Computational microscopy study of the granular structure and pH dependence of PEDOT:PSS

Modarresi, M.; Franco-González, Juan Felipe; Zozoulenko, Igor

doi:10.1039/c8cp07141a

Cited by 45 publications

(71 citation statements)

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“…For the choice of a counterion we follow previous computational studies of thiophene-based polymers 57 and use Cl À 3 , which is motivated by the computational efficiency as compared to the case of larger counterions such as tosylate. It is important to stress that results and conclusions presented in this paper are not related to a particular choice of counterions: our previous studies of the effect of different counterions shows that neither chemical bonds form nor electron transfer takes place for the case of other counterions such as tosylate, ClO 4 56,58 The results of the molecular dynamics simulations [52][53][54][55][56] are used as a guidance to distribute counterions around polymer chains and crystallites. In particular, the counterions are positioned randomly on the average distance of 4 A from the polymer chains as suggested by the distribution functions obtained from the MD simulations (see e.g.…”

Section: Modelmentioning

confidence: 88%

“…[48][49][50][51] These ndings are also conrmed by molecular dynamics simulations. [52][53][54][55][56] We calculate the total energy of the system, E(N), using the DFT approach. Because of the computation limitations of the DFT approach we apparently cannot consider a system of size even comparable to a dimension of the polymeric thin lm (10-100 nm).…”

Section: Modelmentioning

confidence: 99%

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The intrinsic volumetric capacitance of conducting polymers: pseudo-capacitors or double-layer supercapacitors?

et al. 2019

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Section: Modelmentioning

confidence: 88%

Section: Modelmentioning

confidence: 99%

The intrinsic volumetric capacitance of conducting polymers: pseudo-capacitors or double-layer supercapacitors?

et al. 2019

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“…The morphology of PEDOT:PSS was comprehensibly discussed and theoretically investigated by Modarresi et al. [ 7 ] and is known to depend strongly on processing conditions. [ 8 ] The dissimilar nature of the two components, doped PEDOT and the polyelectrolyte PSS, causes a co‐continuous morphology (cf.…”

Section: Introductionmentioning

confidence: 99%

From Understanding Mechanical Behavior to Curvature Prediction of Humidity‐Triggered Bilayer Actuators

et al. 2021

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Nature will always be an endless source of bioinspiration for man‐made smart materials and multifunctional devices. Impressively, even cutoff leaves from resurrection plants can autonomously and reproducibly change their shape upon humidity changes, which goes along with total recovery of their mechanical properties after being completely dried. In this work, simple bilayers are presented as autonomously moving, humidity‐triggered bending actuators. The bilayers—showing reproducible bending behavior with reversible kinematics and multiway behavior—are studied in terms of their mechanical behavior upon humidity changes. The active layer consists of a highly conducting polymer film based on poly(3,4‐ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS) with poly(dimethylsiloxane) (PDMS) as passive layer. The response to humidity is explored with dynamic mechanical thermal analysis and quartz crystal microbalance measurements. Introduction of a composite beam model allows to predict the curvature of the actuators with input from the rheological measurements. It is clearly demonstrated that volumetric strain and Young's modulus, both heavily influenced by the water uptake, dominate the bending behavior and therefore the curvature of the actuators. This loop of rheological characterization coupled with an analytical model allows to predict curvatures of in principle any complex geometry and material combination for moving parts in soft robotics.

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“…At present, only one CG-MD model of OMIECs has been published specific to the mixed conducting polymer PEDOT. [27][28][29][30][31] Thus, we have also developed a generic CG-MD force-field for OMIECs that can be used to systematically interrogate the various designable OMIEC components and their effect on morphology and transport processes. As an initial benchmark demonstration of this framework, we have investigated effects of oxidation and hydration levels on the morphology and transport processes of a generic p-type conjugated homopolymer with glycolated sidechains in the presence of an aqueous electrolyte.…”

Section: Introductionmentioning

confidence: 99%

Top–Down Coarse-Grained Framework for Characterizing Mixed Conducting Polymers

Khot

Savoie

2021

Macromolecules

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Organic polymers that exhibit both ionic and electronic conduction are of interest for energy storage devices and emerging bioelectronic applications. Nevertheless, organic mixed conductors are at an early stage of development with nascent design rules and relatively few material chemistries having been experimentally characterized. Here we report a coarse-grained modeling framework that is sufficiently flexible to represent a range of mixed conducting chemistries while retaining the molecular physics necessary to interrogate structure-function relationships. A detailed overview of the framework is presented, accompanied by an applied study of the effect of hydration and oxidation levels on a representative mixed conductor. The model recapitulates experimental trends related to the macroscopic ionic and electronic conductivities, including the non-linear suppression of the electronic mobility with respect to oxidation level and the direct relationship between ionic mobility and hydration level, while revealing the complex interplay of polymer morphology, ionic-electronic coupling, and electrolyte distribution that govern these relationships. These results provide a validation of this framework for future applications in establishing structure-function relationships in this important materials class, and suggests several near-term opportunities for tailoring mixed conduction via side-chain design. File list (2) download file view on ChemRxiv main.pdf (34.25 MiB) download file view on ChemRxiv SI.pdf (1.79 MiB)

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Computational microscopy study of the granular structure and pH dependence of PEDOT:PSS

Abstract: A coarse grained molecular dynamics simulation for the morphology of PEDOT:PSS at different pH.

Cited by 45 publications

References 84 publications

The intrinsic volumetric capacitance of conducting polymers: pseudo-capacitors or double-layer supercapacitors?

The intrinsic volumetric capacitance of conducting polymers: pseudo-capacitors or double-layer supercapacitors?

From Understanding Mechanical Behavior to Curvature Prediction of Humidity‐Triggered Bilayer Actuators

Top–Down Coarse-Grained Framework for Characterizing Mixed Conducting Polymers

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