Atomistic simulation of PDADMAC/PSS oligoelectrolyte multilayers: overall comparison of tri- and tetra-layer systems
| Autor: | Jens Smiatek, Pedro A. Sánchez, Christian Holm, Marcello Sega, Baofu Qiao, Martin Vögele |
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| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
MICROSCOPIC PROPERTIES
Materials science STYRENE POLY(DIALLYL-DIMETHYL-AMMONIUM CHLORIDE) DEPOSITION CYCLES FOS: Physical sciences 02 engineering and technology Substrate (electronics) Electrolyte Condensed Matter - Soft Condensed Matter ATOMISTIC SIMULATIONS 010402 general chemistry 01 natural sciences SODIUM CHLORIDE chemistry.chemical_compound ELECTROLYTE SOLUTIONS Physics - Chemical Physics Mesoscale and Nanoscale Physics (cond-mat.mes-hall) MULTILAYERS Deposition (phase transition) ddc:530 DEPOSITION SILICA LARGE-SCALE MOLECULAR DYNAMICS Thin film Chemical Physics (physics.chem-ph) DEPOSITION LAYERS Aqueous solution Condensed Matter - Mesoscale and Nanoscale Physics ELECTROLYTES General Chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 0104 chemical sciences LAYER BY LAYER DEPOSITION Sulfonate chemistry Chemical engineering Ionic strength Soft Condensed Matter (cond-mat.soft) MOLECULAR DYNAMICS 0210 nano-technology Layer (electronics) |
| Zdroj: | Soft Matter Soft Matter 15(2019), 9437-9451 Soft matter 15(46), 9437-9451 (2019). doi:10.1039/C9SM02010A |
| DOI: | 10.1039/C9SM02010A |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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