Relevant bibliographies by topics / Multiscale structure/ionic transport properties correlations

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Academic literature on the topic 'Multiscale structure/ionic transport properties correlations'

Author: Grafiati
Published: 20 July 2024
Last updated: 31 July 2025

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Journal articles on the topic "Multiscale structure/ionic transport properties correlations"

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Thomas, Elayne M., Phong H. Nguyen, Seamus D. Jones, Michael L. Chabinyc, and Rachel A. Segalman. "Electronic, Ionic, and Mixed Conduction in Polymeric Systems." Annual Review of Materials Research 51, no. 1 (2021): 1–20. http://dx.doi.org/10.1146/annurev-matsci-080619-110405.

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Polymers that simultaneously transport electrons and ions are paramount to drive the technological advances necessary for next-generation electrochemical devices, including energy storage devices and bioelectronics. However, efforts to describe the motion of ions or electrons separately within polymeric systems become inaccurate when both species are present. Herein, we highlight the basic transport equations necessary to rationalize mixed transport and the multiscale material properties that influence their transport coefficients. Potential figures of merit that enable a suitable performance
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2

Silva, Wagner, Marcileia Zanatta, Ana Sofia Ferreira, Marta C. Corvo, and Eurico J. Cabrita. "Revisiting Ionic Liquid Structure-Property Relationship: A Critical Analysis." International Journal of Molecular Sciences 21, no. 20 (2020): 7745. http://dx.doi.org/10.3390/ijms21207745.

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In the last few years, ionic liquids (ILs) have been the focus of extensive studies concerning the relationship between structure and properties and how this impacts their application. Despite a large number of studies, several topics remain controversial or not fully answered, such as: the existence of ion pairs, the concept of free volume and the effect of water and its implications in the modulation of ILs physicochemical properties. In this paper, we present a critical review of state-of-the-art literature regarding structure–property relationship of ILs, we re-examine analytical theories
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Li, Ping, and Qiushi Wang. "Novel Structural Janus Hydrogels for Battery Applications: Structure Design, Properties, and Prospects." Colloids and Interfaces 9, no. 4 (2025): 48. https://doi.org/10.3390/colloids9040048.

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Janus hydrogels, defined by their asymmetric architectures and bifunctional interfaces, have emerged as a transformative class of solid-state electrolytes in electrochemical energy storage. By integrating spatially distinct chemomechanical and ionic functionalities within a single matrix, they overcome the intrinsic limitations of conventional isotropic hydrogels, offering enhanced interfacial stability, directional ion transport, and dendrite suppression in lithium- and zinc-based batteries. This mini-review systematically highlights recent breakthroughs in Janus hydrogel design, including in
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Dong, Dengpan, Weiwei Zhang, Adam Barnett, et al. "Multiscale Modeling of Structure, Transport and Reactivity in Alkaline Fuel Cell Membranes: Combined Coarse-Grained, Atomistic and Reactive Molecular Dynamics Simulations." Polymers 10, no. 11 (2018): 1289. http://dx.doi.org/10.3390/polym10111289.

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In this study, molecular dynamics (MD) simulations of hydrated anion-exchange membranes (AEMs), comprised of poly(p-phenylene oxide) (PPO) polymers functionalized with quaternary ammonium cationic groups, were conducted using multiscale coupling between three different models: a high-resolution coarse-grained (CG) model; Atomistic Polarizable Potential for Liquids, Electrolytes and Polymers (APPLE&P); and ReaxFF. The advantages and disadvantages of each model are summarized and compared. The proposed multiscale coupling utilizes the strength of each model and allows sampling of a broad spe
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Gautam, Ajay, and Marnix Wagemaker. "Lithium Distribution and Site Disorder in Halide-Substituted Lithium Argyrodites: A Structural and Transport Study." ECS Meeting Abstracts MA2023-02, no. 8 (2023): 3325. http://dx.doi.org/10.1149/ma2023-0283325mtgabs.

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Lithium argyrodite superionic conductor has recently gained significant attention as a potential solid electrolyte for all-solid-state batteries because of its high ionic conductivity and ease of processing. One promising aspect of these materials is the ability to introduce halide (Li6-xPS5-xY1+x, Y = Cl and Br ) into the crystal structure, which can greatly impact the lithium distribution over the wide range of accessible sites and structural site-disorder between the S2₋ and Y₋ anion on Wyckoff 4d site, strongly influences the ionic conductivity. However, the relationship between halide sub
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Ivanov, Alexander. "Deciphering Structure and Dynamics of Molten Salts." ECS Meeting Abstracts MA2024-02, no. 57 (2024): 3883. https://doi.org/10.1149/ma2024-02573883mtgabs.

