Frontiers of Multi-scale Modeling in Materials, Energy & Catalysis X

Europe/Berlin
Hotel Marena Wellness & Spa Turystyczna 1, 72-415 Międzywodzie, Poland

Scientific Background

Modern computational science has established itself as a key contributor in the understanding and interpretation of complex processes in physics, chemistry and material science. The key challenge in the quest for a quantitative understanding lies in a coherent treatment of molecular-level mechanisms underlying macroscopic phenomena in chemical processing. At present this is an issue that receives even further impetus from the basic energy science perspective, which will ultimately enable a rational design of novel catalysts, efficient energy suppliers, and improved production strategies.

Efforts combined across multiple disciplines are the key to comprehensively linking the insights that modeling and simulations can provide across all relevant length and time scales: at the molecular level, first-principles electronic-structure calculations unravel the making and breaking of chemical bonds. At the mesoscopic scale, statistical simulations account for the interplay between all elementary steps involved in catalytic and energy processes. Finally, at the macroscopic scale continuum theories yield the effect of heat and mass transfer, ultimately scaling up to a plant or device-wide simulation. Multi-scale modeling thus finds its strength in a diversity of scientific backgrounds that ranges from physics and theoretical chemistry to chemical engineering. This diversity, however, also renders the promotion of internal communication and scientific exchange all the more essential.

 

Registration
Registration Form
    • 13:30
      Lunch
    • Session I: Selectivity in Catalysis
      • 1
        High-Throughput Computational Thermodynamics: What Can We Learn About an Interatomic Potential?
        Speaker: Dr Livia Bartók-Pártay (The Department of Chemistry University of Warwick Coventry CV4 7AL United Kingdom)
      • 2
        Oxygen Adsorption at the Electrochemical Metal/Water Interface: Au(111) vs. Pt(111)
        Speaker: Ms Alexandra Dudzinski (Fritz-Haber-Institut der MPG)
      • 3
        Free Energy Sampling of Elementary Reaction Barriers for the Oxygen Reduction Reaction
        Speaker: Dr Elias Diesen (Fritz-Haber-Institut der MPG)
    • 16:20
      Coffee Break
    • Session I: Selectivity in Catalysis
      • 4
        Exploring Pd Subsurface Chemistry During Acetylene Semi-hydrogenation with Adaptive Kinetic Monte Carlo
        Speaker: Dr Francesco Cannizzaro (Fritz-Haber-Institut der MPG)
      • 5
        Exploring the Relation Between Electrocatalyst Morphology and Product Selectivity from Multiscale Reaction Models
        Speaker: Dr Hemanth S. Pillai (Fritz-Haber-Institut der MPG)
    • Session II: Battery, Materials, and Technology
      • 6
        Plane-wave DFT Simulations of Quadrupolar Nuclei NMR
        Speaker: Mr Javier Valenzuela Reina (Fritz-Haber-Institut der MPG)
      • 7
        Peeling Back the Layers of M LDH
        Speaker: Dr Juan Manuel Lombardi (Fritz-Haber-Institut der MPG)
    • 18:00
      Dinner
    • Poster Session
      • 8
        A Fundamentals Study of the Slater-Koster Tables in NiOx Systems
        Speaker: Mr Yihua Song (Fritz-Haber-Institut der MPG)
      • 9
        A General-Purpose Framework for Kinetic Monte-Carlo Simulations
        Speaker: Dr Roya Ebrahimi Viand (Fritz-Haber-Institut der MPG)
      • 10
