Atomistic Simulation of Oligoelectrolyte Multilayers Growth

Pedro A. Sánchez (), Jens Smiatek (), Baofu Qiao (), Marcello Sega () and Christian Holm ()
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Pedro A. Sánchez: University of Vienna
Jens Smiatek: Universität Stuttgart, Institute for Computational Physics
Baofu Qiao: Argonne National Laboratory, Chemical Sciences and Engineering Division
Marcello Sega: University of Vienna
Christian Holm: Universität Stuttgart, Institute for Computational Physics

A chapter in High Performance Computing in Science and Engineering ’15, 2016, pp 215-228 from Springer

Abstract: Abstract We simulate at the atomistic scale the layer-by-layer growth of a four layers thin film of poly(diallyl dimethyl ammonium chloride)/poly(styrene sulfonate sodium salt) oligomers adsorbed on a silica substrate. The simulation is intended to provide atomistic details on the structure of a swollen multilayer in solutions with different concentrations of added salt ions. The scale of the simulated system has been chosen to produce, at a minimum computing cost, a reasonable estimation of some selected mesoscopic structural parameters that are measurable with current experimental techniques.

Keywords: Atomistic Simulation; Coverage Fraction; Multilayer Thin Film; Simulation Protocol; Diallyl Dimethyl Ammonium Chloride (search for similar items in EconPapers)
Date: 2016
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-319-24633-8_14

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DOI: 10.1007/978-3-319-24633-8_14

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