Journal Article

FZJ-2020-04280

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png PDADMAC/PSS Oligoelectrolyte Multilayers: Internal Structure and Hydration Properties at Early Growth Stages from Atomistic Simulations

Sánchez, P. A. (Corresponding author) ; Vögele, M. ; Smiatek, J. ; Qiao, B. ; Sega, M.FZJ* ; Holm, C.

2020
MDPI70206 Basel

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Please use a persistent id in citations: http://hdl.handle.net/2128/26059  doi:10.3390/molecules25081848

Abstract: We analyze the internal structure and hydration properties of poly(diallyl dimethyl ammonium chloride)/poly(styrene sulfonate sodium salt) oligoelectrolyte multilayers at early stages of their layer-by-layer growth process. Our study is based on large-scale molecular dynamics simulations with atomistic resolution that we presented recently [Sánchez et al., Soft Matter 2019, 15, 9437], in which we produced the first four deposition cycles of a multilayer obtained by alternate exposure of a flat silica substrate to aqueous electrolyte solutions of such polymers at 0.1M of NaCl. In contrast to any previous work, here we perform a local structural analysis that allows us to determine the dependence of the multilayer properties on the distance to the substrate. We prove that the large accumulation of water and ions next to the substrate observed in previous overall measurements actually decreases the degree of intrinsic charge compensation, but this remains as the main mechanism within the interface region. We show that the range of influence of the substrate reaches approximately 3 nm, whereas the structure of the outer region is rather independent from the position. This detailed characterization is essential for the development of accurate mesoscale models able to reach length and time scales of technological interest.

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Contributing Institute(s):

1. Helmholtz-Institut Erlangen-Nürnberg Erneuerbare Energien (IEK-11)

Research Program(s):

1. 121 - Solar cells of the next generation (POF3-121) (POF3-121)

Appears in the scientific report 2020

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