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Atomistic Simulation of Oligoelectrolyte Multilayers Growth

  • Pedro A. SánchezEmail author
  • Jens Smiatek
  • Baofu Qiao
  • Marcello Sega
  • Christian Holm
Conference paper

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 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Notes

Acknowledgements

We acknowledge the Deutsche Forschungsgemeinschaft (DFG) within the Priority Program SSP 1369 for its financial support to this research.

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Copyright information

© Springer International Publishing Switzerland 2016

Authors and Affiliations

  • Pedro A. Sánchez
    • 1
    Email author
  • Jens Smiatek
    • 2
  • Baofu Qiao
    • 3
  • Marcello Sega
    • 1
  • Christian Holm
    • 2
  1. 1.University of ViennaWienAustria
  2. 2.Institute for Computational PhysicsUniversität StuttgartStuttgartGermany
  3. 3.Chemical Sciences and Engineering DivisionArgonne National LaboratoryArgonneUSA

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