Workshop III: Boundary Conditions for Atomistic Simulations in Macroscopic Electrochemical Cells - IPAM

Workshop III: Boundary Conditions for Atomistic Simulations in Macroscopic Electrochemical Cells

Part of the Long Program Bridging the Gap: Transitioning from Deterministic to Stochastic Interaction Modeling in Electrochemistry
October 27 - 31, 2025

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, October 27, 2025

Morning Session

08:00-08:55
Check-In/Breakfast (Hosted by IPAM)
08:55-09:00
Welcome and Opening Remarks
Session Chair: Clotilde Cucinotta
09:00-09:50
Giulia Galli (University of Chicago & Flatiron Institute)
Interfaces between water and semiconductors from first principles
10:00-10:15
Break
10:15-11:05
Jörg Neugebauer (Max Planck Institute for Sustainable Materials)
Boundary conditions for atomistic simulations: Insights, solutions and challenges
11:15-11:30
Break
11:30-12:20
Michael Eikerling (RWTH Aachen University)
The Local Reaction Environment in Electrocatalytic Media: Infusing Interface Theory with Realism and Complexity

Afternoon Session

12:30-14:30
Lunch (on your own)
Session Chair: Clotilde Cucinotta
14:30-15:20
Jun Cheng (Xiamen (Amoy) University)
AI acceleration of AIMD simulation of electrochemical interfaces
15:30-16:00
Break
16:00-16:30
Lightning Poster Round
16:30-18:00
Poster Session & Reception (Hosted by IPAM)

Tuesday, October 28, 2025

Morning Session

08:00-08:55
Check-In/Breakfast (Hosted by IPAM)
Session Chair: Chris Anderson
09:00-09:50
Clotilde Cucinotta (Imperial College London)
Advancing Ab Initio Molecular Dynamics for Electrified Interfaces
10:00-10:15
Break
10:15-11:05
Stefan Wippermann (Philipps-Universität Marburg)
Capturing Electrode Potential Dynamics in Ab initio Electrochemical Simulations
11:15-11:30
Break
11:30-12:20
Mark Tuckerman (New York University)
Beating the viscosity-conductivity inverse relation barrier to create a breakthrough electrolyte for emerging battery applications

Afternoon Session

12:30-14:30
Lunch (on your own)
Session Chair: Chris Anderson
14:30-15:20
Davide Donadio (University of California, Davis)
Molecular Dynamics of Solutions out of Equilibrium
15:30-04:00
Break
16:00-17:00
Leslie Greengard (New York University)
A periodic fast multipole method and a new version of fast Ewald summation

Wednesday, October 29, 2025

Morning Session

08:00-08:55
Check-In/Breakfast (Hosted by IPAM)
Session Chair: Stefan Ringe
09:00-09:50
Thomas Swinburne (University of Michigan and CNRS)
Functional simulations for uncertainty quantification and inverse problems
10:00-10:15
Break
10:15-11:05
Phillip Colella (Lawrence Berkeley Laboratory)
Embedded Boundary Methods for Conservation Laws in Complex Geometries
11:15-11:30
Break
11:30-12:20
Carlos Garcia-Cervera (University of California, Santa Barbara (UCSB))
Electronic Structure Models with 2d Symmetries in the presence of a uniform magnetic field

Afternoon Session

12:30-12:30
Group Photo
12:30-14:30
Lunch (on your own)
Working Group Reports
14:30-14:50
Group 1: Machine Learnt Force Fields for Electrochemistry
14:50-15:10
Group 2: Bridging the Gap Between Atomistic and Mesoscale Models
15:10-15:30
Group 3: Fluctuations and Correlations in Mesoscopic Dynamics
15:30-15:45
Break
15:45-16:05
Group 4: Method Bridging
16:05-16:25
Group 5: cDFT and Var frameworks update
16:25-16:45
Group 6: Generative AI and Configuration Sampling

Thursday, October 30, 2025

Morning Session

08:00-08:55
Check-In/Breakfast (Hosted by IPAM)
Session Chair: Christoph Freysoldt
09:00-09:50
Alfredo Pasquarello (École Polytechnique Fédérale de Lausanne (EPFL))
Electron Transfer at Transition-Metal-Oxide/Water Interfaces
10:00-10:15
Break
10:15-11:05
Annabella Selloni (Princeton University)
Insights into the Chemistry of Aqueous Oxide Interfaces from Machine Learning Molecular Dynamics
11:15-11:30
Break
11:30-12:20
Jing Yang (Max Planck Institute for Iron Research)
Molecular dynamics simulation for electrochemical systems: challenges of the field fluctuation

Afternoon Session

12:30-14:30
Lunch (on your own)
Session Chair: Christoph Freysoldt
14:30-15:20
Stefan Ringe (Korea University)
Continuum modeling meets quantum chemistry: Multi-scale modeling of electrochemical processes
15:20-16:00
Discussions

Friday, October 31, 2025

Morning Session

08:00-08:55
Check-In/Breakfast (Hosted by IPAM)
Session Chair: Thomas Swinburne
09:00-09:50
Christoph Freysoldt (Max-Planck-Institut für Eisenforschung GmbH)
Correcting for electrostatic boundary artifacts in simulations of charged systems
10:00-10:15
Break
10:15-11:05
Bin Wang (University of Oklahoma)
Modeling interfacial charge transfer in thermochemical and electrochemical reactions and their analogy
11:15-11:30
Break
11:30-12:20
Chris Anderson (University of California, Los Angeles (UCLA))
Domain decomposition and parameterized effective boundary conditions for Poisson's equation.
Printable Version