Graph-based Strategy for Establishing Morphology Similarity

Juneja, Namit; Żola, Jarosław; Chandola, Varun; Wodo, Olga

doi:10.1145/3468791.3468819

33rd International Conference on Scientific and Statistical Database Management 2021

DOI: 10.1145/3468791.3468819

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Graph-based Strategy for Establishing Morphology Similarity

Namit Juneja

Jarosław Żola

Varun Chandola

et al.

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Cited by 2 publications

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“…One way to maximize the statistical confidence is to use generalizable metrics that capture the behavior of as many of the simulated oligomers as possible. Methods based on graph theory have had success in doing this for the modelling of charge transport ( 29 , 30 ) and the microstructure in bulk heterojunctions ( 31 – 33 ). Enhanced sampling coupled with weighted-histogram analysis can be used to calculate the statistical certainty of an observed state in MD, and metadynamics in particular is often used to great effect in studies on biological systems ( 34 ).…”

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confidence: 99%

Controlling swelling in mixed transport polymers through alkyl side-chain physical cross-linking

Siemons,

Pearce,

et al. 2023

Proc. Natl. Acad. Sci. U.S.A.

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Semiconducting conjugated polymers bearing glycol side chains can simultaneously transport both electronic and ionic charges with high charge mobilities, making them ideal electrode materials for a range of bioelectronic devices. However, heavily glycolated conjugated polymer films have been observed to swell irreversibly when subjected to an electrochemical bias in an aqueous electrolyte. The excessive swelling can lead to the degradation of their microstructure, and subsequently reduced device performance. An effective strategy to control polymer film swelling is to copolymerize glycolated repeat units with a fraction of monomers bearing alkyl side chains, although the microscopic mechanism that constrains swelling is unknown. Here we investigate, experimentally and computationally, a series of archetypal mixed transporting copolymers with varying ratios of glycolated and alkylated repeat units. Experimentally we observe that exchanging 10% of the glycol side chains for alkyl leads to significantly reduced film swelling and an increase in electrochemical stability. Through molecular dynamics simulation of the amorphous phase of the materials, we observe the formation of polymer networks mediated by alkyl side-chain interactions. When in the presence of water, the network becomes increasingly connected, counteracting the volumetric expansion of the polymer film.

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confidence: 99%

Controlling swelling in mixed transport polymers through alkyl side-chain physical cross-linking

Siemons,

Pearce,

et al. 2023

Proc. Natl. Acad. Sci. U.S.A.

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COMODO: Configurable morphology distance operator

Desai,

Juneja,

Chandola

et al. 2024

Computational Materials Science

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Graph-based Strategy for Establishing Morphology Similarity

Cited by 2 publications

References 17 publications

Controlling swelling in mixed transport polymers through alkyl side-chain physical cross-linking

Controlling swelling in mixed transport polymers through alkyl side-chain physical cross-linking

COMODO: Configurable morphology distance operator

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