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Molecular dynamics simulations of electrostatic layer-by-layer self-assembly.

Venkateswarlu Panchagnula·Junhwan Jeon·Andrey V Dobrynin
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Abstract

Electrostatic assembly of multilayered thin films through sequential adsorption of polyions in layer-by-layer fashion utilizes the strong electrostatic attraction between oppositely charged molecules. We perform molecular dynamics simulations of multilayers of flexible polyelectrolytes around a charged spherical particle. Our simulations establish that the charge reversal after each deposition step is a crucial factor for the steady layer growth. The multilayers appear to be nonequilibrium structures.

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AlgorithmsComputer SimulationDNAElectrolytesMacromolecular SubstancesModels, ChemicalPolymersProteinsStatic ElectricityJournal ArticleResearch Support, Non-U.S. Gov'tResearch Support, U.S. Gov't, Non-P.H.S.

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Venkateswarlu Panchagnula, Junhwan Jeon, Andrey V Dobrynin. 2004-07-12. Molecular dynamics simulations of electrostatic layer-by-layer self-assembly.. https://doi.org/10.1103/physrevlett.93.037801

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