title: Implicit and explicit solvent models for modeling a bifunctional arene ruthenium hydrogen-storage catalyst: a classical and ab initio molecular simulation study.
abstract: Classical and ab initio, density functional theory- and semiempirical-based molecular simulation, including molecular dynamics, have been carried out to compare and contrast the effect of explicit and implicit solvation representation of tetrahydrofuran (THF) solvent on the structural, energetic, and dynamical properties of a novel bifunctional arene ruthenium catalyst embedded therein. Particular scrutiny was afforded to hydrogen-bonding and energetic interactions with the THF liquid. It was found that the presence of explicit THF solvent molecules is required to capture an accurate picture of the catalyst's structural properties, particularly in view of the importance of hydrogen bonding with the surrounding THF molecules. This has implications for accurate modeling of the reactivity of the catalyst.
authors.affiliation: The SFI Strategic Research Cluster in Solar Energy Conversion, University College Dublin, Belfield, Dublin 4, Ireland; School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, Ireland.
authors.forename: Sateesh
authors.initials: S
authors.lastname: Bandaru
authors.forename: Niall J
authors.initials: NJ
authors.lastname: English
authors.forename: J M D
authors.initials: JM
authors.lastname: MacElroy
keywords: molecular dynamics • explicit solvation • implicit solvation • Hydrogen-Storage Catalyst • RMSD