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Multiscale Insights into Dielectric Materials: From Molecular Design to Electrical Performance

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Materials Chemistry".

Deadline for manuscript submissions: 1 August 2026 | Viewed by 496

Special Issue Editors


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Guest Editor
State Key Laboratory of Power System Operation and Control, Tsinghua University, Beijing, China
Interests: insulating materials; semi-conductive shielding materials; power cables; transformer resin materials; conductive polymers; dielectric breakdown and electrical testing; experimental evaluation of dielectric materials; structure–property characterization; thermo-electrical aging and reliability testing; high-voltage insulation performance measurement

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Guest Editor
School of Electrical and Information Engineering, Tianjin University, Tianjin, China
Interests: electrical insulation; epoxy resin; aramid fiber reinforced polymer; dielectric property; electrical tree; dielectric breakdown and electrical testing; experimental evaluation of dielectric materials; structure–property characterization; thermo-electrical aging and reliability testing; high-voltage insulation performance measurement
School of Electrical Engineering, China University of Mining and Technology, Xuzhou, China
Interests: insulation; liquids insulation; breakdown voltage; molecular dynamic simulation; DFT; transformer; dielectric breakdown and electrical testing; experimental evaluation of dielectric materials; structure–property characterization; thermo-electrical aging and reliability testing; high-voltage insulation performance measurement
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Special Issue Information

Dear Colleagues,

The development of advanced dielectric materials has become increasingly critical for modern electronic and energy storage applications, ranging from high-performance capacitors and insulation systems to emerging flexible electronics and energy harvesting devices. Understanding the intricate relationship between molecular structure, microstructural organization, and macroscopic electrical properties remains a fundamental challenge in materials science and engineering. This Special Issue aims to bridge the gap between molecular-level design principles and device-level electrical performance by exploring multiscale approaches to dielectric materials research. We seek contributions that advance our understanding of structure–property relationships across different length scales, from quantum mechanical effects at the molecular level to mesoscale phenomena and bulk material behavior.

Topics of interest include, but are not limited to, the following:

  • Molecular engineering strategies for tailoring dielectric properties;
  • Computational modeling and simulation of dielectric behavior across multiple scales;
  • Novel synthesis methods for high-performance dielectric polymers and composites;
  • Advanced characterization techniques for multiscale property evaluation;
  • Structure–property correlations in organic, inorganic, and hybrid dielectric systems;
  • Processing–structure–property relationships in dielectric materials;
  • Machine learning and data-driven approaches for dielectric material design;
  • Applications in energy storage, power electronics, and flexible devices.

We welcome the submission of original research articles, comprehensive reviews, and perspective pieces that provide new insights into the fundamental science and technological applications of dielectric materials. Contributions should demonstrate clear connections between molecular design principles and resulting electrical performance, offering practical guidance for materials’ development and optimization.

Dr. Shangshi Huang
Dr. Xiaoxiao Kong
Dr. Wenyu Ye
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • dielectric materials
  • molecular design
  • multiscale modeling
  • structure–property relationships
  • electrical performance
  • polymer dielectrics
  • energy storage
  • computational materials science

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Published Papers (1 paper)

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19 pages, 4691 KB  
Perspective
Preparation-Dependent Microstructure and Hydrogen Storage in High-Entropy Alloys
by Chen Chen, Quanhui Hou, Yunxuan Zhou and Zhao Ding
Molecules 2026, 31(10), 1578; https://doi.org/10.3390/molecules31101578 - 9 May 2026
Viewed by 145
Abstract
High-entropy alloys (HEAs) have emerged as an important class of materials for solid-state hydrogen storage because their compositional complexity provides access to diverse phase constitutions, local lattice environments, and hydrogen-related responses. However, hydrogen-storage behavior in these alloys cannot be understood from composition alone. [...] Read more.
High-entropy alloys (HEAs) have emerged as an important class of materials for solid-state hydrogen storage because their compositional complexity provides access to diverse phase constitutions, local lattice environments, and hydrogen-related responses. However, hydrogen-storage behavior in these alloys cannot be understood from composition alone. What ultimately governs performance is the microstructural state generated during preparation. This perspective examines HEAs from that standpoint, focusing on how different preparation routes produce distinct structural states and how those states determine hydrogen accommodation, diffusion, phase transformation, and reversibility. Arc melting and subsequent homogenization typically generate bulk refractory alloys with comparatively simple average phase constitution, whereas mechanical alloying and reactive ball milling produce defect-rich, fine-scale, and metastable non-equilibrium structures. Representative systems are discussed to show that even alloys with similar nominal compositions may follow different hydriding pathways once their structurally realized state changes. The article further evaluates the structural descriptors most often invoked in the field, including phase constitution, local lattice environment, grain size, defect density, interface density, chemical homogeneity, and processing history. It is argued that future progress will depend less on continued composition screening alone than on establishing more transferable microstructure–hydrogen-storage relationships across route-defined structural states. Full article
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