Workshop II: Bridging Scales from Atomistic to Continuum in Electrochemical Systems - IPAM

Workshop II: Bridging Scales from Atomistic to Continuum in Electrochemical Systems

Part of the Long Program Bridging the Gap: Transitioning from Deterministic to Stochastic Interaction Modeling in Electrochemistry
October 6 - 10, 2025

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, October 6, 2025

Morning Session

08:00-08:55
Check-In/Breakfast (Hosted by IPAM)
08:55-09:00
Welcome and Opening Remarks
SESSION CHAIR: Katsuyo Thornton
09:00-09:50
Karsten Reuter (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
First-Principles based Modelling of Electrocatalysis Beyond the Potential of Zero Charge
10:00-10:15
Break
10:15-11:05
Richard Hennig (University of Florida)
Enhancing VASPsol Accuracy for Non-Qqueous Solvents via Active Learning
11:15-11:30
Break
11:30-12:20
Craig Plaisance (Louisiana State University)
Modeling Electrocatalysis Without the Pain: Past, Present, and Future

Afternoon Session

12:30-14:30
Lunch (on your own)
SESSION CHAIR: Katsuyo Thornton
14:30-15:20
Mauro Maggioni (John Hopkins University)
learning interaction laws in particle-based systems
15:30-16:00
Break
16:00-16:30
Lightning Poster Round
16:30-18:00
Poster Session & Reception (Hosted by IPAM)

Tuesday, October 7, 2025

Morning Session

08:00-08:55
Check-In/Breakfast (Hosted by IPAM)
SESSION CHAIR: Richard Henning
09:00-09:50
Graeme Henkelman (University of Texas at Austin)
Correlating structure and function for nanoparticle catalysts
10:00-10:15
Break
10:15-11:05
Salvatore Torquato (Princeton University)
Virtual Talk: Sensitive Microstructural Descriptors of Disordered Heterogeneous Materials Across Length Scales for Materials Discovery
11:15-11:30
Break
11:30-12:20
Ilenia Battiato (Stanford University)
Upscaling and Automation: Pushing the Boundaries of Multiscale Modeling of Battery Systems through Symbolic-Numeric Computing

Afternoon Session

12:30-14:30
Lunch (on your own)
SESSION CHAIR: Richard Henning
14:30-15:20
Peter Voorhees (Northwestern University)
Dendrite Formation in Batteries: Dead Lithium and Thermodiffusion
15:30-16:00
Break
16:00-16:50
David Bortz (University of Colorado Boulder)
Virtual Talk: Weak form SciML for Learning Models on Different Scales

Wednesday, October 8, 2025

Morning Session

08:00-08:55
Check-In/Breakfast (Hosted by IPAM)
SESSION CHAIR: Mauro Maggioni
09:00-09:50
Manuel Landstorfer (Weierstraß-Institut für Angewandte Analysis und Stochastik (WIAS))
Continuum Thermodynamic Models for Electrochemical Interfaces
10:00-10:15
Break
10:15-11:05
Jun Huang (Forschungszentrum Jülich)
Hybrid density-potential functional approach to bridge atomistic scale and continuum
11:15-11:30
Break
11:30-12:20
Juergen Fuhrmann (Weierstraß-Institut für Angewandte Analysis und Stochastik (WIAS))
Continuum scale electrolyte simulations based on finite volume methods

Afternoon Session

12:30-12:40
Group Photo
12:40-14:30
Lunch (on your own)
SESSION CHAIR: Mauro Maggioni
14:30-15:20
Huan Lei (Michigan State University)
An energy-stable machine-learning model of non-Newtonian hydrodynamics with molecular fidelity
15:30-16:00
Break
16:00-17:00
Martin Bazant (Massachusetts Institute of Technology)
Unified quantum theory of electrochemical kinetics by coupled ion-electron transfer

Thursday, October 9, 2025

Morning Session

08:00-08:55
Check-In/Breakfast (Hosted by IPAM)
SESSION CHAIR: Juergen Fuhrmann
09:00-09:50
Michael Herbst (École Polytechnique Fédérale de Lausanne (EPFL))
Algorithmic differentiation (AD) for plane-wave DFT
10:00-10:15
Break
10:15-11:05
Rachel Kurchin (Carnegie Mellon University)
Non-equilibrium Electrochemical Phase Maps with Automatic Differentiation
11:15-11:30
Break
11:30-12:20
Yunan Yang (Cornell University)
Virtual Talk: The Distributional Koopman Operator for Random Dynamical Systems

Afternoon Session

12:30-14:30
Lunch (on your own)
SESSION CHAIR: Juergen Fuhrmann
14:30-15:20
Daniel Schwalbe-Koda (University of California, Los Angeles (UCLA))
Bridging Scales in Materials Modeling with Atomistic Simulations, Information Theory, and Generative Models
15:30-16:00
Break
16:00-17:00
Discussion

Friday, October 10, 2025

Morning Session

08:00-08:55
Check-In/Breakfast (Hosted by IPAM)
SESSION CHAIR: Graeme Henkelman
09:00-09:50
Roman Grigoriev (Georgia Institute of Technology)
Bridging scales using physically-informed machine learning
10:00-10:15
Break
10:15-11:05
Danny Perez (Los Alamos National Laboratory)
Modeling metallic interfaces under high electric fields for particle accelerators
11:15-11:30
Break
11:30-12:20
Chong Liu (University of California, Los Angeles (UCLA))
An experimentalist's (primitive) view of stochasticity in electrochemistry
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