MSC 2008 Program

Materials and Process Simulation Center (MSC)
All talks in BI Auditorium unless indicated otherwise

Friday April 4, 2008

Talk # Time Duration Speaker Title
Registration 08:00 20 Shirley Wu - BI Patio or NE porch, Coffee
Session: Catalysis and Fuel Cells
Chairs: Andres Jaramillo-Botero and Mario Blanco
F01 08:45 20 Oxgaard, Jonas Overview of Catalysis Research at the MSC
F02 09:05 30 Nielsen, Smith Progress in Organometallic Catalysts for Functionalization of CH4
F03 09:35 15 Ess, Daniel Description of CH activation processes
F04 09:50 15 Ahlquist, Marten Platinum Catalyzed C-H Activation in Strong Acid
F05 10:05 15 Gonzales, Jason Novel Paradigms for Functionalization of the Re-CH3 bond
F06 10:20 15 Benitez, Diego Selectivity on Ruthenium Catalyzed Olefin Metathesis
F07 10:35 15 Theofanis, Patrick Understanding Beta-Hydride Eliminations from Heteroatom Functional Groups
F08 10:50 3 Keith, Jason Pd-Mediated Activation of Molecular Oxygen: Pd(0) vs. Direct Insertion
F09 10:53 3 Cheng, Mu-Jeng Density Functional Theory Study of Vanadyl Pyrophosphate
F10 10:56 15 Mueller, Jonathan Nickel Particles as Catalysts in Hydrocarbon Chemistry
Break 11:11 20   BI Patio
Session: Envir & Materials
G1 11:31 25 Diallo, Mamadou Overview of the MSC Program on the Cellular Uptake and Toxicity of Dendrimers
G2 11:56 3 Shah, Tapan Recovery of Perchlorate from Aqueous Solutions by Dendrimer Enhanced Crossflow Filtration
G3 11:59 3 Giri, Jyotsnendu Experimental studies of dendrimers applied to environmental problems
G4 12:02 15 Bryantsev, Slava Predicted Structures and Binding of Ligands to UO2+
G5 12:17 3 Bryantsev, Slava Method for accurate estimation of solvation free energies of ions
Lunch 12:20 60 Poster Viewing BI Patio
Session: Nano and Surface
Chairs: Jonas Oxgaard and Adri van Duin
G6 13:20 25 Tang, Yongchun Overview of activities in the Power, Energy, Environmental Center (PEER)
H1 13:45 25 Merinov, Boris Overview of Fuel Cell and Battery Research in the MSC
H2 14:10 15 Yao, Sha Non-Pt Metal Catalysts for Oxygen Reduction Reaction
H3 14:25 15 Yu, Ted Oxygen Reduction Reaction on Pt Alloy Fuel Cell Cathodes
H4 14:40 15 Han, Sang Soo Structural Models of CFx for Cathode of Battery and Reduction of Ethylene Carbonate for Formation of Solid-Electrolyte Interface: DFT vs. ReaxFF
H5 14:55 3 Yu, Ted Barriers for F migration in CFx
H6 14:58 15 Han, Sang Soo Hydrogen Storage in Metal Organic Frameworks and Covalent Organic Frameworks
H7 15:13 3 Mendoza-Cortes, Jose Ab-Initio Based Grand Canonical Monte-Carlo simulations of CH4 Uptake in Covalent Organic Frameworks (COF)
Break 15:16 20   BI Patio
I1 15:36 15 Han, Si-Ping DNA Origami Nanoscaffold Directed Self-Assembly of Carbon Nanotube Devices
I2 15:51 15 Tahir-Kheli, Jamil Phonon Drag Thermopower in Si nanowires
I3 16:06 15 Matsuda, Yuki Improving Contact Resistance at the Nanotube-Cu Electrode Interface Using Molecular Anchors
I4 16:21 3 Kim, Hyungjun Estimation of Free Energy Barrier of Bistable (2)Rotaxane Toward Molecular Electronic Devices
I5 16:24 15 Kim, Hyungjun Negative Differential Resistance at SAM of Oligo (Phenylene Ethynylene) On Au (111) Surface
I6 16:39 15 Blanco, Mario Hybrid Bio-mimetic Silicon Nanowire Sensors: from the eNose to the Nanose
I7 16:54 3 Blanco, Mario Imido and bi-phenyl selectivity and binding energetics of Molecular Tweezers
I8 16:57 3 Zhang, Guoping First-principles simulation of the interaction between adamantane and an atomic force microscope tip