Joost VandeVondele: Catalogue data in Spring Semester 2015 |
Name | Dr. Joost VandeVondele |
Field | Nanoscale Simulations |
Address | CSCS ETH Zürich, OAT V 29 Andreasstrasse 5 8092 Zürich SWITZERLAND |
Telephone | +41 44 633 33 58 |
joost.vandevondele@cscs.ch | |
Department | Materials |
Relationship | Assistant Professor |
Number | Title | ECTS | Hours | Lecturers | |
---|---|---|---|---|---|
327-2220-00L | Materials for Energy and Environmental Sustainability | 2 credits | 2V | J. VandeVondele, W. Hoffelner, J. Rupp | |
Abstract | Materials for energy and environmental sustainability shows how materials play a critical role in the world's energy demands. The fundamental physics, chemistry and materials science leading e.g. to efficient batteries, fuel cells, solar cells or safe storage of nuclear waste are studied. Materials flows, availability and recycling are assessed for current and emerging technologies. | ||||
Objective | - Understanding of worldwide energy use, current energy use patterns, and challenges posed by renewable energy. - Economics of material flows, materials availability and life-cycle management - Electrochemical concepts, redox and defect chemistry, mass transport in devices and their interfaces - Principles of photovoltaic conversion, types of photovoltaic devices, approaches for natural and artificial photosynthesis - Materials modeling from DFT to multiscale. - Nuclear energy generation, radiation induced materials evolution and damage, resistance to extreme temperature and chemical environments, waste management and disposal, material demands for fusion. | ||||
Content | Intro: The global energy landscape, climate change and sustainability (renewables), economics, material flows, stationary vs mobile and transportation Nonrenewables: energy sources (petroleum, coal, gas, gas hydrates) and energy use in industry Electrochemical: generation (fuel cell systems and materials), storage (batteries), including defect chemistry Efficiency: Energy efficiency, materials availability, recycling and life-cycle assessment Solar: photovoltaics (PV), solar thermal (CSP), direct fuel (photosynthesis), wind and water Modeling: Atomistic Modeling of energy materials Nuclear: materials for Fission and Fusion | ||||
Literature | Fundamentals of Materials for Energy and Environmental Sustainability, Edited by David S. Ginley and David Cahen, Cambridge University Press. | ||||
327-5102-00L | Molecular and Materials Modelling | 4 credits | 2V + 2U | J. VandeVondele, D. Passerone | |
Abstract | "Molecular and Materials Modelling" introduces the basic techniques to interpret experiments with contemporary atomistic simulation. These techniques include force fields or density functional theory (DFT) based molecular dynamics and Monte Carlo. Structural and electronic properties, thermodynamic and kinetic quantities, and various spectroscopies will be simulated for nanoscale systems. | ||||
Objective | The ability to select a suitable atomistic approach to model a nanoscale system, and to employ a simulation package to compute quantities providing a theoretically sound explanation of a given experiment. This includes knowledge of empirical force fields and insight in electronic structure theory, in particular density functional theory (DFT). Understanding the advantages of Monte Carlo and molecular dynamics (MD), and how these simulation methods can be used to compute various static and dynamic material properties. Basic understanding on how to simulate different spectroscopies (IR, STM, X-ray, UV/VIS). Performing a basic computational experiment: interpreting the experimental input, choosing theory level and model approximations, performing the calculations, collecting and representing the results, discussing the comparison to the experiment. | ||||
Lecture notes | A script will be made available. | ||||
Literature | D. Frenkel and B. Smit, Understanding Molecular Simulations, Academic Press, 2002. M. P. Allen and D.J. Tildesley, Computer Simulations of Liquids, Oxford University Press 1990. Andrew R. Leach, Molecular Modelling, principles and applications, Pearson, 2001 | ||||
402-0890-00L | Seminars of the Platform for Advanced Scientific Computing (PASC) | 0 credits | 2S | H. J. Herrmann, T. C. Schulthess, N. Spaldin, M. Troyer, J. VandeVondele | |
Abstract | Seminars by invited speakers in the area of advanced scientific computing. | ||||
Objective | Discussion of state of the art techniques and methodologies in scientific computing. | ||||
Content | This course consists in a series of seminars by invited speakers on subjects of interest for the ``Platform for Advanced Scientific Computing''. | ||||
Lecture notes | There is no script. | ||||
Literature | Literature will be provided by the speakers in their respective presentations. | ||||
Prerequisites / Notice | Participants should have experience on advanced scientific computing. |