Structure and dynamics of solid/liquid interface from atomistic simulations

Solid/liquid interfaces are ubiquitous to natural systems, where they play a key role in mineral growth and dissolution, as well as in systems of technological and medical interest, as they are the place where energy conversion and signal transduction occur. To understand and manipulate processes at the interface, a microscopic understanding of their structure at the atomistic details is crucial. In this seminar, I will present our recent work on atomistic molecular dynamics simulations aiming to characterize the solid/liquid interfaces in terms of structure, dynamics, and reactivity. In particular, in the first part, I will present our results on the ab initio simulations of water/solid interfaces with an emphasis on our method to calculate vibrational interfacial spectra. In a synergic approach with experiments, this has permitted us to unveil the peculiar water behavior at different charged interfaces [1,2]. In the second part, I will present some recent results on ionic liquids at metal interfaces, where information about the structure and dynamics of the double layer is revealed, and the interfacial differential capacitance and the charging mechanism are discussed [3,4].