Hansen solubility parameters obtained via molecular dynamics simulations as a route to predict siloxane surfactant adsorption.

Hypothesis: The Hansen Solubility Parameters (HSP) derived from Molecular Dynamics (MD) simulations can be used as a fast approach to predict surfactants adsorption on a solid surface. Experiments and simulations: We focused on the specific case of siloxane-based surfactants adsorption on silicon oxide surface (SiO), encountered in inkjet printing processes. A simplified atomistic model of the SiO surface was designed to enable the computation of its solubility parameter using MD, and to subsequently determine the interactions of the SiO surface with the siloxane-based surfactant and the various solvents employed.

Charge Induced Dynamics of Water in a Graphene-Mica Slit Pore.

We use atomic force microscopy to in situ investigate the dynamic behavior of confined water at the interface between graphene and mica. The graphene is either uncharged, negatively charged, or positively charged. At high humidity, a third water layer will intercalate between graphene and mica.