Hydration Structure of Diamondoids from Reactive Force Fields

Diamondoids are promising materials for applications in catalysis and nanotechnology. Since many of their aqueous environments, to understand function it is essential know the structure dynamics water molecules first hydration shells. In this study, we adapt a reactive force field (ReaxFF) atomistically resolved molecular simulations hydrated diamondoids characterize interfacial structure. We parametrize validate against geometry-optimized structures from density functional theory. compare results around with all partial charges set zero, charged smooth spheres, find qualitatively similar structuring cases. However, response most sensitive diamondoids. From systematic exclusion atomistic detail, can draw generic conclusions about nature hydrophobic effect at nanoparticle interfaces link The interactions between discrete on short length scales affect strongly, but seems be stable these scale surface perturbations. Our methods workflow present transferable other hydrocarbons systems.