Atomistic simulation of oligoelectrolyte multilayers growth

Pedro A. Sánchez*, Jens Smiatek, Baofu Qiao, Marcello Sega, Christian Holm

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingChapter

1 Scopus citations

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.

Original languageEnglish (US)
Title of host publicationHigh Performance Computing in Science and Engineering '15
Subtitle of host publicationTransactions of the High Performance Computing Center, Stuttgart (HLRS) 2015
PublisherSpringer International Publishing
Pages215-228
Number of pages14
ISBN (Electronic)9783319246338
ISBN (Print)9783319246314
DOIs
StatePublished - Jan 1 2016

ASJC Scopus subject areas

  • Computer Science(all)
  • Physics and Astronomy(all)
  • Mathematics(all)
  • Chemistry(all)

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    Sánchez, P. A., Smiatek, J., Qiao, B., Sega, M., & Holm, C. (2016). Atomistic simulation of oligoelectrolyte multilayers growth. In High Performance Computing in Science and Engineering '15: Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2015 (pp. 215-228). Springer International Publishing. https://doi.org/10.1007/978-3-319-24633-8_14