College on Multiscale Computational Modeling of Materials for Energy Application

From the 4th to the 15th July, over 90 scientists from 30 countries have gathered at the Abdus Salam ICTP in Trieste, Italy, to attend the College on Multiscale Computational Modeling of Materials for Energy Applications. This college had the goal to put together experts in multiscale modeling from the atomistic scale up to the macroscopic continuum. The idea is that multiscale modeling is necessary because of mutual interdependence of processes taking place at very different length and time scales. Therefore, only a multiscale approach is able to provide insight into the effect of microscopic processes on the actual device performance and stability, and to provide understanding and guidance relevant to process and device optimization, also in an industrial context.

The college consisted of theoretical lectures on the computational methods, hands-on sessions to get practically acquainted with techniques and codes, seminars on current materials challenges in the energy sector held by leading experts from academia and industry, and seminars on career development.

Scientific program

First week

In the opening session, Flavia Cassiola (Shell) and Kourosh Malek (Simon Fraser University) gave their view on open materials challenges in the sectors of oil&gas, of renewable energy and of energy storage, and on their reasons to believe that modeling is essential to understand materials behaviour. One such example from the oil industry is pipeline clogging by asphaltene agglomeration, a phenomenon which is far from understood. Such insight into problems relevant to society and industry has been delivered also by the other talks on open materials challenges, by Maria Chan (Argonne National Laboratory) and Tsukuru Ohwaki (NISSAN ARC Ltd.) in the following days.

The computational methods started from the small scales, with Maria Chan (Argonne National Laboratory), Stefano Fabris (CNR-IOM), and Francesca Baletto (King’s College London) showing how to combine quantum simulations based on density functional theory (DFT) with classical molecular dynamics. Xingao Gong (Fudan University) presented DFT-based studies of materials relevant for photovoltaic applications. Stefano Ubertini (University of Tuscia) introduced the Lattice Boltzmann approach to dynamics at the mesoscopic scale, while Edo Boek (University of Cambridge) and Caetano Miranda (University of Sao Paulo) showed how to combine it with DFT and classical molecular dynamics to address issues e.g. in oil extraction. Karsten Reuter, Mie Andersen and Juan Lorenzi (all TU Munich) showed how to combine DFT with kinetic Monte Carlo to address problems in catalysis.

After a first intense week, the participants were left free for the weekend to experiment with the power from the Sun and with solid-liquid interfaces at the sea side, few tens of meters away from the school venue, if they wanted so. Some preferred longer length scales and travelled to visit Venice.

Second week

In the second week, Alejandro Franco, Yinghui Yin and Garima Shukla  (University of Picardie Jules Verne), Partha Mukherjee and Aashutosh Mistry (Texas A&M University) introduced us to the multiscale modeling involving classical MD and Poisson-Boltzmann methods for electrochemical systems such as fuel cells and batteries. Kurt Stokbro (Quantumwise A/S) introduced us to the use of Virtual NanoLab, an advanced graphical user interface, and to atomic-scale approaches to charge transfer across interfaces, in the context of lithium-air batteries.

In the second week we also explored different approaches to materials problems, based on high-throughput methods, data mining strategies and advanced software tools for materials research, thanks to Ivan Kondov (KIT), Boris Kozinsky (Bosch), Giovanni Pizzi, Fernando Gargiulo, Martin Uhrin, Snehal Waychal, and Spyros Zoupanos (all EPFL), who presented modern software tools for automated materials simulations such as UNICORE ( and AiiDA ( Maurizio Fermeglia (University of Trieste) talked about mesoscopic simulations with dissipative particle dynamics linking the microscopic properties from molecular dynamics with macroscopic materials properties.

During the school, we also devoted great attention to advice on career development, with excellent, entertaining and sometimes touching seminars by Maria Chan (Argonne National Laboratory), Francesca Baletto (King’s College London), and Federico Rosei (INRS-EMT). These sessions were a great success and inspired great discussions throughout the school, on career strategies, mentoring, women in science, career-life balance, discrimination on the workplace, and differences between universities, national laboratories and industry.


Throughout the school, ample time was given to foster scientific discussion, during hands-on sessions, coffee breaks, lunch breaks and poster sessions, and participants made good use of this time leading to a very creative and fruitful atmosphere. As a final note, this school was quite an experiment for the breadth of the methods presented, and it has given a big contributions in providing the participants with an overview over different approaches to and issues in materials research, stimulating them to think beyond their specialized field and simulations methods. We are confident that this will generate new collaborations and change many participants’ approach to materials research in the next future.

Event website

Event website, with program and list of participants:

Full program, with abstracts and presentations:

Full list of participants:


Talks presented (abstracts and slides can be found on the school website):

First week

Flavia Cassiola (Shell)
New Energy Challenges in the Oil & Gas Industry

Kourosh MALEK (Simon Fraser University)
Succeeding with New Energy Materials: A Market-Driven Modeling Approach

Maria CHAN (Argonne National Laboratory)
Understanding renewable energy materials by combining first principles modeling and experimental characterization

Xingao GONG (Fudan University)
Computational Studies of Novel Solar Energy Materials: Defects and Inverse Design

Computational design of novel sustainable catalysts for fuel cell technologies

Stefano UBERTINI (University of Tuscia)
Lattice Boltzmann methods: Fundamentals and perspectives

Edo BOEK (University of Cambridge)
Molecular Dynamics and lattice-Boltzmann simulation of complex fluids in porous media

Caetano MIRANDA (University of Sao Paulo)
Oil recovery and mitigation processes: Insights from multiscale molecular simulations

Karsten REUTER (TUM)
First-Principles Kinetic Monte Carlo Simulations: Concepts, Status and Frontiers

Maria CHAN (Argonne National Laboratory)
Designing renewable energy materials from first principles

Francesca BALETTO (King’s College London)
An Academic Mum in London: From the maternity up to the daily challenges that a mum must cope with. A personal point of view

Francesca BALETTO (King’s College London)
Being a “Valentino” at the Nanoscale


Second week

Kurt STOKBRO (Quantumwise A/S)
Atomic-scale Modelling of Charge Transport across Interfaces

Alejandro FRANCO (University of Picardie)
Engineering the next generation rechargeable batteries: A multiscale modeling perspective

Partha MUKHERJEE (Texas A&M University)
Physicochemical interaction in Lithium-Sulfur Battery Electrodes

High-throughput and Multiscale Computing: Best practices an New Approaches

Partha MUKHERJEE (Texas A&M University)
Mesoscale Electrode Physics in Energy Storage

Modeling Charge Transport in Organic Electronics and Charge Transfer Across Organic-Inorganic Interfaces

Boris KOZINSKY (Bosch Research and Technology Center)
Rapid Design of Materials for Energy Applications: Methods and Data Automation Tools

Giovanni PIZZI (EPFL)
Managing computational materials science: The ADES model and the AiiDA infrastructure

Maurizio FERMEGLIA (University of Trieste)
Mesoscopic Simulation for the Prediction of Macroscopic Properties of Nanostructured Systems

Survival Skills for Scientists

Giovanni PIZZI (EPFL)
Combining high-throughput and spacegroup techniques to understand the microscopic behaviour of materials

Boris KOZINSKY (Bosch Research and Technology Center)
Design of thermoelectric materials using first-principles computations of electron and phonon transport properties

Large-scale DFT Calculations of Electrochemical Systems

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