Molecular simulations of grafted metal-chelating monolayers: methodology, structure and energy

Florent Goujon (1) , Christine Bonal (1) , Benoit Limoges (2) , Patrice Malfreyt (1)

1 LTIM - Laboratoire de Thermodynamique et Interactions Moléculaires
2 LEM (UMR_7591) - Laboratoire d'Electrochimie Moléculaire

We report molecular dynamics simulations of monolayers of copper complexes covalently attached to a graphite surface in water. Simulations are performed to calculate the structural (density profiles, distribution functions), dynamical (diffusion coefficients) and energetical properties of typical systems presenting a finite length in the third dimension. The results are discussed as a function of the method used for computing the long-range Coulombic interactions. Three different methodologies are used: a two dimensional method (HKE) more extensively in simulation time, the standard Ewald summation technique (EW3D) and the corrected Ewald method (EW3DC). From a computational viewpoint, the comparison between methods is essential to establish the set-up conditions and it represents a pre-requisite work before further investigating these grafted systems. We complete this study by providing a molecular description (structure, energy, diffusion, hydration) of the grafted monolayers of copper complexes and of the water molecules.

Mots clés: molecular dynamics; long-range electrostatic interactions; monolayers; grafted surface; methodology

Domaines: Agrégats Moléculaires et Atomiques [physics.atm-clus]

Florent Goujon, Christine Bonal, Benoit Limoges, Patrice Malfreyt. Molecular simulations of grafted metal-chelating monolayers: methodology, structure and energy. Molecular Physics, 2008, 106 (11), pp.1397-1411. ⟨10.1080/00268970802235557⟩. ⟨hal-00513214⟩