Statistical structure of soluble conjugated polymers. I. Conformation and electronic properties

1990 ◽  
Vol 92 (7) ◽  
pp. 4548-4556 ◽  
Author(s):  
Annie Viallat ◽  
Giuseppe Rossi
Keyword(s):  
Conjugated Polymers ◽  
Electronic Properties ◽  
Statistical Structure

scholarly journals A High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers

2018 ◽  
Author(s):  
Liam Wilbraham ◽  
Enrico Berardo ◽  
Lukas Turcani ◽  
Kim Jelfs ◽  
Martijn Zwijnenburg
Keyword(s):  
Conjugated Polymers ◽  
Electronic Properties ◽  
High Throughput ◽  
High Throughput Screening ◽  
Density Functional ◽  
Tight Binding ◽  
Computational Cost ◽  
Quality Data ◽  
Minor Variation ◽  
Screening Approach

<p>We propose a general high-throughput virtual screening approach for the optical and electronic properties of conjugated polymers. This approach makes use of the recently developed xTB family of low-computational-cost density functional tight-binding methods from Grimme and co-workers, calibrated here to (TD-)DFT data computed for a representative diverse set of (co-)polymers. Parameters drawn from the resulting calibration using a linear model can then be applied to the xTB derived results for new polymers, thus generating near DFT-quality data with orders of magnitude reduction in computational cost. As a result, after an initial computational investment for calibration, this approach can be used to quickly and accurately screen on the order of thousands of polymers for target applications. We also demonstrate that the (opto)electronic properties of the conjugated polymers show only a very minor variation when considering different conformers and that the results of high-throughput screening are therefore expected to be relatively insensitive with respect to the conformer search methodology applied.</p>

scholarly journals Impact of sterilization on a conjugated polymer based bioelectronic patch

2021 ◽  
Author(s):  
Yihan Yan ◽  
Lorenzo Travaglini ◽  
Kieran Lau ◽  
Jelena Rnjak-Kovacina ◽  
Minoo Eslami ◽  
...  
Keyword(s):  
Ethylene Oxide ◽  
Conjugated Polymers ◽  
Electronic Properties ◽  
Conjugated Polymer ◽  
Active Material ◽  
High Dose ◽  
Γ Irradiation ◽  
The Impact

ABSTRACTTranslation into the clinic of organic bioelectronic devices having conjugated polymers as the active material will hinge on their long-term operation in vivo. This will require the device to be subject to clinically approved sterilization techniques without a deterioration in its physical and electronic properties. To date, there remains a gap in the literature addressing the impact of this critical pre-operative procedure on the properties of conjugated polymers. This study aims to address this gap by assessing the physical and electronic properties of a sterilized porous bioelectronic patch having polyaniline as the conjugated polymer. The patch was sterilized by autoclave, ethylene oxide and gamma (γ-) irradiation at 15, 25, and 50 kGy doses. Autoclaving resulted in cracking and macroscopic degradation of the patch, while patches sterilized by γ-irradiation at 50 kGy exhibited reduced mechanical and electronic properties, attributed to chain scission and non-uniform crosslinking caused by the high dose irradiation. Ethylene oxide and γ-irradiation at 15 and 25 kGy sterilization appeared to be the most effective at maintaining the mechanical and electronic properties of the patch, as well as inducing a minimal immune response as revealed by a receding fibrotic capsule after 4 weeks implantation. Our findings pave the way towards closing the gap for the translation of organic bioelectronic devices from acute to long-term in vivo models.

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