Simulation of Wetting and Interfacial Behavior of Quaternary Ammonium and Phosphonium Ionic Liquid Nanodroplets Over Face-Centered Cubic Metal Surfaces.

Abstract

We studied the behavior of quaternary ammonium- and phosphonium-based ([N2225][NTf2] and [P2225][NTf2]) ionic liquid (IL) nanodroplets on copper (Cu) and platinum (Pt) metal surfaces using classical molecular dynamics simulations. Solid-liquid interactions were underpinned by studying the dynamic spreading, contact angle, time-dependent binding energies, mean-square displacements, number and charge density profiles, and orientational distribution of these two IL nanodroplets. In particular, the role and importance of different crystallographic facets of face-centered cubic metal surface [Cu(100), Cu(111), Pt(100), and Pt(111)] were investigated. The results indicate a vast variety of properties that are dictated highly by the structure of different crystallographic facets of the metal substrate. The nature of the facet (e.g., the atomic arrangement symmetry, the extent of closed packed, and the unit cell size) leads to an extended scale spreading of the ILs on the surface with the (111) index but not with the (100) index, while the nature of metals itself plays a role.