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- W2012944299 abstract "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." @default.
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- W2012944299 date "2008-06-10" @default.
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- W2012944299 title "Molecular simulations of grafted metal-chelating monolayers: methodology, structure and energy" @default.
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- W2012944299 doi "https://doi.org/10.1080/00268970802235557" @default.
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