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  • Europe/Rome
  • English
  • Administration
Description Online Application Link: https://onlineapps.ictp.it/ENTER/APPLICANT/2874.mhtml

DEADLINES for applying:
If financial support or visa required:        15 March 2016
If NO financial support or visa required:   15 May 2016

        Nowadays, computational materials science has several challenges: 1) keep the accuracy of the model to appropriately obtain the physical properties of the materials; 2) integrate the methodologies available for the different time and length scales, ranging from electronic, atomistic to mesoscopic and continuum levels required to study some physical-chemical phenomena and 3) provide key information to be directly applied in the energy sector at an industrial level.

         This College aims to bring a multiscale view of the materials modelling techniques for energy applications. More specifically, a multiscale methodology ranging from atomistic to mesoscopic and continuum methods will be presented with potential use of materials for industrial applications in: (i) fuel cells and catalysts, (ii) rechargeable batteries, (iii) solar energy conversion and solar fuels, (iv) semiconductors for light emitting technologies and (v) oil recovery techniques. It will also include general lectures on the socio economic impact related to the choice of energy technologies, experimental challenges and engineering challenges. 
 
TOPICS COVERED:
- Big Picture Challenges
- Experimental Challenges
- Engineering Challenges
- Socio-Economic and Political Challenges
- Multiscale Computational Modeling of Materials
- Fuel Cells
- Batteries
- Enhanced Oil Recovery
- Nanostructured Materials for Energy Applications
 
       The College is aimed at physicists and engineers, experts in energy applications, either carrying out research or working in the academic or industrial sector in the field, and with a background in computer simulations related to condensed matter physics, chemistry or materials science. Participants are encouraged to make a poster.  If interested, kindly submit a short one-page abstract of the contribution (size A4), attached to the online application. As the event will be conducted in English, participants should have adequate working knowledge of this language.

