Molecular Dynamics Simulations of Proton Solvation and Transport in Polymer Electrolyte Membranes
Matthew K. Petersen, Department of Chemistry, Center for Biophysical Modeling and Simulation, University of Utah, 315 S. 1400 E., RM. 2020, Salt Lake City, UT 84112-0850 and Gregory A. Voth, Center for Biophysical Modeling and Simulation and the Department of Chemistry, University of Utah, Room 2020, 315 S 1400 E, Salt Lake City, UT 84112 |
Molecular Studies of the Structural Properties of Hydrogen Gas in Liquid Water
Dubravko Sabo1, Susan B. Rempe1, Jeffery A. Greathouse2 and Marcus G. Martin3, (1)Computational Bioscience, Sandia National Laboratories, Albuquerque, NM 87185, (2)Geochemistry, Sandia National Laboratories, Albuquerque, NM 87185, (3)Multiscale Computational Materials Methods, Sandia National Laboratories, Albuquerque, NM 87185 |
Lithium Transport in Binary and Single Ion Conductor Liquid, Gel and Polymer Electrolytes
Oleg Borodin, Materials Science and Engineering, University of Utah, 122 S. Central Campus Dr. Rm 304, Salt Lake City, UT 84112 and Grant D. Smith, Materials Science & Eng, University of Utah, 122 S. Central Campus Dr. Rm 304, Salt Lake City, UT 84112 |
Simulating the Electrochemical Double Layer Using Charge Dynamics
Dean Wheeler, Chemical Engineering, Brigham Young University, Provo, UT 00000 and Clint Guymon, Brigham Young University, Provo, UT 00000 |
Theoretical Investigations of Modified Active Site Models for Fe-Only Hydrogenases
Yuguang Ma, Chemical Engineering, Texas A&M Univ., College Station, TX 77843 and Perla B. Balbuena, Chemical Engineering, Texas A&M University, DEPARTMENT OF CHEMICAL ENGINEERING, College Station, TX 77843 |
Multi-Paradigm Simulations toward the Design of Improved Fuel Cell Catalysts and Membranes
William A. Goddard III1, Boris Merinov2, Seung Soon Jang2, Wei Qiao Deng2, Adri C. Van Duin2 and Gerald Voecks2, (1)Materials and Process Simulation Center (MSC), Beckman Institute (139-74), CIT, Pasadena, CA 91125, (2)Chemsitry, Materials and Process Simulation Center (MSC), Beckman Institute (139-74), CIT, Pasadena, CA 91125 |
A Molecular Dynamics Study of Nafion Polyelectrolyte Membrane and the Aqueous Phase Structure for Proton Transport
S. T. Cui1, Junwu Liu2, Myvizhi E. Selvan2, David J. Keffer2, Brian J. Edwards3 and William V. Steele4, (1)Chemical Engineering, University of Tennessee, Knoxville, TN 37966-2200, (2)Chemical Engineering, University of Tennessee, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6181, (3)Department of Chemical Engineering, University of Tennessee, Knoxville, TN 37996, (4)ORNL/Chemical Engineering, University of Tennessee, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6181 |
Molecular Dynamics Study on Hydrated Water-Soluble Dendrimer-Grafted Polymer Membrane for Pemfc
Seung Soon Jang, Chemsitry, California Institute of Technology, Materials and Process Simulation Center, Beckman Institute MC 139-74, Pasadena, CA 91125 and William A. Goddard III, Chemistry and Chemical Engineering Division, California Institute of Technology, Materials and Process Simulation Center, Beckman Institute MC 139-74, Pasadena, CA 91125 |
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