Thursday March 17, 2005
Abstract # Time Duration Speaker Title
Registration 8:00   Jenny Du, Yvonne Goddard BI Patio, Coffee
Session A: Fuel Cell Technologies and Nanotechnology  
Chairs: Jonas Oxgaard, N. Vaidehi  
A1 8:50 10 Wold, Barbara Overview of BI
A2 9:00 20 Goddard, Bill Overview of recent progress at the MSC
A3 9:20 20 Merinov, Boris Overview of Fuel Cell Research at the MSC
A4 9:40 20 Jang, Seung Soon Interface between Polymer Electrolyte and Electrode in PEM Fuel Cells
A5 10:00 12 Molinero, Vale Fluorinated Imidazoles as proton carriers for water-free fuel cell membranes
A6 10:12 30 Jacob, Timo Pt nanostructuring, E-Field effects, and Realistic descriptions of the PEM-FC electrodes
A7   Poster Jang, Yun Hee QM studies of the rotaxane nanoswitch and of the RuPt anode catalys
A8   Poster Zhang, Xin Modified zeolites for fuel cell membrane applications
A9   Poster Liu, B ReaxFF simulations on building and oxidizing carbon deposits on Ni-surfaces
A10   Poster Ho, Justin Ab Initio Characterization of Surface Stability in BaZrO3
A11   Poster Cowan, Lisa Reactive Force Field for Solid Acid Proton Conductors
A12 10:42 12 Cheung, Sam Mg nanoparticles for H2 storage
Break 10:54 20    
A13 11:14 30 Deng, Weiqiao Computation-aided design of molecular and nano-electronics systems
A14 11:44 12 Solares, Santiago Mechanisms of Probe-Sample Multistability in AFM Tapping-Mode Imaging
A15 11:56 12 Matsuda, Yuki Structural and Transport Properties of Si Nanowires and Carbon Nanotubes
A16 12:08 12 Zhang, Qing MD simulations of sliding friction on Diamond surfaces
A17 12:20 12 Blanco, Mario JPL-Caltech project for electronic noses on space flights
Lunch 12:32 48 Poster preview BI Patio
Session B: Multi-paradigm Modeling and simulation  
Chairs: Mamadou Diallo, Mario Blanco    
B1 1:20 30 Buehler, Markus The computational materials design facility (CMDF):The framework for multi-scale multi-paradigm modeling
B2   Poster Dodson, Jef Development the MSC-OpenBabel central data structure for the CMDF
B3 1:50 20 van Duin, Adri Reactive force fields applied to catalysis and energetic materials
B4 2:10 12 Chenoweth, Kim ReaxFF Simulations on the Thermal Decomposition of Polydimethylsiloxane
B5 2:22 12 Han, Si-Ping Reaction Mechanisms for initiation of nitromethane
B6   Poster Nakano, Aiichiro Parallel ReaxFF, applications with 1 million atoms CANCELED
B7 2:34 20 Zybin, Sergey Atomistic simulations of energetic materials and propellants
B8 2:54 12 Zhang, Luzheng Impact sensitivity of RDX and HMX from ReaxFF MD simulations
B9 3:06 20 von Allmen, Paul Predicting thermoelectric properties from first principles
Break 3:26 20    
B10 3:46 20 Zhang, Qingsong The FE-AFE model of ferroelectrics and simulations of large scale systems
B11 4:06 12 Su, Haibin simulations of nanotube and fullerene devices
B12   Poster Cagin, Tahir Simulations of thermal conductivity
B13   Poster Hatem Helal CMDF simulations of Low Energy Electron Enhanced Etching
B14 4:18 12 Zhang, Guoyun Glass forming ability in Al-Ni binary systems from MD simulations
B15   Poster Akber, Sofia Simulating iron at the pressures and temperatures of the Earth's core
B16 4:30 12 Tong, Candy Thermodynamics of Heterogeneous Reactions on Atmospheric Aerosols using QM
B17 4:42 12 Xu, Peng Adam-Gibbs and energy landscape thermodynamics of Liquid Metals
B18 4:54 12 Kam, Victor Screaming sidechains in proteins
B19   Poster Willick, Darryl The hardware-software-network capabilities of the MSC
  5:06 48 Poster Advertisements (24)  
  5:54 41 Poster Viewing+Refreshments  
Dinner 6:45     Athenaeum (Hall of Associates)
Speaker 8:15   Pat Gillis, Systine Damage-free dry etching with Electrons: Keeping Industry on Moore's Curve