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      • Symposium A: Amorphous and Polycrystalline Thin-Film Silicon Science and Technology
      • Symposium B: Heterogeneous Integration Challenges of MEMS, Sensor and CMOS LSI
      • Symposium C: Interconnect Challenges for CMOS Technology -- Materials, Processes, and Reliability for Downscaling, Packaging, and 3D Stacking
      • Symposium D: Nanocontacts -- Emerging Materials and Processing for Ohmicity and Rectification
      • Symposium E: Materials and Physics of Emerging Non-Volatile Memories
      • Symposium F: Phase-Change Materials for Memory and Reconfigurable Electronics Applications
      • Symposium G: Reliability and Materials Issues of III-V and II-VI Semiconductor Optical and Electron Devices and Materials II
      • Symposium H: Silicon Carbide -- Materials, Processing, and Devices
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      • Symposium J: Organic and Hybrid Organic Electronics
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      • Symposium Y: Actinides–Basic Science, Applications, and Technology
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      • Symposium BB: Solution Synthesis of Inorganic Films and Nanostructured Materials
      • Symposium CC: Hierarchically Self-assembled Materials–From Molecule to Nano and Beyond
      • Symposium DD: De Novo Carbon Nanomaterials
      • Symposium EE: New Functional Nanocarbon Devices
      • Symposium FF: Nanodiamond Particles and Related Materials–From Basic Science to Applications
      • Symposium GG: Functional Inorganic Nanoparticle-Polymer Composites with Engineered Structures and Coupled Properties
      • Symposium HH: Nanocomposites, Nanostructures, and Heterostructures of Correlated Oxide Systems
      • Symposium II: Nanoscale Materials Modification by Photon, Ion, and Electron Beams
      • Symposium JJ: Nanoscale Thermoelectrics–Materials and Transport Phenomena
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      • Symposium RR: Molecules to Materials–Multiscale Interfacial Phenomena in Biological and Bio-inspired Materials
      • Symposium SS: Structure/Property Relationships in Biological and Biomimetic Materials at the Micro-, Nano-, and Atomic-Length Scales
      • Symposium TT: Interfaces in Materials, Biology, and Physiology
      • Symposium UU: Integration of Natural and Synthetic Biomaterials with Organic Electronics
      • Symposium VV: Nanomedicine for Molecular Imaging and Therapy
      • Symposium WW: Plasma Processing and Diagnostics for Life Sciences
      • Symposium XX: Computational Materials Design in Heterogeneous Systems
      • Symposium YY: Rare-Earth-based Materials
      • Symposium ZZ: Transforming Education in Materials Science and Engineering
      • Symposium AAA: Synthesis, Fabrication, and Assembly of Functional Particles and Capsules
      • Symposium BBB: Functional Materials and Ionic Liquids
      • Symposium CCC: Local Probing Techniques and In-Situ Measurements in Materials Science
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Symposium XX: Computational Materials Design in Heterogeneous Systems

• 2012 MRS Spring Meeting & Exhibit

• April 9 - April 13, 2012
• Moscone West Convention Center | Marriott Marquis - San Francisco, California-
• Meeting Chairs: Lara A. Estroff, Jun Liu, Kornelius Nielsch, Kazumi Wada

Computational Materials Design in Heterogeneous Systems

The increasing use of nanomaterials in technology calls for research into the fundamental principles that govern their structure and properties.  This poses a significant challenge for theory.  Predicting the physical and chemical properties of heterogeneous materials requires an under-standing of their properties on various length and time scales.  For example, the theoretical description of nanocomposite energy storage materials requires detailed quantum mechanical knowledge of elementary ion and electron transport phenomenon.  These atomistic data inform the nano-scale models to reveal the fundamental physics of charge transport on the nanoparticle level.  The nanoscale information, in turn, can be fed into macroscale models, which account for microstructure evolution in the material.  Similarly, in biological systems, a complex hierarchy of interactions determines the structure and properties of biominerals.

The aim of the symposium is to bring together scientists working in the diverse field of multiscale modeling of heterogeneous materials.  The symposium will focus on several active areas of research, where new multiscale methods play a major role.  The topics include charge transport in materials for energy conversion and storage, nucleation and growth, biomineralization, and the use of extreme scale computing in materials science.

Session topics will include:

• Charge transport through nanocomposite materials and interfaces
• Nucleation and growth
• Biomolecules at surfaces and biomineralization
• Methodological advances and supercomputing in materials modeling

Invited speakers include:

Mike Allen (Warwick Univ., United Kingdom), Jerry Bernholc (North Carolina State Univ.), Cecilia Clementi (Rice Univ.), Jerome Delhommelle (Univ. of North Dakota), Davide Donadio (Max Planck Inst., Mainz, Germany), Giulia Galli (Univ. of California, Davis), John Harding (Sheffield Univ., United Kingdom), Efthimios Kaxiras (Harvard Univ.), Uzi Landman (Georgia Inst. of Technology), Ann Mattsson (Sandia National Labs), Monica Olvera de la Cruz (Northwestern Univ.), George Schatz (Northwestern Univ.), Gustavo Scuseria (Rice Univ.), Tamar Seideman (Northwestern Univ.), David Tomanek (Michigan State Univ.), Mark Tuckerman (New York Univ.),  Arthur Voter (Los Alamos National Lab), Peter Wolynes (Rice Univ.).

Symposium Organizers

Maria Sushko
Pacific Northwest National Laboratory
MSIN K2-01
(902 Battelle Blvd.)
P. O. Box 999
Richland, WA 99352
Tel 509-371-7286, Fax 509-371-6242
maria.sushko@pnnl.gov 

David Quigley
University of Warwick
Dept. of Physics
Gibbet Hill Rd.
Coventry CV4 7AL, United Kingdom
Tel 44-24-765-74580, Fax 44-24-765-73133
d.quigley@warwick.ac.uk 

Oded Hod
Tel-Aviv University
School of Chemistry
Tel-Aviv 69978, Israel
Tel/Fax 972-3640-5850
odedhod@tau.ac.il 

Dorothy Duffy
University College London
Dept. of Physics
Gower St.
London WC1E 6BT
United Kingdom
Tel 44-20-7679-3032, Fax 44-20-7679-0595
d.duffy@ucl.ac.uk