IV-1 – Modelling and simulation of ion-conducting materials



Organizers: Stephen Paddison (University of Tennessee, Knoxville).

Relating atomistic structure, molecular architecture, and materials properties is an important and central goal in both hard and soft materials science. This endeavor includes correlating standard properties of the bulk materials and surface and interface aspects and also the relationship between structure and function in nano-dimensioned objects and molecular assemblies. Computer based modeling and simulation plays an important role in understanding materials properties on the diverse length and corresponding time scales, i.e. ranging from electronic (subatomic) to macroscopic. Multiscale modeling seeks to either simultaneously or sequentially model the different length scales (i.e., from Å to mm) efficiently and seamlessly.

This symposium will provide a forum to present recent progress in both the application and development of various modeling and simulation techniques to elucidate how local molecular, nanoscale, and larger mesoscale aspects determine the nature and energetics of ion transfer and transport in various materials. Specifically research into materials including: (a) ion containing polymers; (b) metal oxides; (c) composite materials; and (d) mixed conductors. Contributions on the effects of: density and distribution of fixed and/or mobile ions, confinement, and interfaces on conductivity are also sought. Applications will include electrolytes and electrodes for energy conversion and storage.


Abstracts are solicited in, but not necessarily limited to, the following areas:

In this Symposium are also welcome those contributions which cover the topics beyond the above-described areas. This is done to provide the audience with a comprehensive description of Solid State Ionics. If your contribution is difficult to host within the above areas, please do not hesitate to contact directly the Conference Chairmen at ssi21@dii.unipd.it for advice.


List of Invited Speakers