Please contact the symposium organizers with questions.

Modern society needs a source of energy that is generated without harming the environment. The efficiency of renewable energy converting devices such as water splitting with electrochemical cells based on nano-scaled oxides relies on a sensible choice of material components. However, larger scale material and device properties such as interface segregation, grain boundary movement, ionic diffusion through porous materials, and mechanical loading also strongly impact performance, making the theoretical simulation and realization of devices a challenging multi-scale problem. Although our scientific community has developed expertise in the individual modelling fields, much less effort has been devoted to integrating and combining the scales toward a multi-scale approach. The ultimate central challenge will be to generate a multiscale modelling platform that will be used world-wide for conducting state-of-the-art multi-scale property prediction of materials that can be tested in the lab. The symposium will broadly cover the current status of multi-scaling approach, development, and application toward water splitting, as well as interfacing with experiment. This symposium intends to focus on bridging the knowledge gaps between different theoretical methods and experimental observables in order to facilitate the discovery of novel materials for energy conversion. The objectives of this symposium include building an organized network of scientists working on achieving greater scientific understanding of water splitting and developing approaches for reliable and realistic multi-scale modelling of materials. The longer term outcome will be the faster achievement of more environmentally friendly energy technologies which has an immeasurably large impact and benefit for society.

Topics will include:

• Computational material science multi-scaling approach and development
• Integration of quantum mechanics with molecular dynamics
• Overlap between quantum mechanics and monte carlo simulations
• Continuum models including microscale models
• Applications toward design of materials for water splitting
• Experimental approaches for characterization and monitoring water splitting
• Interfacing between theory and experiment for water splitting materials

Invited Speakers:

• Huyen Dinh (National Renewable Energy Laboratory, USA)
• Maurizio Prato (University of Trieste, Italy)
• Geoffroy Hautier (Université Catholique de Louvain, Belgium)
• Dunwei Wang (Boston College, USA)
• Sergei Tretiak (Los Alamos National Laboratory, USA)
• Troy van Voorhis (Massachusetts Institute of Technology, USA)
• Javier Llorca (IMDEA, Spain, Spain)
• Jin Suntivich (Cornell University, USA)
• Carlo Adamo (Ecole Nationale Superieure de Chimie de Paris, France)
• Anja Bieberle-Hütter (Dutch Institute for Fundamental Energy Research, Netherlands)
• Sofia Calero (Universidad Pablo de Olavide, Spain)
• Elisabeth Gibson (Newcastle University, United Kingdom)
• Yelena Gorlin (Robert Bosch LLC, USA)
• Adham Hashibon (Fraunhofer Institute for Mechanics of Materials, Germany)
• De-en Jiang (University of California Reverside, USA)
• Florian Libisch (Technical University of Vienna, Austria)
• Ana Muñoz-Garcia (Napoli University, Italy)
• Silvia Nedea (Technische Universiteit Eindhoven, Netherlands)
• Alpay Pamir (University of Connecticut, USA)
• Hua Zhou (Argonne National Lab, USA)

Symposium Organizers