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AdvancedComputational Materials Science

Computational Modeling for Energy Materials

First-principles simulations, electrocatalysis, and membrane design for clean energy

DRA Admin · CEMDI, INRS16 micro-lessons102 min totalAdvanced

About This Course

Explore how first-principles simulations — from DFT to electron-phonon coupling to machine-learning-accelerated molecular dynamics — are driving breakthroughs in clean energy materials. This course features four researchers presenting methods for hydrogen storage, CO₂ capture membranes, photocatalyst design, and solid oxide fuel cell optimization. Designed for PhD students, postdocs, and researchers in materials science, chemistry, physics, and related fields. --- Featuring talks from the CEMDI Symposium series: • Prof. Gabriel Antonius (Université du Québec à Trois-Rivières) — CEMDI Seminar Day #7, 2023 • Prof. Aleksandar Staykov (Kyushu University) — 2nd CEMDI Symposium, 2024 • Prof. Juan Shang (I2CNER, Kyushu University) — 3rd CEMDI-PAIMS Symposium, 2025 • Prof. Takaya Fujisaki (Shimane University) — 3rd CEMDI-PAIMS Symposium, 2025 All videos are courtesy of the CEMDI YouTube channel (youtube.com/@cemdi6439).

Skills You'll Gain

DFTFirst-PrinciplesEnergy MaterialsCO2 CaptureHydrogen StorageMXenesPhotocatalysisFuel CellsMachine LearningMolecular Dynamics

Course Content

Module 1: First-Principles for Clean Energy Storage

  • The First-Principles Toolbox5 min
  • Hydrogen Storage in Metal Hydrides9 min
  • Electrical Conductivity of MXenes11 min
  • Exciton-Phonon Coupling Theory8 min

Module 2: DFT-Guided Design of CO₂ Capture Membranes

  • Direct Air Capture and PDMS Membranes6 min
  • Helical vs Linear PDMS and CO₂ Binding7 min
  • Design Principles for Membrane Selectivity6 min
  • ML-Guided Optimization and BN Nanotubes5 min

Module 3: DFT for Photocatalysts and Materials Degradation

  • DFT/TDDFT for Dye-Sensitized Photocatalysis6 min
  • Anchor Group Engineering for Light Absorption6 min
  • Hydrogen Embrittlement of Pipeline Steel5 min
  • Pressure Dependence and Molecular Dynamics4 min

Module 4: First-Principles H₂S Removal for Solid Oxide Fuel Cells

  • Biogas Fuel Cells and the H₂S Problem6 min
  • Pyridinic Nitrogen Graphene for H₂S Removal6 min
  • DFT Analysis of Defect Size Effects6 min
  • ML-Accelerated Molecular Dynamics6 min

Ready to Learn?

  • 100% free — no hidden costs
  • Earn a digital credential
  • Learn at your own pace
  • 16 micro-lessons, 102 min total

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