Large scale mobility calculations in PEDOT (Poly(3,4-ethylenedioxythiophene)): Backmapping the coarse-grained MARTINI morphology

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

doi:10.1016/j.commatsci.2020.109678

Cited by 27 publications

(59 citation statements)

References 60 publications

(77 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[ 182,183 ] It is possible to model the morphology of organic electronic materials with Martini, in particular to obtain and characterize morphologies, which are often composed of more than one organic semiconductor; [ 53,184–190 ] and to subsequently backmap [ 191 ] the obtained CG morphologies to atomistic resolution, a step often useful in order to perform fine‐grained calculations aimed at evaluating the electronic properties of such materials. [ 53,184,192–194 ] Martini models have been already developed for many prototypical organic semiconductors used in organic electronic devices, such as conjugated polymers, [ 53,114,195 ] small conjugated molecules, [ 184,185,196,197 ] and C 60 fullerene [ 67,68 ] and some of its derivatives. [ 53,185,193 ] Arguably one of the most popular subfields of organic electronics is organic photovoltaics.…”

Section: Example Applicationsmentioning

confidence: 99%

“…Simulations of neat P3HT [ 192 ] have also been performed, while more organic semiconductor mixtures have been tested in the context of organic thermoelectric devices [ 185,196 ] and organic mixed ion–electron conductors (which will be described as part of the next section). [ 194,195,199–201 ]…”

Section: Example Applicationsmentioning

confidence: 99%

“…[ 53 ] Other Martini organic semiconductor thin films have been solution‐processed in silico. [ 186–189,193–195,198 ] In particular, Alessandri et al. studied the evolution of the morphology of P3HT:PCBM blends as a function of the molecular weight of P3HT, the solvent evaporation rate, and thermal annealing.…”

Section: Example Applicationsmentioning

confidence: 99%

See 2 more Smart Citations

The Martini Model in Materials Science

2021

View full text Add to dashboard Cite

The Martini model, a coarse‐grained force field initially developed with biomolecular simulations in mind, has found an increasing number of applications in the field of soft materials science. The model's underlying building block principle does not pose restrictions on its application beyond biomolecular systems. Here, the main applications to date of the Martini model in materials science are highlighted, and a perspective for the future developments in this field is given, particularly in light of recent developments such as the new version of the model, Martini 3.

show abstract

Section: Example Applicationsmentioning

confidence: 99%

Section: Example Applicationsmentioning

confidence: 99%

See 1 more Smart Citation

The Martini Model in Materials Science

2021

View full text Add to dashboard Cite

show abstract

“…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

View full text Add to dashboard Cite

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)

show abstract

“…Martini-based models have also been applied to understand the cross interactions of protein–polymer complex formations [ 21 ]. Several recent reports justify the application of Martini CG models to a variety of molecules, including calcein fluorescent dye [ 22 ], polyethylenimine [ 23 ], clay–polymer nanocomposites [ 24 ], poly(3,4-ethylenedioxythiophene) (PEDOT) [ 25 ], etc. Moreover, Martini-based CG models have been successfully applied to study supramolecular polymer assemblies such as benzene-1,3,5-tricarboxamide (BTA) [ 26 , 27 ] and peptide amphiphiles [ 28 , 29 ].…”

Section: Introductionmentioning

confidence: 99%

Martini Coarse-Grained Model of Hyaluronic Acid for the Structural Change of Its Gel in the Presence of Monovalent and Divalent Salts

Kumar

Lee

Jho

2020

IJMS

View full text Add to dashboard Cite

Hyaluronic acid (HA) has a wide range of biomedical applications including the formation of hydrogels, microspheres, sponges, and films. The modeling of HA to understand its behavior and interaction with other biomolecules at the atomic level is of considerable interest. The atomistic representation of long HA polymers for the study of the macroscopic structural formation and its interactions with other polyelectrolytes is computationally demanding. To overcome this limitation, we developed a coarse grained (CG) model for HA adapting the Martini scheme. A very good agreement was observed between the CG model and all-atom simulations for both local (bonded interactions) and global properties (end-to-end distance, a radius of gyration, RMSD). Our CG model successfully demonstrated the formation of HA gel and its structural changes at high salt concentrations. We found that the main role of CaCl2 is screening the electrostatic repulsion between chains. HA gel did not collapse even at high CaCl2 concentrations, and the osmotic pressure decreased, which agrees well with the experimental results. This is a distinct property of HA from other proteins or polynucleic acids which ensures the validity of our CG model. Our HA CG model is compatible with other CG biomolecular models developed under the Martini scheme, which allows for large-scale simulations of various HA-based complex systems.

show abstract

Large scale mobility calculations in PEDOT (Poly(3,4-ethylenedioxythiophene)): Backmapping the coarse-grained MARTINI morphology

Cited by 27 publications

References 60 publications

The Martini Model in Materials Science

The Martini Model in Materials Science

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

Martini Coarse-Grained Model of Hyaluronic Acid for the Structural Change of Its Gel in the Presence of Monovalent and Divalent Salts

Contact Info

Product

Resources

About