Energy and Advanced Computing in the Age of Machine Learning: From Quantum to Grid

Dear Colleagues,

The lack of understanding at various length and time scales has brought to focus the powerful need for more research in high-performance energy storage systems. This Special Issue, “Energy and Advanced Computing in the Age of Machine Learning: From Quantum to Grid” invokes advanced contributions using focused multiscale simulation methods in fundamental and applied battery research.

Our goal is to showcase advances from electronic structure calculations and molecular simulations down to continuum-level modeling while describing how these approaches provide a holistic understanding of the system. Of particular interest will be simulations explaining but not limited to:

• Capacity Fading;
• Ion transport;
• Interfacial stability and dynamics;
• Phase change mechanisms;
• Mechanical degradation;
• Thermal processes;
• Li dendrite formation/growth;
• Manufacturing parameters;
• Battery performance.

Focused on lithium-ion, sodium-ion, solid-state, redox-flow batteries and other emerging battery chemistries.

We encourage submission of formulating new scale-bridging methodologies like Quantum Mechanics /Molecular Mechanics coupling or hierarchical modeling. Also welcome is the use of machine learning to accelerate simulation pace, guide material discovery simulations or experimental measurements linked with simulation outputs.

Dr. Diego E. Galvez-Aranda
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. Computation is an international peer-reviewed open access monthly 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 1800 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.