        Adapting Explainable Machine Learning to Study Mechanical Properties of 2D Hybrid Perovskites
        Speaker: Mr Yuxuan Yao (TU München)
      • 11
        Adaptive Quasi Monte Carlo Quadrature With Possible Application in Bayesian Inference of Chemical Kinetic Models
        Speaker: Jinyi Zhou
      • 12
        Bridging the Gap: From EIS to Real-World Battery Performance with Stochastic Pulse Design
        Speaker: Ms Limei Jin (Fritz-Haber-Institut der MPG)
      • 13
        Charge Mobility Estimation in Amorphous Organic Semiconductors via Machine Learning
        Speaker: Dr Ke Chen (Fritz-Haber-Institut der MPG)
      • 14
        Classical Force Field Simulations of Electrolytes at Charged Water Surfaces
        Speaker: Dr Jakob Filser (Fritz-Haber-Institut der MPG)
      • 15
        Combining DFTB and Structure Mapping for the Prediction of Transition Paths in the Deactivation of ZnO@Cu Catalysts
        Speaker: Dr Artem Samtsevych (Fritz-Haber-Institut der MPG)
      • 16
        Considerations of Mean Field Microkinetic Modeling: Selective Hydrogenation of C2H2
        Speaker: Dr Olga Vinogradova (Fritz-Haber-Institut der MPG)
      • 17
        Excitation Trapping and Polaron Formation in Solar Battery Materials
        Speaker: Ms Nóra Kovács (Fritz-Haber-Institut der MPG)
      • 18
        Exploration of Cathode-Stable Hybrid Solid-State Electrolytes
        Speaker: Ms Sina Jennifer Ziegler (Fritz-Haber-Institut der MPG)
      • 19
        Exploring Dynamic Solvation Effects at the Electrochemical IrO2/Water Interface
        Speaker: Mr Nikhil Bapat (Fritz-Haber-Institut der MPG)
      • 20
        Exploring Enhanced Sampling Concepts Using Boltzmann Generators
        Speaker: Mr David Greten (Fritz-Haber-Institut der MPG)
      • 21
        How the Metal Substrate Affects Oxide Cluster Shapes in Inverse Catalysts
        Speaker: Mr Luuk Kempen (Department of Physics and Astronomy,Aarhus University, Denmark)
      • 22
        Incorporation of Preparation Variability Into Reactor Models of Heterogeneous Catalysts
        Speaker: Mr Muhammad Zeeshan Ashraf (Fritz-Haber-Institut der MPG)
      • 23
        Li-Ion-Mediated Polaron Formation and UV Energy Storage in NbWO6 Photo-Batteries: An Integrated Experimental and Computational Approach
        Speaker: Dr Yu-Te Chan (Fritz-Haber-Institut der MPG)
      • 24
        Machine Learning Assisted Realistic Description of Catalytic Centers on M1 Catalyst Surfaces
        Speaker: Mr Kyeonghyeon Nam (Fritz-Haber-Institut der MPG)
      • 25
        Machine Learning Enhanced Bayesian Inference on Multiscale Kinetic Models
        Speaker: Mr Andreas Panagiotopoulos (Fritz-Haber-Institut der MPG)
      • 26
        Modelling LLZO Grain Boundaries with Amorphous Domains by Adaptively Trained Machine-Learning Interatomic Potentials
        Speaker: Ms Yuandong Wang (Fritz-Haber-Institut der MPG)
      • 27
        On the pH-Dependent Shift of the „Hupd Peak“ on Polycrystaline Pt-Group Surfaces
        Speaker: Ms Hedda Oschinski (Fritz-Haber-Institut der MPG)
      • 28
        Predicting Atomic Charges in MOFs by Topological Charge Equilibration
        Speaker: Mr Babak Farhadi J ahromi (Ruhr-Universität Bochum)
      • 29
        Realistic Representations of IrO2 Catalyst Surfaces through Extensive Sampling
        Speaker: Dr Hao Wan (Fritz-Haber-Institut der MPG)
      • 30
        With Markov Jumps Toward Sustainability – Computational Modeling of Catalytic Reactions
