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The study used molecular dynamics simulations to examine how electrolyte composition affects lithium transport through a specific covalent organic framework, DAAQ-TFP-COF, interacting it with two organic electrolyte systems: LiTFSI in TEGDME and LiPF6 in EC/DEC. The simulations found different lithium coordination and mobility behaviors, with LiTFSI/TEGDME showing better salt dissociation and LiPF6/EC-DEC exhibiting higher lithium self-diffusion coefficients despite greater lithium coordination to the COF. The authors concluded that lithium transport is mainly mediated by the organic solvent, while COF coordination sites hinder mobility, and they described the work as providing molecular-level insights into electrolyte/ionic dynamics in porous frameworks (as a preprint with preliminary, non-peer-reviewed status). The paper does not explicitly discuss endometriosis or adenomyosis; it was included in the corpus via a keyword match in the upstream search index.
Abstract
Covalent organic frameworks (COFs) have emerged as promising electrode materials for lithium-ion batteries (LIBs) due to their tunable redox-active properties and environmental benefits. However, the influence of electrolytes on COF-based battery performance remains poorly understood at the molecular level. In this study, we employ molecular dynamics simulations to investigate the interaction between terephthalaldehyde and 1,3,5-tris(4-aminophenyl)benzene COF (DAAQ-TFP-COF) and two organic electrolytes: lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) in tetraethylene glycol dimethyl ether (TEGDME) and LiPF 6 in a mixture of ethylene carbonate and diethyl carbonate (EC/DEC). Our simulations reveal different lithium coordination environments: while LiTFSI in TEGDME shows better salt dissociation, LiPF 6 in EC/DEC exhibits higher lithium self-diffusion coefficients, despite greater coordination to the COF structure. We identify that lithium transport is primarily mediated by the organic solvent, with COF coordination sites hindering mobility. These findings highlight the importance of electrolyte selection in optimizing COF-based electrodes for LIBs and provide novel insights into the interplay between structural properties and ionic dynamics in porous frameworks.
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The influence of the electrolyte on lithium transport through the DAAQ-TFP-COF structure: a molecular dynamics study | Authorea try { document.documentElement.classList.add('js'); } catch (e) { } var _gaq = _gaq || []; _gaq.push(['_setAccount', 'G-8VDV14Y67G']); _gaq.push(['_trackPageview']); (function() { var ga = document.createElement('script'); ga.type = 'text/javascript'; ga.async = true; ga.src = ('https:' == document.location.protocol ? 'https://ssl' : 'http://www') + '.google-analytics.com/ga.js'; var s = document.getElementsByTagName('script')[0]; s.parentNode.insertBefore(ga, s); })(); Skip to main content Preprints Collections Wiley Open Research IET Open Research Ecological Society of Japan All Collections About About Authorea FAQs Contact Us Quick Search anywhere Search for preprint articles, keywords, etc. Search Search ADVANCED SEARCH SCROLL Battery Energy This is a preprint and has not been peer reviewed. Data may be preliminary. 15 July 2025 V1 Latest version Share on The influence of the electrolyte on lithium transport through the DAAQ-TFP-COF structure: a molecular dynamics study Authors : Jon Otegi 0000-0003-1736-9587 [email protected] , Javier Carrasco , and Hegoi Manzano Authors Info & Affiliations https://doi.org/10.22541/au.175258942.20206179/v1 Published Battery Energy Version of record Peer review timeline 356 views 215 downloads Contents Abstract Supplementary Material Information & Authors Metrics & Citations View Options References Figures Tables Media Share Abstract Covalent organic frameworks (COFs) have emerged as promising electrode materials for lithium-ion batteries (LIBs) due to their tunable redox-active properties and environmental benefits. However, the influence of electrolytes on COF-based battery performance remains poorly understood at the molecular level. In this study, we employ molecular dynamics simulations to investigate the interaction between terephthalaldehyde and 1,3,5-tris(4-aminophenyl)benzene COF (DAAQ-TFP-COF) and two organic electrolytes: lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) in tetraethylene glycol dimethyl ether (TEGDME) and LiPF 6 in a mixture of ethylene carbonate and diethyl carbonate (EC/DEC). Our simulations reveal different lithium coordination environments: while LiTFSI in TEGDME shows better salt dissociation, LiPF 6 in EC/DEC exhibits higher lithium self-diffusion coefficients, despite greater coordination to the COF structure. We identify that lithium transport is primarily mediated by the organic solvent, with COF coordination sites hindering mobility. These findings highlight the importance of electrolyte selection in optimizing COF-based electrodes for LIBs and provide novel insights into the interplay between structural properties and ionic dynamics in porous frameworks. Supplementary Material File (main.pdf) Download 8.77 MB Information & Authors Information Version history V1 Version 1 15 July 2025 Peer review timeline Published Battery Energy Version of Record 11 Nov 2025 Published Copyright This work is licensed under a Non Exclusive No Reuse License. Collection Battery Energy Keywords covalent organic framework (cof) electrolyte ion transport lithium-ion molecular dynamics (md) Authors Affiliations Jon Otegi 0000-0003-1736-9587 [email protected] Universidad del Pais Vasco View all articles by this author Javier Carrasco Centro de Investigacion en Energias Alternativas View all articles by this author Hegoi Manzano Universidad del Pais Vasco View all articles by this author Metrics & Citations Metrics Article Usage 356 views 215 downloads .FvxKWukQNSOunydq8rnd { width: 100px; } Citations Download citation Jon Otegi, Javier Carrasco, Hegoi Manzano. The influence of the electrolyte on lithium transport through the DAAQ-TFP-COF structure: a molecular dynamics study. Authorea . 15 July 2025. DOI: https://doi.org/10.22541/au.175258942.20206179/v1 If you have the appropriate software installed, you can download article citation data to the citation manager of your choice. Simply select your manager software from the list below and click Download. For more information or tips please see 'Downloading to a citation manager' in the Help menu . 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