We have used molecular dynamics simulations of citrate-capped gold nanostructures to make four separate determinations: The binding preferences of citrate molecules on different gold surfaces, the thermal transport properties near the interface, the vibrational power spectra on both sides of the interface, and charge penetration and degree of polarization at the interface. The main conclusion from the binding studies was that citrate binding is more heavily influenced by nanostructure curvature rather than surface polarization. Polarization does, however, lead to an increase in the interfacial thermal conductance in all systems studied. This increase in G is much more pronounced in the nanoparticle systems. Polarization also causes a small increase in solvent thermal conductivity, λ , near the metal surface in the planar systems.