| 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. |
Modeling the Synthesis of Periodic Mesoporous Silicas
Claudia Prosenjak1, Alessandro Patti2, Flor R. Siperstein3 and Nigel A. Seaton1, (1)Institute for Materials and Processes, University of Edinburgh, Kenneth Denbigh Building, The King's Buildings, Mayfield Road, Edinburgh, United Kingdom, (2)Departament d'Enginyeria Química, Universitat Rovira i Virgili, Av dels Paisos Catalans, 26, Tarragona, 43007, Spain, (3)Departament d'Enginyeria Química, Universitat Rovira i Virgili, Av dels Paisos Catalans, 26, Tarragona, Spain |
Atomistic Simulation of the Formation of Nanoporous Silica Films Via Chemical Vapor Deposition
Thomas C. McDermott, M. Kozachok and J. M. D. Macelroy, School of Chemical and Bioprocess Engineering, University College Dublin, UCD Engineering and Materials Science Centre, Belfield, D4, Dublin, Ireland |
Modeling the Formation of Geopolymers
John L. Provis, Peter Duxson, Grant C. Lukey and Jannie S. J. van Deventer, Department of Chemical and Biomolecular Engineering, University of Melbourne, Parkville, Australia |
Growth, Structure, and Fractal Scaling in Silica Gels Produced by Polymerization of Aqueous Silicic Acid
Sudin Bhattacharya, University of Michigan, 2158 H H Dow, 2300 Hayward Street, Ann Arbor, MI 48109 and John Kieffer, Department of Materials Science & Engineering, University of Michigan, 3062 H.H. Dow, Ann Arbor, MI 48104 |
Molecular Dynamics Simulation Study on the Morphological Control of Alpha-Al2O3 Nanoparticles
Chunli Li and Phillip Choi, Chemical & Materials Engineering, University of Alberta, Edmonton, AB T6G 2G6, Canada |
Strain Energy Minimum and Vibrational Properties of Single-Walled Aluminosilicate Nanotubes
Suchitra Konduri, School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, 311 Ferst Drive NW, Atlanta, GA 30332-0100, Sanjoy Mukherjee, Chemical and Biomolecular Engineering, Georgia Institute of Technology, 311 Ferst Dr. NW, Atlanta, GA 30332 and Sankar Nair, School of Chemical & Biomolecular Engineering, Georgia Institute of Technology, 311 Ferst Dr. NW, Atlanta, GA 30332-0100 |
Multiscale Modeling of Relaxor Ferroelectrics
Aravind R. Asthagiri, Chemical Engineering, University of Florida, 427 ChE Bldg, PO Box 116005, Gainesville, FL 32611 |
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