The TCN - SBE&S Series
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Event 10: Transport in Polymeric Membranes: Modern Trends in Simulation Methods and Experimental Techniques
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The purpose of the workshop was to review computational methods developed
to investigate transport processes of neutral and charged particles within polymeric membranes,
and to foresee new effective simulation strategies for a better understanding of how to construct
new polymeric membranes with controlled transport properties. Experimental approach to investigate
transport properties in polymeric membranes has been reviewed, too.
The following topics were the major subjects of the Conference: classical molecular dynamic simulations; hybrid methods able to include quantum effects and alternative descriptions of Grotthus-type proton transfer mechanism; mesoscopic simulation methods; Monte Carlo methods for porous materials; experimental approaches to characterize structural and transport properties.
Program and timetable
Sunday 15 October
15.00-21.00
Monday 16 October
9.00-9.15 Opening Conference
9.15-10.00 A. Kornyshev, Imperial College London, UK. How to make the proton run? Understanding the bottlenecks for proton transport
10.00-11.45 G. Alberti, University Perugia, Italy Correlations between water-uptake, memory, mechanical properties, conductivity and conductivity instability for Nafion and Nafion composite membranes
10.30-10.45 Coffee Break
11.00-11.45 S. Roy, Technische Universität Darmstadt, Germany. Fuel Cell Polymer Membrane: Atomistic and Mesoscale Simulations
11.45-12.30 A. Neimark, Rutgers State University, NJ, USA. Mesocopic Canonical Ensemble as an Efficient MC
12.30-14.00 Lunch
14.00-14.45 E. Spohr, Forschungszentrum Juelich, Germany. MD Simulation of Proton Transport in Model Polymer Electrolyte Membranes
14.45-15.30 J. Elliot, University of Cambridge, UK. Molecular Modelling of the Short-Side-Chain Perfluorosulfonic Acid Membrane
15.30-15.45 Coffee Break
15.45-16.30 O. Diat, CEA-Grenobel, France Multiscale approach of water trnsport in proton exchange membrane
16.30-17.15 B. D'Aguanno, CRS4, Italy. MD Analysis of Structure and Transport in Nafion Channels
17.15-18.00 D.W.M. Hofmann, CRS4, Italy. Simulation of composite Nafion fuel cell membranes
Tuesday 17 October
9.15-10.00 B. Scrosati, University La Sapienza, Rome, Italy. New, ionic-liquid-based, proton membranes
10.00-10.45 M. Casciola University of Perugia, Italy. On the decay of Nafion proton conductivity at high temperature and relative humidity
10.45-11.00 Coffee Break
11.00-11.45 V. Di Noto, Rocco Gliubizzi, Enrico Negro and Giuseppe Pace, University Padova, Italy Effect of SiO2 on relaxation phenomena and mechanism of ion conductivity of [NafionTM117/(SiO2)x] composite membranes
11.45-12.30 A. Khokhlov, Lomonosov State University, Moscow, Russia. Computer Modeling of Structure and Transport Properties in Polymer Membranes
12.45-14.00 Lunch
14.00-14.45 R. Datta, Worchester Polytechnic Institute, MA, USA. Curious Thermodynamic and Transport Properties of Nafion
14.45-15.30 L. Pisani, CRS4, Italy. A simple analytical model for the conductivity of sulfonated membranes
15.30-15.45 Coffee Break
15.45-16.30 M. Meunier, Accelrys, Cambridge, UK. Solubility of small gas molecules in amorphous polymers estimated by simulations
16.30-17.15 M. Valle, Swiss National Supercomputing Centre, Switzerland Beyond Ball-and-Stick. In search of the perfect visualization tool for Chemistry
17.15-17.30 Closing Remarks
Wednesday 18 October
9.15-12.45 NUME meeting
Accomodation
Presently we are looking for hotels. Seen, that October is out of high season, there will be no problems for near-term booking.
Arrival
You might arrive most simple by airplan at the airport Elmas-Cagliari ( flight schedule ).From there you can take bus to Cagliari. A map you can find here
Sponsors
The conference is supported by the European Community
and is part of the Marie Curie Actions 
.
- Fellowships
- 27 fellowships are offered to young scientists and PhD students to attend the event. The support will be up to 330 EURO for travel and 300 EURO for living expenses. For application please write to the contact e-mail. To make it easier if you can participate with Community funding please check the eligibility criteria here. Application Form is available here.
- When
-
2006-10-15 16:30
to
2006-10-18 14:00
- Deadlines
- Candidates for a fellowship must apply before September 20, 2006. A first list of accepted candidates has been announced on September 20, 2006.
- Where
- CRS4, Pula, Italy
- Contact
- Bruno D’Aguanno
- Contact Email
- bruno@crs4.it
- Contact Phone
- +39.070.9250.250