        Speaker: Dr Martin Deimel (Fritz-Haber-Institut der MPG)
    • 08:00
      Breakfast
    • Session II: Battery, Materials, and Technology
      • 31
        Predicting the Periodic Hamiltonian and Surface Reactivity of LPS
        Speaker: Hanna Türk (Fritz-Haber-Institut der MPG)
      • 32
        Simulating NMR Observables with Machine Learning
        Speaker: Dr Angela Harper (Fritz-Haber-Institut der MPG)
      • 33
        “Watt’s Up” With 7Li: Computing NMR Parameters in Battery Materials Using an All-Electron DFT QM/MM Approach
        Speaker: Mr Federico Civaia (Fritz-Haber-Institut der MPG)
      • 34
        Spin to Win: Rotational Dynamics in Lithium Thiophosphate Solid Electrolytes
        Speaker: Ms Tabea Huss (Fritz-Haber-Institut der MPG)
    • 10:40
      Coffee Break
    • Session II: Battery, Materials, and Technology
      • 35
        GAN-nabis: The Highs and Lows of Structure Generation
        Speaker: Ms Patricia König (Fritz-Haber-Institut der MPG)
      • 36
        Computer Vision in Electron Microscopy: Segmentation & Towards Automation
        Speaker: Mr Maurits Willem Vuijk (Fritz-Haber-Institut der MPG)
      • 37
        Data-Driven Approach for Networks Reconstruction and Generation
        Speaker: Dr Gianmarco Ducci (Fritz-Haber-Institut der MPG)
    • 12:00
      Lunch
    • Session III: Design of Experiment
      • 38
        Charting Catalysis: Unveiling Regime Boundaries in Phase Diagrams through Concentration Profiles
        Speaker: Ms Maryke Kouyate (Fritz-Haber-Institut der MPG)
      • 39
        How to Optimally Design Experiments Under the Curse of Dimensionality
        Speaker: Mr Charles Warren Percival Pare (Fritz-Haber-Institut der MPG)
    • 15:40
      Coffee Break
    • Poster Session
    • 18:00
      Dinner
    • 08:00
      Breakfast
    • Session IV: Chemical Machine Learning
      • 40
        Materials Search using the Convex Hull Genetic Algorithm and ML
        Speaker: Prof. Matthew Probert (School of Physics, Engineering and Technology University of York)
      • 41
        Exploring Alternative Dispersion Corrections for the BEEF-vdW Functional
        Speaker: Ms Elisabeth Keller (Fritz-Haber-Institut der MPG)
      • 42
        Machine-Learning Driven Exploration of Catalytic Reaction Network
        Speaker: Dr Hyunwook Jung (Fritz-Haber-Institut der MPG)
      • 43
        Charge Equilibration in Machine Learning Potentials
        Speaker: Dr Martin Vondrak (Fritz-Haber-Institut der MPG)
    • 10:30
      Coffee Break
    • Session IV: Chemical Machine Learning
      • 44
        Towards Multi-Fidelity Machine Learning Using Robust Density Functional Tight Binding Models
        Speaker: Mr Mengnan Cui (Fritz-Haber-Institut der MPG)
      • 45
        Improving the Diversity of Transition State Searches With On-The-Fly Learned Biasing Potentials
        Speaker: Mr Nils Gönnheimer (Fritz-Haber-Institut der MPG)
      • 46
        Learning to Spell Materials - Coordinate-free Discovery with Natural Language Processing
        Speaker: Mr Konstantin Jakob (Fritz-Haber-Institut der MPG)
      • 47
        AI-Empowered Universal Workflow for Molecular Design of Performant Photoswitches
        Speaker: Mr Robert Strothmann (Fritz-Haber-Institut der MPG)
    • 12:10
      Lunch
    • 13:10
      Group Outing
    • 18:30
      Dinner
    • 08:00
      Breakfast
    • Session V: Catalysis & Multiscale Modeling
      • 48
        Microkinetic Modelling of CO2 Hydrogenation to Methanol on Doped ZrO2(101)