Material

College on Multiscale Computational Modeling of Materials for Energy Applications | (smr 2874)
Go to day
  • Monday, 4 July 2016
    • 08:30 - 09:45 REGISTRATION FORMALITIES 
      Outside Kastler lecture hall, Adriatico Guest House - lower level 1 (opposite 
the Eklund Laboratory). 
Only for those Visitors receiving daily allowance/travel reimbursement, after
registration, please go to ICTP Operations office, at Enrico Fermi building,
terrace level, with your name badge/identity documents (Open Monday to Friday
from 8.30 to 12.00 and 13.30 to 14.30).
    • 09:45 - 10:00 Kastler Lecture Hall - Welcome - Opening Remarks 
      Organizers:
Alejandro FRANCO (LRCS - UPJV & CNRS, Amiens, France)
Ralph GEBAUER (ICTP, Trieste, Italy)
Caetano R. MIRANDA (University of Sao Paulo, Brazil)
Federico ROSEI (INRS-EMT, Varennes, Canada)
Nicola SERIANI (ICTP, Trieste, Italy)
    • 10:00 - 13:45 Session 1 
      Open materials challenges:  
Engineering and socio-economic perspectives
      • 10:00 New Energy Challenges in the Oil & Gas Industry 1h0'
        Speaker: Flavia CASSIOLA (Shell)
      • 11:00 Coffee break 30'
      • 11:30 Succeeding with New Energy Materials: A Market-Driven Modeling Approach 1h0'
        Speaker: Kourosh MALEK (Simon Fraser University)
        Material: MALEK Notes.pdf MALEK abstract.pdf
      • 12:30 Lunch break 1h15' ( AGH Cafeteria )
    • 13:45 - 17:00 Session 2 
      From ab-initio to classical molecular dynamics
      • 13:45 Understanding renewable energy materials by combining first principles modeling and experimental characterization 1h0'
        Speaker: Maria CHAN (Argonne National Laboratory)
      • 14:45 Computational Studies of Novel Solar Energy Materials: Defects and Inverse Design 1h0'
        Speaker: Xingao GONG (Fudan University)
        Material: GONG Abstract.Pdf
      • 15:45 Coffee break 15'
      • 16:00 Computational design of novel sustainable catalysts for fuel cell technologies 1h0'
        Speaker: Stefano FABRIS (CNR-IOM)
        Material: FABRIS abstract.pdf
  • Tuesday, 5 July 2016
    • 09:00 - 13:45 Session 3 
      From molecular dynamics to lattice Boltzmann approaches
      • 09:00 Lattice Boltzmann methods: Fundamentals and perspectives 1h0'
        Speaker: Stefano UBERTINI (University of Tuscia)
        Material: UBERTINI abstract.pdf
      • 10:00 Molecular Dynamics and lattice-Boltzmann simulation of complex fluids in porous media 1h0'
        Speaker: Edo BOEK (University of Cambridge)
        Material: BOEK abstract.pdf
      • 11:00 Coffee break 30'
      • 11:30 Lattice Boltzmann methods: Fundamentals and perspectives - Part II 1h0'
        Speaker: Stefano UBERTINI (University of Tuscia)
      • 12:30 Lunch break 1h15'
    • 13:45 - 20:30 Session 4 
      From molecular dynamics to lattice Boltzmann approaches
      • 13:45 HANDS-ON SESSION 2h0'
        Speaker: Stefano UBERTINI (University of Tuscia)
      • 15:45 Coffee break 15' ( )
      • 16:00 HANDS-ON SESSION 1h0'
        Speaker: Stefano UBERTINI (University of Tuscia)
      • 19:00 Reception - Adriatico Terrace 1h30'
  • Wednesday, 6 July 2016
    • 09:00 - 11:30 Session 5 
      From atomistic simulations to larger scales
      • 09:00 Oil recovery and mitigation processes: Insights from multiscale molecular simulations 1h0'
        Speaker: Caetano MIRANDA (University of Sao Paulo)
        Material: MIRANDA Notes.pdf MIRANDA abstract.pdf
      • 10:00 First-Principles Kinetic Monte Carlo Simulations: Concepts, Status and Frontiers 1h0'
        Speaker: Karsten REUTER (TUM Munich)
        Material: REUTER abstract.pdf
      • 11:00 Coffee break 30'
    • 11:30 - 13:45 Session 6 
      Career development for scientists
      • 11:30 Designing renewable energy materials from first principles 1h0'
        Speaker: Maria CHAN (Argonne National Laboratory)
      • 12:30 Lunch break 1h15' ( AGH Cafeteria )
    • 13:45 - 18:00 Session 7 
      From molecular dynamics to lattice Boltzmann approaches
      • 13:45 HANDS-ON SESSION 2h0'
        Speaker: Caetano MIRANDA (University of Sao Paulo)
        Material: MIRANDA Hands-on Notes.pdf
      • 15:45 Coffee break 15'
      • 16:00 HANDS-ON SESSION 2h0'
        Speaker: Caetano MIRANDA (University of Sao Paulo)
    • 19:00 - 22:00 Session 8 
