PDADMAC/PSS oligoelectrolyte multilayers: Internal structure and hydration properties at early growth stages from atomistic simulations
| Autor: | Baofu Qiao, Martin Vögele, Christian Holm, Jens Smiatek, Marcello Sega, Pedro A. Sánchez |
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| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Models
Molecular Work (thermodynamics) Materials science polyelectrolyte multilayers POLYELECTROLYTE MULTILAYERS layer-by-layer deposition CHARGE COMPENSATION Pharmaceutical Science ATOMISTIC SIMULATIONS Article Analytical Chemistry Ion lcsh:QD241-441 hydration properties chemistry.chemical_compound Molecular dynamics Electrolytes lcsh:Organic chemistry Drug Discovery Soft matter Physical and Theoretical Chemistry chemistry.chemical_classification Molecular Structure Organic Chemistry Layer by layer Substrate (chemistry) Polymer Models Theoretical molecular dynamics HYDRATION PROPERTIES Quaternary Ammonium Compounds Sulfonate chemistry Chemistry (miscellaneous) Chemical physics ddc:540 Molecular Medicine LAYER-BY-LAYER DEPOSITION MOLECULAR DYNAMICS Polyethylenes Algorithms charge compensation atomistic simulations |
| Zdroj: | Molecules Volume 25 Issue 8 Molecules 25(8), 1848-(2020). doi:10.3390/molecules25081848 Molecules, Vol 25, Iss 1848, p 1848 (2020) |
| DOI: | 10.3390/molecules25081848 |
| Popis: | 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 [Sá nchez 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. |
| Databáze: | OpenAIRE |
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