        Speaker: Dr Mie Andersen (Aarhus Institute of Advanced Studies, Denmark)
      • 49
        Microkinetic Modeling of Catalytic Reactions With (Fine-Tuned) Machine-Learning Interatomic Potentials
        Speaker: Dr Raffaele Cheula (Department of Physics and Astronomy,Aarhus University, Denmark)
      • 50
        Automatic Process Explorer (APE): Potentials and Pitfalls
        Speaker: Dr King Chun Lai (Fritz-Haber-Institut der MPG)
      • 51
        Coupling Continuum and Microkinetic Models With Multilevel On-The-Fly Sparse Grids
        Speaker: Mr Tobias Hülser (Fritz-Haber-Institut der MPG)
    • 10:20
      Coffee Break
    • Session V: Catalysis & Multiscale Modeling
      • 52
        Broad Yet Narrow: Super-resolution Techniques to Simulate Electronic Spectra of Large Molecular Systems
        Speaker: Dr Matthias Kick (Fritz-Haber-Institut der MPG)
      • 53
        Exploring O-Dependent Step-Edge Restructuring of Pd with GAP-AKMC
        Speaker: Dr Patricia Poths (Fritz-Haber-Institut der MPG)
      • 54
        General Purpose Kinetic Monte Carlo Algorithm with Sparse Updating
        Speaker: Mr Bat-Amgalan Bat-Erdene (Fritz-Haber-Institut der MPG)
    • 11:50
      Group picture
    • 12:10
      Lunch
    • Session VI: Electrochemical Modeling
      • 55
        Exploring the Black Box: Using Explainable ML to Elucidate Elastic Properties of 2D Hybrid Perovskites
        Speaker: Prof. Harald Oberhofer (Universität Bayreuth, Theoreritsche Physik VII)
      • 56
        AI-Driven C2 Catalysis
        Speaker: Dr Haobo Li (University of Adelaide, Faculty of Sciences, Engineering and Technology)
      • 57
        Methane Activation on the Liquid Copper Catalyst
        Speaker: Dr Hao Gao (Fritz-Haber-Institut der MPG)
    • 16:20
      Coffee Break
    • Session VI: Electrochemical Modeling
      • 58
        Modeling Cu Surface Oxidation: From UHV to Electrochemistry
        Speaker: Mr Felix Riccius (Fritz-Haber-Institut der MPG)
      • 59
        Deciphering Electrochemical AFM Images: Insights from Molecular Dynamics at Electrified Interfaces
        Speaker: Dr Thorben Eggert (Fritz-Haber-Institut der MPG)
      • 60
        The Response of Interfacial Water at an Electrified Pt(111) Surface
        Speaker: Ms Lang Li (Fritz-Haber-Institut der MPG)
      • 61
        The Butterfly Effect: Decoding Metal Surfaces with Cyclic Voltammetry
        Speaker: Mr Nicolas Bergmann (Fritz-Haber-Institut der MPG)
    • 19:00
      Conference Dinner
    • 08:00
      Breakfast
    • Session VII: Theory of Heat and Charge Transport
      • 62
        A Perspective on Classical Force-Fields in the (Hype-)Times of Machine Learned Potentials
        Speaker: Prof. Rochus Schmid (Ruhr-Universität Bochum)
      • 63
        Introduction to Phonon Polaritons and Permittivity Function Modelling
        Speaker: Dr Elena Gelžinytė (Fritz-Haber-Institut der MPG)
    • 10:40
      Coffee Break
    • Session VII: Theory of Heat and Charge Transport
      • 64
        Defects and Polarons in Magnesiumoxide
        Speaker: Mr Christoph Dähn (Fritz-Haber-Institut der MPG)
      • 65
        A ML Interatomic Potential for Polaron Hopping
        Speaker: Dr Matteo Rinaldi (Fritz-Haber-Institut der MPG)
      • 66
        Mirroring the Future - How Zeiss Enables Smaller, More Powerful and Energy-Efficient Microchips
        Speaker: Dr Georg Michelitsch (ZEISS Semiconductor Manufacturing Technology)
    • 12:10
      Lunch