Tuesday, November 14, 2006: 12:30 PM-3:00 PM
Yerba Buena Ballroom 5 (Marriott San Francisco)
#242 - Modeling of Inorganic Materials Synthesis and Properties (08D01)
This session features papers reporting modeling and simulation of inorganic materials at any level of detail from quantum to continuum. Of special interest will be papers that provide some insight into the relationships among synthesis conditions, materials structure (dimensions, shape, crystallinity, etc.), and materials properties. Examples of the types of materials that would be of interest include nanoparticles, nanowires, thin films, self-assembled structures, and nanoporous materials such as gels and zeolites.
Chair:Stephen E. Rankin
CoChair:David Scholl
12:30 PMModeling the Synthesis of Periodic Mesoporous Silicas
Claudia Prosenjak, Alessandro Patti, Flor R. Siperstein, Nigel A. Seaton
12:50 PMAtomistic Simulation of the Formation of Nanoporous Silica Films Via Chemical Vapor Deposition
Thomas C. McDermott, M. Kozachok, J. M. D. Macelroy
1:10 PMModeling the Formation of Geopolymers
John L. Provis, Peter Duxson, Grant C. Lukey, Jannie S. J. van Deventer
1:30 PMGrowth, Structure, and Fractal Scaling in Silica Gels Produced by Polymerization of Aqueous Silicic Acid
Sudin Bhattacharya, John Kieffer
1:50 PMMolecular Dynamics Simulation Study on the Morphological Control of Alpha-Al2O3 Nanoparticles
Chunli Li, Phillip Choi
2:10 PMStrain Energy Minimum and Vibrational Properties of Single-Walled Aluminosilicate Nanotubes
Suchitra Konduri, Sanjoy Mukherjee, Sankar Nair
2:30 PMMultiscale Modeling of Relaxor Ferroelectrics
Aravind R. Asthagiri

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