Monday, November 13, 2006: 12:30 PM-3:00 PM
Franciscan C (Hilton San Francisco)
#86 - Multiscale Modeling of Nanoparticle Systems (03002)
Nanoparticle Systems are becoming increasingly important to practical applications in pharmaceuticals and medical diagnostics, advanced materials, and microelectronics. However, as the focus of interest gradually shifts from fundamental science to industrial applications, there is a growing need to understand how the presence of nanoparticles affects both the functionality of the finished products and the requirements of the manufacturing processes. Moreover, an important component of developing nanoparticle systems at the manufacturing scale is to address environmental health and safety issues that could become especially challenging for hard-to-detect nanoscopic materials. Clearly, addressing these issues in a rigorous manner requires methodologies that facilitate information transfer across physical scales. In this session we encourage papers that utilize multiscale methods in order to achieve a fundamental understanding of nanoparticle formation mechanisms and applications to the environment, biomedical problems and industrial manufacturing. Specifically we welcome papers that address: (i) fundamental mechanisms of nanoparticle formation (ii) nanoparticle systems functionality and optimization of the performance of products, (iii) design of optimized and controllable manufacturing processes and (iv) multiscale methods to predict the ultimate fate of nanoscale materials in the body and in the environment.
Chair:M. Silvina Tomassone
CoChair:Yee Chiew
12:30 PMStudy of Water Adsorption on Nanoparticle Surface and Phase Transformation during Nanoparticle Sintering Via Molecular Dynamics Simulations of Tio2 Nanoparticles
Vishal N. Koparde, Peter T. Cummings
12:51 PMMolecular Dynamics Simulation of Nanoparticle Self-Assembly at a Liquid-Liquid Interface
Mingxiang Luo, Oleg A. Mazyar, Qing Zhu, Mark W. Vaughn, William L. Hase, Lenore L. Dai
1:12 PMMolecular Dynamics Simulation of Nano-Scale Lubricant Films in Humidity
Haigang Chen, Qian Guo, Myung S. Jhon
1:33 PMMolecular Dynamics Modelling of Nanodroplet Spraying on Liquid Substrates
Dan Lussier, Yiannis Ventikos, Nikolaos Kakalis
1:54 PMCollection Efficiency of Nanosize Particles in an Electrostatic Precipitator
Panagiotis D. Christofides, Mingheng Li
2:15 PMModeling Aqueous Environments in Pre-Nucleation Silicate Species
Charles L. Schaffer, Kendall T. Thomson
2:36 PMSlip Flow in Nanofluidics: Slip Length Vs. Contact Angle on Hydrophobic Surfaces from Nonequilibrium Molecular Dynamics
Lloyd L. Lee, Roman S. Voronov, Dimitrios V. Papavassiliou

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