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Laboratoire d'Electrochimie Moleculaire, LEM, Paris

UMR CNRS - Université Paris Diderot - Paris France

   
 
Master Frontiers in Chemistry | UFR de Chimie - Université Paris Diderot - Paris 7 CNRS - Institut de chimie Université de Paris Master Chimie Sorbonne Paris Cité UFR de Chimie - Université Paris Diderot - Paris 7 CNRS - Institut de chimie
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Université Paris Diderot
Université de Paris CNRS, Centre National de la Recherche Scientifique
 
 


Le LEM - Publications: Abstracts

Publication 633

Molecular Physics 106, 1397-1411, 2008.
DOI: 10.1080/00268970802235557
 

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

F. Goujon, C. Bonal, B. Limoges and P. Malfreyt

Laboratoire de Thermodynamique et Interactions Moléculaires, Université Blaise Pascal, Aubière, France, and Laboratoire d’Electrochimie Moléculaire, Université Paris Diderot, UMR CNRS 7591, 2 place Jussieu, 75251 Paris Cedex 05, France

 


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.

 
   
 
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