Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/101656
Title: Atomistic simulation of PDADMAC/PSS oligoelectrolyte multilayers: Overall comparison of tri- And tetra-layer systems
Authors: Sánchez, P. A.
Vögele, M.
Smiatek, J.
Qiao, B.
Sega, M.
Holm, C.
Issue Date: 2019
Publisher: Royal Society of Chemistry
Citation: Atomistic simulation of PDADMAC/PSS oligoelectrolyte multilayers: Overall comparison of tri- And tetra-layer systems / P. A. Sánchez, M. Vögele, J. Smiatek, et al. — DOI 10.1039/c9sm02010a // Soft Matter. — 2019. — Vol. 15. — Iss. 46. — P. 9437-9451.
Abstract: By employing large-scale molecular dynamics simulations of atomistically resolved oligoelectrolytes in aqueous solutions, we study in detail the first four layer-by-layer deposition cycles of an oligoelectrolyte multilayer made of poly(diallyl dimethyl ammonium chloride)/poly(styrene sulfonate sodium salt) (PDADMAC/PSS). The multilayers are grown on a silica substrate in 0.1 M NaCl electrolyte solutions and the swollen structures are then subsequently exposed to varying added salt concentration. We investigated the microscopic properties of the films, analyzing in detail the differences between three- and four-layer systems. Our simulations provide insights into the early stages of growth of a multilayer, which are particularly challenging for experimental observations. We found rather strong complexation of the oligoelectrolytes, with fuzzy layering of the film structure. The main charge compensation mechanism is for all cases intrinsic, whereas extrinsic compensation is relatively enhanced for the layer of the last deposition cycle. In addition, we quantified other fundamental observables of these systems, such as the film thickness, water uptake, and overcharge fractions for each deposition layer. This journal is © The Royal Society of Chemistry.
Keywords: DEPOSITION
ELECTROLYTES
MOLECULAR DYNAMICS
SILICA
SODIUM CHLORIDE
STYRENE
ATOMISTIC SIMULATIONS
DEPOSITION CYCLES
DEPOSITION LAYERS
ELECTROLYTE SOLUTIONS
LARGE-SCALE MOLECULAR DYNAMICS
LAYER BY LAYER DEPOSITION
MICROSCOPIC PROPERTIES
POLY(DIALLYL-DIMETHYL-AMMONIUM CHLORIDE)
MULTILAYERS
URI: http://hdl.handle.net/10995/101656
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85075736932
PURE ID: 11331303
9bfe69ca-26a6-4e77-9e1f-c41e7982464b
ISSN: 1744683X
DOI: 10.1039/c9sm02010a
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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