      POSTER SESSION - I
  • Thursday, 7 July 2016
    • 09:30 - 11:00 Session 9 
      Career development for scientists
      • 09:30 An Academic Mum in London: From the maternity up to the daily challenges that a mum must cope with. A personal point of view. 1h0'
        Speaker: Francesca BALETTO (King's College London)
      • 10:30 Coffee break 30'
    • 11:00 - 13:30 Session 10 
      From ab-initio to classical molecular dynamics
    • 13:30 - 18:00 Session 11 
      Combining density functional theory with Monte Carlo techniques
      • 13:30 HANDS-ON SESSION: The KMOS Kinetic Monte Carlo Framework 2h0'
        Speaker: Mie ANDERSEN / Juan LORENZI (TUM Munich, Germany)
        Material: ANDERSEN and LORENZI abstract.pdf
      • 15:30 Coffee break 30'
      • 16:00 HANDS-ON SESSION: The KMOS Kinetic Monte Carlo Framework 2h0'
        Speaker: Mie ANDERSEN / Juan LORENZI (TUM Munich, Germany)
  • Friday, 8 July 2016
    • 09:00 - 13:45 Session 12 
      From ab-initio to classical molecular dynamics
      • 09:00 HANDS-ON SESSION "Classical molecular dynamics for nanosystems: LODiS software" 2h0'
        Speaker: Francesca BALETTO (King's College London)
        Material: BALLETTO Francesca Hands on Session.pdf
      • 11:00 Coffee break 30'
      • 11:30 HANDS-ON SESSION - Part II 1h0'
        Speaker: Francesca BALETTO (King's College London)
      • 12:30 Lunch break 1h15' ( AGH Cafeteria )
    • 13:45 - 18:00 Session 13 
      Combining density functional theory with Monte Carlo techniques
      • 13:45 HANDS-ON SESSION 2h0'
        Speaker: Mie ANDERSEN / Juan LORENZI (TU Munich)
      • 15:45 Coffee break 15'
      • 16:00 HANDS-ON SESSION 2h0'
        Speaker: Mie ANDERSEN / Juan LORENZI (TU Munich)
  • Monday, 11 July 2016
    • 09:00 - 13:45 Session 14 
      Multi-scale modeling: From the atomistic to the mesoscopic scale
      • 09:00 Atomic-scale Modelling of Charge Transport across Interfaces 1h0'
        Speaker: Kurt STOKBRO (Quantumwise A/S, Copenhagen)
        Material: STOKBRO Notes.pdf STOKBRO abstract.pdf
      • 10:00 Engineering the next generation rechargeable batteries: A multiscale modeling perspective I 1h0'
        Speaker: Alejandro FRANCO (University of Picardie)
        Material: FRANCO Notes Part I.pdf
      • 11:00 Coffee break 30'
      • 11:30 Physicochemical interaction in Lithium-Sulfur Battery Electrodes 1h0'
        Speaker: Partha MUKHERJEE (Texas A&M University)
        Material: MUKERJEE Partha first abstracr.pdf
      • 12:30 Lunch break 1h15'
    • 13:45 - 18:00 Session 15 
      Multi-scale modeling: From the atomistic to the mesoscopic scale
      • 13:45 HANDS-ON SESSION 2h0'
        Speaker: Partha MUKHERJEE & Aashutosh MISTRY (Texas A&M University)
        Material: MISTRY Hands-on Notes.pptx
      • 15:45 Coffee break 15'
      • 16:00 HANDS-ON SESSION 2h0'
        Speaker: Partha MUKHERJEE & Aashutosh MISTRY (Texas A&M University)
  • Tuesday, 12 July 2016
    • 09:00 - 11:00 Session 16 
      Computational high-throughput techniques for materials optimization
      • 09:00 High-throughput and Multiscale Computing: Best practices an New Approaches 1h30'
        Speaker: Ivan KONDOV (KIT)
        Material: KONDOV abstract I.pdf
      • 10:30 Coffee break 30'
    • 11:00 - 13:45 Session 17 
      Multi-scale modeling: From the atomistic to the mesoscopic scale
      • 11:00 Mesoscale Electrode Physics in Energy Storage 1h0'
        Speaker: Partha MUKHERJEE (Texas A&M University)
        Material: MUKHERJEE Parth second abstract.pdf
      • 12:00 Lunch break 1h45' ( AGH Cafeteria )
    • 13:45 - 20:00 Session 18 
      Multi-scale modeling: From the atomistic to the mesoscopic scale
      • 13:45 HANDS-ON SESSION 2h0'
        Speaker: Alejandro FRANCO (University of Picardie)
        Material: FRANCO Hands-on Continuum.pdf FRANCO Hands-on KMC.pdf
      • 15:45 Coffee break 15'
      • 16:00 HANDS-ON SESSION 2h0'
        Speaker: Alejandro FRANCO (University of Picardie)
      • 18:00 HANDS ON SESSION: First Principles Simulation of a Lithium-Air Interface for Batterly Applications 2h0'
        Speaker: Kurt STOKBRO (QuantumWise A/S, Copenhagen)
        Material: STOKBRO Hands on Abstract.pdf
  • Wednesday, 13 July 2016
    • 09:00 - 11:00 Session 19 
