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Morphology and ion diffusion in PEDOT:Tos. A coarse grained molecular dynamics simulation

Overview of attention for article published in Journal of the Chemical Society, Faraday Transactions, January 2018
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Title
Morphology and ion diffusion in PEDOT:Tos. A coarse grained molecular dynamics simulation
Published in
Journal of the Chemical Society, Faraday Transactions, January 2018
DOI 10.1039/c8cp02902d
Pubmed ID
Authors

Mohsen Modarresi, Juan Felipe Franco-Gonzalez, Igor Zozoulenko

Abstract

A Martini coarse-grained Molecular Dynamics (MD) model for the doped conducting polymer poly(3,4-ethylenedioxythiophene) (PEDOT) is developed. The morphology of PEDOT:Tos (i.e. PEDOT doped with molecular tosylate) and its crystallization in aqueous solution for different oxidation levels were calculated using the developed method and compared with corresponding all atomistic MD simulations. The diffusion coefficients of Na+ and Cl- ions in PEDOT:Tos are studied using the developed coarse-grained MD approach. It is shown that the diffusion coefficients decrease exponentially as the hydration level is reduced. It is also predicted that the diffusion coefficients decrease when the doping level of PEDOT is increased. The observed behavior is related to the evolution of water clusters and trapping of ions around the polymer matrix as the hydration level changes. The predicted behavior of the ionic diffusion coefficients can be tested experimentally, and we believe that molecular picture of ionic diffusion in PEDOT unraveled in the present study is instrumental for the design of polymeric materials and devices for better and enhanced performance.

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The data shown below were collected from the profiles of 2 X users who shared this research output. Click here to find out more about how the information was compiled.
Mendeley readers

Mendeley readers

The data shown below were compiled from readership statistics for 81 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Unknown 81 100%

Demographic breakdown

Readers by professional status Count As %
Student > Ph. D. Student 31 38%
Researcher 14 17%
Student > Master 7 9%
Student > Doctoral Student 6 7%
Student > Bachelor 4 5%
Other 6 7%
Unknown 13 16%
Readers by discipline Count As %
Chemistry 20 25%
Materials Science 13 16%
Engineering 11 14%
Physics and Astronomy 7 9%
Chemical Engineering 5 6%
Other 5 6%
Unknown 20 25%
Attention Score in Context

Attention Score in Context

This research output has an Altmetric Attention Score of 2. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 31 March 2020.
All research outputs
#16,728,456
of 25,382,440 outputs
Outputs from Journal of the Chemical Society, Faraday Transactions
#6,994
of 17,007 outputs
Outputs of similar age
#270,559
of 449,583 outputs
Outputs of similar age from Journal of the Chemical Society, Faraday Transactions
#414
of 1,793 outputs
Altmetric has tracked 25,382,440 research outputs across all sources so far. This one is in the 32nd percentile – i.e., 32% of other outputs scored the same or lower than it.
So far Altmetric has tracked 17,007 research outputs from this source. They receive a mean Attention Score of 2.5. This one has gotten more attention than average, scoring higher than 55% of its peers.
Older research outputs will score higher simply because they've had more time to accumulate mentions. To account for age we can compare this Altmetric Attention Score to the 449,583 tracked outputs that were published within six weeks on either side of this one in any source. This one is in the 37th percentile – i.e., 37% of its contemporaries scored the same or lower than it.
We're also able to compare this research output to 1,793 others from the same source and published within six weeks on either side of this one. This one has gotten more attention than average, scoring higher than 73% of its contemporaries.