Poly and Polymer Electrolytes for Energy Conversion: Ab Initio, Molecular, and Continuum Models

23 - 27 August 2010

Venue: Lorentz Center@Oort

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Effecient energy conversion often requires the fabrication of complex polymer/nanoparticle/solventĀ  mixtures with interpercolating network structures on the nanometer length scale. Such applications include polymer electrolyte membrane (PEM) fuel cells, bulk heterojunction (BHJ) or dye-sensitized (Graetzel) solar cells, supercapacitors, and separators for lithium ion batteries. These applications demand charge separators and high surface area catalyst layers whose robust network structures segregate and selectively transport ions and other charged entities while inhibiting back reactions and parasitic recombinations. Many of the components of these devices are created in a casting process, relying upon phase separation to obtain the desired morphologies. Control of the nanomorphology obtained from the casting process, by modifying the choice of polymers, the dispersion of functional groups, the variation in solvent polarity and volatility, and the application of external fields, is often an art.

The goal of this workshop is to bring together the diverse international community of

computational material scientists, computational chemists, and applied and computational

mathematicians to address the fundamental thermodynamics which drives the structurefunction

relationships in existing and novel nanostructured materials.

The workshop will focus on expanding the links between ab-initio, molecular, and continuum approaches to the modeling of these intrinsically multi-scale devices, with a primary goal of the incorporation of charged groups and electrostatic fields within the SCFT and RG derivations of macroscopic phase-field equations. This includes the roles of the critical dielectric effects of the solvent on Debye screening, the formation of charged multilayers, the role of solvent quality, and the disassociation of functional groups. A systematic upscaling these effects to continuum models will afford a major extension in predictive power, yielding computational methods which can provide guidance to the casting process of novel charged polymer mixtures.


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