      Computational high-throughput techniques for materials optimization
      • 09:00 Modeling Charge Transport in Organic Electronics and Charge Transfer Across Organic-Inorganic Interfaces 1h30'
        Speaker: Ivan KONDOV (KIT)
        Material: KONDOV abstract II.pdf
      • 10:30 Coffee break 30'
    • 11:00 - 13:45 Session 20 
      Multi-scale modeling: From the atomistic to the mesoscopic scale
      • 11:00 Engineering the next generation rechargeable batteries: A multiscale modeling perspective II 1h0'
        Speaker: Alejandro FRANCO (University of Picardie)
        Material: FRANCO Notes Part II.pdf
      • 12:00 Lunch break 1h45' ( AGH Cafeteria )
    • 13:45 - 18:00 Session 21 
      Computational high-throughput techniques for materials optimization
    • 19:00 - 22:00 Session 22 
      Poster Session - II
  • Thursday, 14 July 2016
    • 09:00 - 11:30 Session 23 
      Computational high-throughput techniques for materials optimization
      • 09:00 Rapid Design of Materials for Energy Applications: Methods and Data Automation Tools 1h0'
        Speaker: Boris KOZINSKY (Bosch Research and Technology Center, Cambridge, MA, U.S.A.)
        Material: KOZINSKY first abstract
      • 10:00 Managing computational materials science: The ADES model and the AiiDA infrastructure 1h0'
        Speaker: Giovanni PIZZI (EPFL, Lausanne)
        Material: PIZZI Notes AiiDA Introduction.pdf PIZZI abstract I.pdf
      • 11:00 Coffee break 30'
    • 11:30 - 13:45 Session 24 
      Multi-scale modeling: From the atomistic to the mesoscopic scale
      • 11:30 Mesoscopic Simulation for the Prediction of Macroscopic Properties of Nanostructured Systems 1h0'
        Speaker: Maurizio FERMEGLIA (Rector, University of Trieste, Italy)
        Material: FERMEGLIA abstract.pdf Fermeglia Notes.pdf
      • 12:30 Lunch break 1h15'
    • 13:45 - 19:00 Session 25 
      Computational high-throughput techniques for materials optimization
      • 13:45 HANDS-ON SESSION - AiiDA tutorial 2h0'
        Speaker: Boris KOZINSKY (Bosch), Giovanni PIZZI (EPFL), Fernando GARGIULIO (EPFL), Martin UHRIN (EPFL), Snehal WAYCHAL (EPFL) and Spyros ZOUPANOS (EPFL)
      • 15:45 Coffee break 15'
      • 16:00 HANDS-ON SESSION - AiiDA tutorial 2h0'
        Speaker: Boris KOZINSKY (Bosch), Giovanni PIZZI (EPFL), Fernando GARGIULIO (EPFL), Martin UHRIN (EPFL), Snehal WAYCHAL (EPFL) and Spyros ZOUPANOS (EPFL)
      • 18:00 Survival Skills for Scientists 1h0'
        Speaker: Federico ROSEI (INRS-EMT, Varennes, Quebec)
        Material: ROSEI Notes.ppt
  • Friday, 15 July 2016
    • 09:00 - 13:45 Session 26 
      Computational high-throughput techniques for materials optimization
      • 09:00 HANDS-ON SESSION - AiiDA tutorial 2h0'
        Speaker: Boris KOZINSKY (Bosch), Giovanni PIZZI (EPFL), Fernando GARGIULIO (EPFL), Martin UHRIN (EPFL), Snehal WAYCHAL (EPFL) and Spyros ZOUPANOS (EPFL)
      • 11:00 Coffee break 30'
      • 11:30 HANDS-ON SESSION - AiiDA tutorial 1h0'
        Speaker: Boris KOZINSKY (Bosch), Giovanni PIZZI (EPFL), Fernando GARGIULIO (EPFL), Martin UHRIN (EPFL), Snehal WAYCHAL (EPFL) and Spyros ZOUPANOS (EPFL)
      • 12:30 Lunch break 1h15' ( AGH Cafeteria )
    • 13:45 - 15:00 Session 27 
      Multi-scale modeling: From the atomistic to the mesoscopic scale
      • 13:45 Combining high-throughput and spacegroup techniques to understand the microscopic behaviour of materials 1h0'
        Speaker: Giovanni PIZZI (EPFL, Lausanne)
        Material: PIZZI abstract II.pdf
      • 14:45 Coffee break 15'
    • 15:00 - 16:00 Session 28 
      Multi-scale modeling: From the atomistic to the mesoscopic scale
      • 15:00 Design of thermoelectric materials using first-principles computations of electron and phonon transport properties 1h0'
        Speaker: Boris KOZINSKY (Bosch Research and Technology Center, Cambridge, MA, U.S.A.)
        Material: KOZINSKY second abstract
    • 16:00 - 17:00 Session 29 
      Open materials challenges: Engineering and socio-economic perspectives
      • 16:00 Large-scale DFT Calculations of Electrochemical Systems 1h0'
        Speaker: Tsukuru OHWAKI (NISSAN ARC Ltd., Yokosuka, Japan)
        Material: OHWAKI abstract.pdf
    • 17:00 - 17:15 Concluding Remarks
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