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Design of Polymer Nanodielectrics for Capacitive Energy Storage

Polymer nanodielectrics present a particularly challenging materials design problem for capacitive energy storage applications like polymer film capacitors. High permittivity and breakdown strength are needed to achieve high energy density and loss must be low. Strategies that increase permittivity...

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Autores principales: Prabhune, Prajakta, Comlek, Yigitcan, Shandilya, Abhishek, Sundararaman, Ravishankar, Schadler, Linda S., Brinson, Lynda Catherine, Chen, Wei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10490420/
https://www.ncbi.nlm.nih.gov/pubmed/37686902
http://dx.doi.org/10.3390/nano13172394
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author Prabhune, Prajakta
Comlek, Yigitcan
Shandilya, Abhishek
Sundararaman, Ravishankar
Schadler, Linda S.
Brinson, Lynda Catherine
Chen, Wei
author_facet Prabhune, Prajakta
Comlek, Yigitcan
Shandilya, Abhishek
Sundararaman, Ravishankar
Schadler, Linda S.
Brinson, Lynda Catherine
Chen, Wei
author_sort Prabhune, Prajakta
collection PubMed
description Polymer nanodielectrics present a particularly challenging materials design problem for capacitive energy storage applications like polymer film capacitors. High permittivity and breakdown strength are needed to achieve high energy density and loss must be low. Strategies that increase permittivity tend to decrease the breakdown strength and increase loss. We hypothesize that a parameter space exists for fillers of modest aspect ratio functionalized with charge-trapping molecules that results in an increase in permittivity and breakdown strength simultaneously, while limiting increases in loss. In this work, we explore this parameter space, using physics-based, multiscale 3D dielectric property simulations, mixed-variable machine learning and Bayesian optimization to identify the compositions and morphologies which lead to the optimization of these competing properties. We employ first principle-based calculations for interface trap densities which are further used in breakdown strength calculations. For permittivity and loss calculations, we use continuum scale modelling and finite difference solution of Poisson’s equation for steady-state currents. We propose a design framework for optimizing multiple properties by tuning design variables including the microstructure and interface properties. Finally, we employ mixed-variable global sensitivity analysis to understand the complex interplay between four continuous microstructural and two categorical interface choices to extract further physical knowledge on the design of nanodielectrics.
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spelling pubmed-104904202023-09-09 Design of Polymer Nanodielectrics for Capacitive Energy Storage Prabhune, Prajakta Comlek, Yigitcan Shandilya, Abhishek Sundararaman, Ravishankar Schadler, Linda S. Brinson, Lynda Catherine Chen, Wei Nanomaterials (Basel) Article Polymer nanodielectrics present a particularly challenging materials design problem for capacitive energy storage applications like polymer film capacitors. High permittivity and breakdown strength are needed to achieve high energy density and loss must be low. Strategies that increase permittivity tend to decrease the breakdown strength and increase loss. We hypothesize that a parameter space exists for fillers of modest aspect ratio functionalized with charge-trapping molecules that results in an increase in permittivity and breakdown strength simultaneously, while limiting increases in loss. In this work, we explore this parameter space, using physics-based, multiscale 3D dielectric property simulations, mixed-variable machine learning and Bayesian optimization to identify the compositions and morphologies which lead to the optimization of these competing properties. We employ first principle-based calculations for interface trap densities which are further used in breakdown strength calculations. For permittivity and loss calculations, we use continuum scale modelling and finite difference solution of Poisson’s equation for steady-state currents. We propose a design framework for optimizing multiple properties by tuning design variables including the microstructure and interface properties. Finally, we employ mixed-variable global sensitivity analysis to understand the complex interplay between four continuous microstructural and two categorical interface choices to extract further physical knowledge on the design of nanodielectrics. MDPI 2023-08-22 /pmc/articles/PMC10490420/ /pubmed/37686902 http://dx.doi.org/10.3390/nano13172394 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Prabhune, Prajakta
Comlek, Yigitcan
Shandilya, Abhishek
Sundararaman, Ravishankar
Schadler, Linda S.
Brinson, Lynda Catherine
Chen, Wei
Design of Polymer Nanodielectrics for Capacitive Energy Storage
title Design of Polymer Nanodielectrics for Capacitive Energy Storage
title_full Design of Polymer Nanodielectrics for Capacitive Energy Storage
title_fullStr Design of Polymer Nanodielectrics for Capacitive Energy Storage
title_full_unstemmed Design of Polymer Nanodielectrics for Capacitive Energy Storage
title_short Design of Polymer Nanodielectrics for Capacitive Energy Storage
title_sort design of polymer nanodielectrics for capacitive energy storage
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10490420/
https://www.ncbi.nlm.nih.gov/pubmed/37686902
http://dx.doi.org/10.3390/nano13172394
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