Computational Advances in Molecular Design of Electrolytes
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 31 December 2026 | Viewed by 110
Editor
Interests: electrolytes; ion transport; solvation structure; solid–electrolyte interphase; simulation; machine learning
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Electrolytes are pivotal components that govern the efficiency, safety, and longevity of energy storage and conversion devices, such as batteries, fuel cells, and supercapacitors. The rational design of next-generation electrolytes requires a profound understanding of their complex behavior at the atomic scale, including ion transport mechanisms, solvation phenomena, interfacial stability, and degradation pathways.
This Special Issue, “Computational Advances in Molecular Design of Electrolytes”, aims to showcase the latest breakthroughs in computational and theoretical approaches dedicated to understanding, predicting, and designing advanced electrolyte materials. We invite contributions that employ and develop state-of-the-art simulation techniques, from classical and ab initio molecular dynamics to coarse-grained and multi-scale modeling, to uncover fundamental physicochemical principles. Of particular interest are studies that integrate machine learning and artificial intelligence to accelerate electrolyte discovery, optimize key properties, and elucidate complex structure–property relationships.
We welcome original research articles, perspectives, and reviews that address the molecular design of liquid, solid, polymer, and composite electrolytes. This collection seeks to push the frontiers of computational electrochemistry and materials science.
Dr. Chao Fang
Guest Editor
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-anonymized 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
- electrolytes
- ion transport
- solvation structure
- solid–electrolyte interphase
- simulation
- machine learning
Benefits of Publishing in a Special Issue
- Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
- Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
- Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
- External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
- Reprint: MDPI Books provides the opportunity to republish successful Special Issues in book format, both online and in print.
Further information on MDPI's Special Issue policies can be found here.
