Modeling the Structure and Dynamics of Polyelectrolyte Multilayers

Cerda, James J.; Holm, Christian; Qiao, Botao

doi:10.1002/9781118165850.ch5

Cited by 4 publications

(2 citation statements)

References 220 publications

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“…Several other aspects determining the formation and properties of PEMs, as the nature of the ions in the dipping solution [45][46][47][48] , the internal distributions of ions and solvent [49][50][51] or the short-range interactions, 27 have been also addressed. More detailed reviews on available studies on PEMs systems can be found in references 26,29,52 .…”

Section: Introductionmentioning

confidence: 99%

Atomistic simulation of PDADMAC/PSS oligoelectrolyte multilayers: overall comparison of tri- and tetra-layer systems

et al. 2019

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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 0.1M 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-layers systems. Our simulations provide insights on the early stages of growth of a multilayer, which are particularly challenging for experimental observations. We found a rather strong entanglement of the oligoelectrolytes, with a fuzzy layering of the film structure. The main charge compensation mechanism is for all cases intrinsic, whereas extrinsic compensation is relatively ehanced for the layer of the last deposition cycle. In addition, we quantified other fundamental observables of these systems, as the film thickness, water uptake, and overcharge fractions for each deposition layer.

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Section: Introductionmentioning

confidence: 99%

Atomistic simulation of PDADMAC/PSS oligoelectrolyte multilayers: overall comparison of tri- and tetra-layer systems

et al. 2019

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“…In addition, most computer simulation studies have been based on top-down coarse-grained modeling approaches, characterized by rough approximations and a very limited connection with the microscopic properties of the system. For an overview about theoretical modeling and experimental work performed on PEMs and its open challenges the reader is addressed to recent literature 4,[9][10][11][12] and references therein.…”

Section: Introductionmentioning

confidence: 99%

Layer-by-Layer Formation of Oligoelectrolyte Multilayers: A Combined Experimental and Computational Study

et al. 2014

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For the first time, the combination of experimental preparation and results of fully atomistic simulations of an oligoelectrolyte multilayer (OEM) made of poly(diallyl dimethyl ammonium chloride)/poly(styrene sulfonate sodium salt) (PDADMAC/PSS) is presented. The layer-bylayer growth was carried out by dipping silica substrates in oligoelectrolyte solutions and was * To whom correspondence should be addressed † modeled by means of atomistic molecular dynamics simulations with a protocol that mimics the experimental procedure up to the assembly of four layers. Measurements of OEM thickness, surface roughness and amount of adsorbed oligoelectrolyte chains obtained from both approaches are compared. A good agreement between simulated and experimental results was found, with some deviations due to intrinsic limitations of both methods. However, the combination of information extracted from simulations to support the analysis of experimental data can overcome such restrictions and improve the interpretation of experimental results. On the other hand, processes dominated by slower kinetics, like the destabilization of adsorbed layers upon equilibration with the surrounding environment, are out of reach for the simulation modeling approach, but they can be investigated by monitoring in situ the oligoelectrolyte adsorption during the assembly process. This demonstrates how the synergistic use of simulation and experiments improves the knowledge of OEM properties down to the molecular scale.

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The Use of Layer‐by‐Layer Self‐Assembly and Nanocellulose to Prepare Advanced Functional Materials

2020

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The current knowledge about the formation of layer‐by‐layer (LbL) self‐assemblies using combinations of nanocelluloses (NCs) and polyelectrolytes is reviewed. Herein, the fundamentals behind the LbL formation, with a major focus on NCs, are considered. Following this, a special description of the limiting factors for the formation of LbLs of only NCs, both anionic and cationic, and the combination of NCs and polyelectrolytes/nanoparticles is provided. The ability of the NCs and polyelectrolytes to form dense films with excellent mechanical properties and with tailored optical properties is then reviewed. How low‐density, wet stable networks of cellulose nanofibrils can be used as substrates for the preparation of antibacterial, electrically interactive, and fire‐retardant materials by forming well‐defined LbLs inside these networks is then considered. A short outlook of the possible uses of LbLs containing NCs is given to conclude.

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Modeling the Structure and Dynamics of Polyelectrolyte Multilayers

Cited by 4 publications

References 220 publications

Atomistic simulation of PDADMAC/PSS oligoelectrolyte multilayers: overall comparison of tri- and tetra-layer systems

Atomistic simulation of PDADMAC/PSS oligoelectrolyte multilayers: overall comparison of tri- and tetra-layer systems

Layer-by-Layer Formation of Oligoelectrolyte Multilayers: A Combined Experimental and Computational Study

The Use of Layer‐by‐Layer Self‐Assembly and Nanocellulose to Prepare Advanced Functional Materials

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