Preliminary Program subject to change
21008 Modeling and Simulation of Fuel Cells and Organic-Semiconductor Systems
OverviewPapers are sought that model and/or simulate the properties or processing of organic semiconductor materials. Any lengthscale of computational representation is acceptable, from ab initio to continuum. Studies of the acenes, thiophenes and other organic semiconductor molecules are of interest. Papers that involve comparisons between computation and experimental approaches are particularly welcome.
Primary SponsorComputational Molecular Science and Engineering Forum (21)
Co-Sponsor(s)Electronics and Photonics (08e), Topical C: Fuel Cells and Alternative Fuel Systems (TC)

Chair

Perla B. Balbuena
Professor
Department of Chemical Engineering, Texas A&M University
College Station
College Station, TX 77843
Phone Number: 803-777-8022
Email: balbuena@tamu.edu

CoChair

Charles B. Musgrave
Assistant Professor
Stanford University
Dept. of Chemical Engineering
Stanford, CA 94305-5025
Phone Number: (650)725-9176
Email: chasm@stanford.edu
First Principles Studies of Electrochemical Rteactions at Solid Oxide Fuel Cell (Sofc) Anodes
Joydeep Mukherjee, Chemical Engineering, University of Michigan, Dept. of Chemical Engineering, 2300 Hayward Street, Ann Arbor, MI 48109-2136 and Suljo Linic, Department of Chemical Engineering, University of Michigan, 2300 Hayward, Ann Arbor, MI 48109-2125
Ionic Dynamics of Low Temperature Solid Oxide Fuel Cell Electrolytes
Chin-Hsien Cheng1, Shu Feng Lee1, Che-Wun Hong1 and Chien-Hsiung Lee2, (1)Department of Power Mechanical Engineering, National Tsing Hua University, Hsinchu, Taiwan, (2)Institute of Nuclear Energy Research, Taiwan
Computational Design of Hybrid Organic/Inorganic Molecular Systems for Electronic Applications
Feng Qi, Materials Science and Engineering, University of Michigan, 2300 Hayward St., Ann Arbor, MI 48109, Murat Durandurdu, Physics, University of Texas - El Paso, 500 W. University Avenue, El Paso, TX 79968 and John Kieffer, Department of Materials Science & Engineering, University of Michigan, 3062 H.H. Dow, Ann Arbor, MI 48104
A Combined Model to Study Conductive Properties of Polymers with Atomic Resolution
Pedro A. Derosa1, Kavitha Koraboina2 and Abdul Khaliq2, (1)Institute for Micromanufacturing/Physics Program, Louisiana Tech University, 911 Hergot Av, Ruston, LA 71270, (2)Institute for Micromanufacturing, Louisiana Tech University, 911 Hergot Av, Ruston, LA 71270
Accurate Prediction of Electron Transport across Organic-Semiconductor Junctions
Gang Zhang, Chemical Engineering, Stanford University, 380 Roth Way, Department of Chemical Engineering, Stanford, CA 94305-5025 and Charles B. Musgrave, Stanford University, Dept. of Chemical Engineering, Stanford, CA 94305-5025
Self-Assembly of Organic Semiconductor Molecules: Experiments, Molecular Modeling and Simulation
Lu Yang1, Huisheng Peng2, Yunfeng Lu2 and Hank Ashbaugh1, (1) Department of Chemical and Biomolecular Engineering, Tulane University, 6823 St. Charles Avenue, New Orleans, LA 70118, (2)Department of Chemical and Biomolecular Engineering, Tulane University, 6823 St. Charles Avenue, New Orleans, LA 70118

Computational Molecular Science and Engineering Forum