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Enhancing the energy conversion and storage applications afforded by emerging molten salt-based technologies requires a fundamental understanding of the complex interplay between structure and dynamics of the ions in the high-temperature media. This not only makes characterization difficult, but also renders it highly questionable whether conventional in-lab methods of analysis typically used for solids could be applied to the molten state. Our research seeks to provide atomic-level insights into the ionic correlations in high-temperature molten inorganic salts by applying synchrotron X-ray an
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Paddison, Stephen J. "(Invited) Structure/Transport Relations in Electrolytes: What Have We Learned from Modeling in the Past Quarter Century?" ECS Meeting Abstracts MA2024-02, no. 47 (2024): 3294. https://doi.org/10.1149/ma2024-02473294mtgabs.

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The development of highly efficient energy conversion devices that utilize sustainable fuel sources with components that are thermally stable, chemically robust, and economically and environmentally feasible and sensible is an important research trust. The electrolyte in low temperature fuel cells is typically an ion containing polymer: either a proton exchange membrane (PEM) or an anion exchange membrane (AEM). Of the many properties that are critical to the effective function of a membrane as the electrolyte and separator in a fuel cell none is more important than the ionic conductivity. The
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Quan, Fangkai, Yanhui Zhang, Wei Lu, Chongtao Wei, Xuguang Dai, and Zhengyuan Qin. "Multifractal Characterization of Full-Scale Pore Structure in Middle-High-Rank Coal Reservoirs: Implications for Permeability Modeling in Western Guizhou–Eastern Yunnan Basin." Processes 13, no. 6 (2025): 1927. https://doi.org/10.3390/pr13061927.

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This study presents a comprehensive multifractal characterization of full-scale pore structures in middle- to high-rank coal reservoirs from the Western Guizhou–Eastern Yunnan Basin and establishes a permeability prediction model integrating fractal heterogeneity and pore throat parameters. Eight coal samples were analyzed using mercury intrusion porosimetry (MIP), low-pressure gas adsorption (N2/CO2), and multifractal theory to quantify multiscale pore heterogeneity and its implications for fluid transport. Results reveal weak correlations (R2 < 0.39) between conventional petrophysical par
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Sacci, Robert L., Tyler H. Bennett, Kee Sung Han, et al. "How Halide Sub-Lattice Affects Li Ion Transport in Antiperovskites." ECS Meeting Abstracts MA2022-02, no. 4 (2022): 467. http://dx.doi.org/10.1149/ma2022-024467mtgabs.

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Li-based antiperovskites (LiAP, Li3-x OH x X, X = Cl, Br) are an emergent class of Li-ion conductors that are potential candidates for electrolytes in all-solid-state batteries. As a material class, pLiAP shows vast compositional design freedom; however, the resulting properties are susceptible to synthesis and processing methodologies. For example, proton incorporation and halide mixing stabilize the perovskite cubic phase near room temperature, and halides mixtures near the eutectic points drive the solid-state reaction temperature down, allowing for faster synthesis and processing condition
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Qi, Yue. "(Invited) Modeling the Charge Transfer Reactions at Li/SEI/Electrolyte Interfaces in Lithium-Ion Batteries." ECS Meeting Abstracts MA2023-01, no. 45 (2023): 2452. http://dx.doi.org/10.1149/ma2023-01452452mtgabs.

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Two kinds of charge transfer reactions are critical for the performance and life of lithium battery: the desired ion transfer reaction occurring during each charge/discharge cycle, , and the undesired electron transfer reactions leading to the parasitic chemical decomposition of the electrolyte and solid electrolyte interphase (SEI) formation/growth. The heterogeneous multi-component nature of SEI dominates its ionic and electronic transport properties and controls these two charge transfer reactions. Density Functional Theory (DFT)-informed multiscale modeling has been providing valuable insi
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Dissertations / Theses on the topic "Multiscale structure/ionic transport properties correlations"

1

Pung, Hélène. "Cristaux liquides ioniques thermotropes : Relations structure/propriétés de transport ionique." Electronic Thesis or Diss., Université Grenoble Alpes, 2024. http://www.theses.fr/2024GRALV007.

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Développer des études multi-échelles spatiales (nano/méso/micro-macroscopiques) et temporelles est crucial pour comprendre, maîtriser et piloter les relations liant la structure aux propriétés de transport ionique de matériaux fonctionnels hiérarchiquement auto-assemblés. C’est selon ces lignes de force que ce travail exploratoire se positionne pour relever les défis scientifiques associés. Il vise notamment à rassembler des éléments de compréhension pour générer de familles d'électrolytes à conduction (cat/an)ionique ajustables de par leur conception et pouvant être mises en œuvre par des pro
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