computationalscience for energycomputational science for energycomputational science for energycomputational science for energy.pptVIP

Computational Science for Energy Wanda Andreoni Centre de Calcul Atomique et Moleculaire (CECAM) Ecole Polytechnique Federale – Lausanne Computational Science: main domains of application New powerful algorithms, better software ( hardware) are needed… to help advancement of knowledge (basic science) to design new solutions: from materials processes to device architectures to establish an intelligent management of power generation and distribution systems to monitor/control/forecast “green” operations. Outline Materials science and chemistry Solar Energy Hydrogen and Water Novel batteries Nuclear CO2 capture and sequestration Modeling and simulations : other applications The Sun  as Source of Energy The Science of Photovoltaics Class Issues Status Needs (examples) of modeling for simulations a-Si defects rich literature large-size long-time degradation CIGS/CdTe defects, doping.. Ab initio improved algorithms structure growth physical insights HPC Organic fundamental mechs model calculations new algorithms Hybrid exciton carriers and theories generation migration degradation (polymer) QD Multi Exciton Generation debate on mechanism ? Combination with experiment: crucial for model development. a-Si based solar cells Advantages mature technology m