMP under grant agreement No 760907