MSC 2007 Program

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

Friday April 6, 2007

Talk # Time Duration Speaker Title
Registration 08:00 20 Shirley Wu, Yvonne Goddard, Trish Callaghan - BI Patio or NE porch, Coffee
Session: Catalysis and Fuel Cells
Chairs: Andres Jaramillo-Botero and Mario Blanco
  08:20 10 Emily Abbott Introduction to Caltech Corporate Associates (co-sponsor of MSC2007)
G1 08:30 25 Jonas Oxgaard Overview of Catalysis Research at the MSC
G2 08:55 15 Jason Gonzales Paradigms for Metal-Carbon Functionalization
G3 09:10 15 Robert Nielsen Assessing Potential Energy Surfaces for M-CH3 Functionalization
G4 09:25 15 Zhitao Xu The influence of ionic liquid solutions on the C-H activation in CH4 catalyzed by PtCl2
G5 09:40 15 John Keith Unraveling the Wacker Process Mechanism
G6 09:55 3 John Keith Computational Determination of the Inner-Sphere Enantioselective Tsuji-Allylation Reaction
G7 09:58 3 Jason Keith Pd mediated activation of molecular oxygen
G8 10:01 15 Julius Su Origin of reactivity in the hypervalent reagent o-iodoxybenzoic acid
Break 10:16 20   BI Patio
H1 10:36 25 Boris Merinov Overview of Fuel Cell Research in Materials and Process Simulation Center
H2 11:01 15 Yao Sha Oxygen Reduction Reactions on Non-Platinum Fuel Cell Cathodes
H3 11:16 15 Ted Yu Oxygen Reduction Reaction on Pt Alloy Fuel Cell Cathodes
H4 11:31 15 Seung Soon Jang Acid Functionalized Zeolite (AFZ) for Proton Exchange Membranes Fuel Cell
H5 11:46 15 Sang Soo Han Hydrogen Storage in Metal Organic Frameworks
H6 12:01 3 Mario Blanco Quantum Mechanical Modeling of Dual-Ion Intercalating Batteries
C5 12:04 3 Daniel Fisher Quantum Monte Carlo study of nitromethane
Lunch 12:07 98 Poster Preview BI Patio
Session: Nano and Surface
Chairs: Jonas Oxgaard and Mamadou Diallo
I1 13:45 15 Yuki Matsuda Electronic Properties of Carbon Nanotubes and Si Nanowires from Ab-initio Calculation
I2 14:00 3 Yuki Matsuda Improving Electrical Conductivity at the Nanotube-Cu Electrodes Interface using Molecular Anchors
I3 14:03 3 Sinchul Yeom Studies of Ruthenium as a catalyst for Carbon Nanotube (CNT) growth
I4 14:06 3 Si-Ping Han Raman radial breathing modes of double wall carbon nanotubes
I5 14:09 3 Robert Nielsen Modeling thermoelectrics (Bi2Te3 and Si nanowires)
I6 14:12 15 Jamil Tahir-Kheli Phonon Drag Thermopower in Si-nanowires
I7 14:27 3 Hyungjun Kim Free Energy Barrier of Molecular Switches for Flash Memory Devices
I8 14:30 3 Hyungjun Kim Negative Differential Resistance at SAM of Oligo (Phenylene Ethynylene) On Au (111) Surface
I9 14:33 15 Si-Ping Han Self assembly of carbon nanotube devices using self assembled DNA scaffolds
I11 14:48 15 Julius Su Simulation of large-scale excited electron dynamics using the electron force field (eFF)
I12 15:03 15 Jamil Tahir-Kheli Chiral Plaquette Polarons a new paradigm for Cuprate Superconductivity
I13 15:18 15 Youyong Li Encapsulation of Guests in PEGylated Dendrimers in Water
A21 15:33 15 Tod Pascal Mechanism of DNA repair by MUG: A QM/MD study
A22 15:48 3 Tod Pascal Folding dynamics of a DNA three-way junction from first principles simulations
Break 15:51 20   BI Patio
J1 16:11 25 Adri van Duin Overview of ReaxFFreactive force field developments and applications
J2 16:36 15 Kimberly Chenoweth ReaxFF for Hydrocarbon Oxidation
J3 16:51 3 Mu-Jeng Cheng Propane Oxidative Dehydrogenation on V4O10 and reoxidation
J4 16:54 15 Sanja Pudar Mechanism of selective ammoxidation of propene over Bismuth Molybdates
J5 17:09 15 Jonathan Mueller Hydrocarbon reactions on Nickel 111