title: Dual-scale modeling of benzene adsorption onto Ni(111) and Au(111) surfaces in explicit water.
abstract: We present a multiscale modeling approach for studying interactions of organic molecules with metal surfaces in explicit water. The approach is based on combining adsorption energies of isolated molecules on transition metal surfaces calculated by ab initio density functional methods and classical molecular dynamics simulations using atomistically detailed force fields. The interaction of benzene with Ni(111) and Au(111) surfaces was studied. It is shown that a strong affinity of water for the hydrophilic surfaces makes benzene adsorption on Au thermodynamically unfavorable, while on Ni there is no preference. The work presented here serves as a first step in modeling the interactions of larger organic molecules with metal surfaces.
authors.affiliation: Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany.
authors.forename: Pim
authors.initials: P
authors.lastname: Schravendijk
authors.forename: Nico
authors.initials: N
authors.lastname: van der Vegt
authors.forename: Luigi
authors.initials: L
authors.lastname: Delle Site
authors.forename: Kurt
authors.initials: K
authors.lastname: Kremer
mesh_terms: D000327:Adsorption; D001554:Benzene / Q000737:chemistry*; D006046:Gold / Q000737:chemistry*; D008956:Models, Chemical; D009532:Nickel / Q000737:chemistry*; D013499:Surface Properties; D014867:Water / Q000737:chemistry
chemical_list: D014867:Water; D006046:Gold; D009532:Nickel; D001554:Benzene