Molecules Webinar | Advanced Interfaces in Energy Storage Devices: From Computational Insights to Experimental Innovations
Molecules Webinar | Advanced Interfaces in Energy Storage Devices: From Computational Insights to Experimental Innovations
Part of the MDPI Molecules Webinar series
computational modeling, molecular dynamics, DTF, solar cells, fuel cells, battery, machine learning, ab initio
Welcome from the Chair
Molecules Webinar
Advanced Interfaces in Energy Storage Devices: From Computational Insights to Experimental Innovations
Advances in energy storage technologies increasingly hinge on our ability to understand and engineer complex interfaces that govern performance, stability, and lifetime. This webinar brings together leading perspectives that bridge atomistic modeling, mesoscale characterization, and experimental design, highlighting how multi-physics insights can unravel degradation phenomena and guide the development of next-generation materials. By integrating computational predictions with cutting-edge experimental techniques, we aim to illuminate the mechanisms that emerge across scales and drive innovation in battery systems and beyond.
The program features a diverse set of contributions, from multi-physics analyses that shed light on non-linear degradation behavior in lithium-ion systems, to state-of-the-art 3D electron diffraction and advanced STEM tomography approaches capable of capturing structural evolution in real time. We also explore how molecular-level understanding can inform the design of functional interfaces, spanning applications from complex fluid systems to graphene-based materials. Together, these talks provide a cohesive view of how interdisciplinary approaches are reshaping the landscape of energy storage research.
Dr. Diego Eduardo Galvez Aranda
Texas A&M University, Chemical Engineering Department
Date: 28 April 2026
Time: 9:30am - 12:00pm CDT
Webinar ID: 825 7519 6512
Event Chair
Dr. Galvez holds an international academic background spanning Peru, the United States, and France. He earned his PhD in Electrical Engineering from Texas A&M University. He then completed postdoctoral training at LRCS (Laboratoire de Réactivité et de Chimie des Solides) in France and currently serve as a postdoctoral researcher in the Chemical Engineering Department at Texas A&M. His expertise centers on atomistic simulations of electrode–electrolyte interfaces, computational materials science, and machine learning–driven predictive modeling. His work integrates physics-based simulations with data-driven approaches to understand and accelerate the design of advanced materials, particularly for energy and electrochemical systems.
Keynote Speakers
Department of Mechanical Engineering, Imperial College London, United Kingdom
Why Electro-Thermal-Mechanical Understanding is Needed to Explain Knees in Li-Ion Batteries Degradation
Matheus is a research associate at the Imperial College London, in the group of Prof. Gregory Offer and Dr Monica Marinescu. He holds a PhD in Chemistry and Electrochemistry of the Solids, working in the LRCS (Amiens France) on electrochemical techniques to track degradation mechanisms in Li-Ion Batteries, notably degradation modes analysis and distribution of relaxation times. In his current post, he’s been designing cycling experiments in cylindrical cells under different types of cooling and protocols to understand their influence on degradation. He has also included micro-computed tomography, scanning electron microscope and cell teardown to complement the degradation study, focused on understanding the appearance of knees in capacity fade.
In situ 3D ED and 4S-STEM tomography to follow structural evolutions
Joke Hadermann is full professor at the University of Antwerp, within the laboratory EMAT, Electron Microscopy for Materials Science. While first focused on atomic resolution imaging and spectroscopy, Joke drifted via precession electron diffraction to 3D ED. Currently, she is focused on combining 3D ED with different in situ experiments and on optimizing the new technique of 4D-STEM tomography to be able to determine the crystal structure of each phase in multiphased materials as from single crystal data. For performing this research, she was awarded a prestigious Advanced ERC Grant, REACT. Further, her research involves the structure determination of a wide variety of inorganic
Associate Professor, University of Twente, the Netherlands and FZ Jülich, Germany
Computational Studies on Energy Storage devices
Payam Kaghazchi studied Physics at the Free University of Berlin and received his doctorate there in 2009. He conducted his doctoral research at the theory department of Fritz Haber Institute with a DAAD scholarship. After two years working as a research assistant at the University of Ulm, he received a grant from the German Ministry of Education and. Research to establish an independent junior research group at University of Ulm and later at Free University until 2018. Since then, he is the head of modeling team at the institute of IEK-1 in Jülich Research Center in Germany. He has been recently appointed as a tenure track associate professor in the IMS department of University of Twente. His research has focused on developing and applying quantum-mechanics-based computational approaches to simulate anddesign materials for energy storage and conversion systems. He has published over 100 articles in peer-reviewed scientific journals (including Advanced Energy Materials, Energy & Environmental Science, Materials Today, and Nature Energy).
Université Catholique de Louvain, Louvain-la-Neuve, Belgium
PANflon: A reversible fluorine conversion polymer cathode
Dr. Samuel Bertolini is a Brazilian-born computational chemist currently working as a postdoctoral researcher at Université Catholique de Louvain (Belgium), where he applies ReaxFF simulations to study protein fragmentation under argon cluster collisions. And the principal investigation of the battery project is based on fluorinated polymers used as active cathode materials. He earned his PhD in Materials Science at Chemical Engineering from Texas A&M University (USA), focusing on lithium-sulfur battery interfaces. His research uses ab initio methods, molecular dynamics, and machine learning, with applications in electrochemistry, catalysis, and energy storage. Samuel has held postdoctoral positions at Universität Ulm (Germany) and worked in industrial R&D at ArcelorMittal and Aperam. He is the author of over sixteen peer-reviewed publications and has received prestigious fellowships, including the Science without Borders, Young Researcher at Rio de Janeiro, and POLiS Cluster of Excellence awards.
Program
|
Speaker/Presentation |
Time in CEST |
|
Diego Eduardo Galvez Aranda (Chair) Chair Introduction |
4:30 – 4:35 PM |
|
Dr. Matheus Leal de Souza Why Electro-Thermal-Mechanical Understanding is Needed to Explain Knees in Li-Ion Batteries Degradation |
4:35 – 5:05 PM |
|
Q&A |
5:05 – 5:10 PM |
|
Prof. Dr. Joke Hadermann In situ 3D ED and 4S-STEM tomography to follow structural evolutions |
5:10 – 5:40 PM |
|
Q&A |
5:40 – 5:45 PM |
|
Prof. Dr. Payam Kaghazchi Computational Studies on Energy Storage devices |
5:45 – 6:15 PM |
|
Q&A |
6:15 – 6:20 PM |
|
Dr. Samuel Bertolini PANflon: A reversible fluorine conversion polymer cathode |
6:20 – 6:50 PM |
|
Q&A |
6:50 – 6:55 PM |
|
Closing of Webinar Diego Eduardo Galvez Aranda (Chair) |
6:55 – 7:00 PM |
Registration
This is a FREE webinar. After registering, you will receive a confirmation email containing information on how to join the webinar. Registrations with academic institutional email addresses will be prioritized.
Certificates of attendance will be delivered to those who attend the live webinar.
Can’t attend? Register anyway and we’ll let you know when the recording is available to watch.
Relevant Special Issue
Aspecial issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Materials Chemistry".
Guest edited by Dr. Diego E. Galvez-Aranda
Deadline for manuscript submissions: 30 November 2026
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