An NNIN/C Conference: Synergy Between Experiment and Computation in Energy – Looking to 2030.

January 11-13, 2012, Harvard University 

ONLINE REGISTRATION is open at: http://www.cns.fas.harvard.edu/users/training_events.php?eid .

Synopsis – Society’s ceaseless demand for clean, renewable energy resources, as populations grow and as poorer nations undergo increased industrialization, will remain one of the prime motivating forces of research for the foreseeable future. Much of this research relies on both experimental and computational studies, and the synergy between them. In addition, many of the current studies focus on physical effects at the nanoscale or at multiple length scales including the nanoscale.

The National Nanotechnology Infrastructure Network Computation Project (NNIN/C), as part of its continuing mission to provide frequent forums on rapidly developing areas of nanoscale computation, will hold a conference on energy research, experiment and computation. The conference will be based around the four focus topics: fuel cells, catalysis, self-assembly and organic photovoltaics.

 The conference will take place at Harvard University, Maxwell-Dworkin Hall, January 11-13, 2012, and will draw on the deep well of premiere researchers in the energy and high performance computing fields in the Boston/Cambridge metropolitan area. In the spirit of the highly successful “Synergy between Computation and Experiment in Nanoscale Science” 2006 conference, this workshop will bring together both experimentalists and computational researchers to shed light on their mutual needs and capabilities.

Fuel Cells: The performance and durability challenges for materials used in fuel cells will be addressed with a particular focused on the catalyst and ion-transporting layers.  Work on developing materials for traditional water-mediated and water-free ion transport will be discussed emphasizing the benefits of synergy between computational and experimental collaborations.

Yu Morimoto (Toyota Central R&D Labs., Inc., Electrochemistry Div.)

Mark Mathias (General Motors Research & Development)

Peter N. Pintauro (Vanderbilt University)

Thomas Zawodzinski  (UT-Knoxville and ORNL)

Sergio Granados-Focil (Clark)

Catalysis: Inorganic chemistry can have an impact on all phases of the energy landscape: catalysis, conversion, and storage. This portion of the colloquium will discuss the frontier of all three of these areas showcasing new design strategies for homogeneous and heterogeneous, molecular and solid-state catalysts. Finally, new design strategies for extended solids will be described for energy storage and novel catalytic materials.

Daniel G. Nocera (MIT)

Matthew Kanan, (Stanford)

Bart Bartlett, (Michigan)

Mircea Dinca (MIT)

Ted Betley (Harvard)

Self-organization: Self assembly, the process in which molecules self-organize in a particular morphology, can play a decisive role in many energy applications where order at a particular length scale is desired. In theis conference we will explore synergies between experiment and simulation in this area, and discuss the challenges and opportunities that remain ahead.

Bradley Olsen (MIT ChemE)

Juan Jose de Pablo (Wisconsin ChemE)

Alfredo Alexander-Katz (MIT)

Organic photovoltaics: Organic and nanoparticle/organic photovoltaic solar cells have the promise of a low manufacturing cost. At this moment, these solar cells have relatively low efficiencies. This section of the conference will concentrate on the physical mechanisms of solar energy absorption in these materials to understand them at the microscopic level and learn about possible strategies for improving their efficiency, thereby making them cost-effective. The goal is to understand and predict the effects of material morphology on the exciton, electron and hole-transport properties of the device.

Alan Aspuru-Guzik (Harvard)

Tim Kaxiras (Harvard)

Participation – Registration for the conference is free of charge, but the number of participants will be strictly limited to 100 due to seating capacity.  ONLINE REGISTRATION is open at:
http://www.cns.fas.harvard.edu/users/training_events.php?eid .
Abstracts are being accepted for consideration for both poster presentations and a small number of oral presentations. Interested researchers should send an email to Michael Stopa, NNIN/C Director, at stopa@cns.fas.harvard.edu indicating your name and organization, and, if you wish to make a presentation, the title and abstract of your proposed talk or poster (please indicate which you prefer).