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