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Proceedings 2012 RII LA-Sigma Symposium Proceedings 2012 RII LA-SiGMA Symposium July 23, 2012 Baton Rouge, LA Louisiana EPSCoR Sponsored by the National Science Foundation and Louisiana Board of Regents Welcome to the RII Symposium! On behalf of Louisiana EPSCoR, I would like to welcome you to the 2012 LA EPSCoR RII LA-SiGMA Symposium. This is a great opportunity for everyone to become engaged in this trend-setting research/education initiative supported under the auspices of the National Science Foundation and the Louisiana Board of Regents. The objective of the project is to build the next generation of experimentally validated formalisms, algorithms, and codes for multiscale materials simulations; implementing them on present and next- generation supercomputers; and educating the next generation of a highly skilled workforce of materials scientists and engineers. We are very proud of this project, a multidisciplinary initiative with participation by undergraduate/graduate students, post-doctoral researchers, and university research faculty from seven institutions across the State. I also welcome our distinguished participants and guests—individuals serving on our External Review Board, the Diversity Advisory Committee, EPSCoR Committee members, and university research administrators. This Symposium features presentations on LA-SiGMA’s achievements, a poster competition, and plenty of opportunities to network with your colleagues. Thank you for participating in this Symposium, and I wish you all a productive and enjoyable meeting. Michael Khonsari, Louisiana EPSCoR Project Director and Associate Commissioner for Sponsored Programs R&D, Louisiana Board of Regents The research featured in this Symposium is supported by the National Science Foundation’s Experimental Program to Stimulate Competitive Research (EPSCoR) under Grant No. EPS-1003897 and the Louisiana Board of Regents through its Board of Regents Support Fund. Louisiana Board of Regents Post Office Box 3677 Baton Rouge LA 70821-3677 225-342-4253 www.laregents.org NSF EPSCoR Research Infrastructure Improvement (RII) Award 2012 LA-SiGMA RII Symposium July 23, 2012 Marriott Hotel 5500 Hilton Avenue, Baton Rouge, Louisiana 70808 Agenda 7:00 – 8:00 Registration and Continental Breakfast 8:00 – 8:20 Welcoming Remarks, Project Update (Khonsari) Science Drivers (SD) and CyberTools and CyberInfrastructure Group (CTCI) 8:20 – 8:45 Electronic and Magnetic Materials (Bagayoko and Perdew) 8:45 – 9:10 Materials for Energy storage and Generation (Pratt and Mainardi) 9:10 – 9:35 Biomolecular Materials (Ashbaugh and Nikitopoulos) 9:35 – 10:00 Computational Tools for Multiscale Simulations (Bishop, Yun, Jarrell) 10:00 – 10:25 Break Assessment and Broader Impacts 10:25 - 10:45 Diversity and Workforce Development (Moreno and Hall) 10:45 - 11:00 External Engagement and Sustainability (Pesika and Domingue) 11:00 - 11:20 Industrial Liaison (Whittenburg and Cruthirds) Jeff Lynn (Louisiana Economic Development) 11:20 - 12:05 Presentations by invited recipients of EPSCoR awards: Carlos Montes (LA Tech) Laura Schrader (Tulane) Mark Merchant (McNeese) 12:05 – 2:30 Lunch and poster session 2:30 – 2:45 Data Management Plan (Joel Tohline and Lawrence Pratt) 2:45 – 3:00 Graduate Student Retreat (Chinedu Ekuma) 3:00 – 3:15 FIRST Training Program (Cynthia Sisson) 3:15 – 3:30 Evaluation and Assessment (Cindi Dunn) 3:30 – 3:45 Break Planning Session 3:45 – 4:45 Simultaneous sessions: ERB Deliberations DAC Deliberations LA-SiGMA members: Breakouts 4:45 – 5:00 DAC and ERB debriefing to LA-SiGMA 5:00 Concluding Remarks (Khonsari) ii Table of Contents Foreword ................................................................................................................................i Agenda ...................................................................................................................................ii LA EPSCoR ...........................................................................................................................vi A DFT Study of the Reaction of Chlorinated Phenols with Copper Oxide Clusters ............. 1 Ab Initio Molecular Dynamics Simulation of a Propylene Carbonate-filled Uncharged Nanotube Forest .....................................................................................................................5 Ab Initio Study of Iron Oxide Clusters and their Reactions with Phenol, 2-Chorophenol and 4-Chlorophenol and Force Field Development for Copper Oxide Systems ...................9 Advanced Quantum Chemistry Approach to the Ground State Spin of Iron Oxide Clusters ..................................................................................................................................13 Charge Transfer from a Carbon Nanotube Electrode to Tetramethyl Ammonium Ions Investigated by Ab Initio Molecular Dynamics Simulation ...................................................17 Dynamical Cluster Approximation – Typical Medium Theory Approach to Disordered Systems ..................................................................................................................................21 Effect of Dopants in Dehydrogenation of NaMgH3 Core-Shell Nanoclusters ......................25 Efficient Hydrogen Saturation and Transfer Rate Simulation in Metallic Rods ...................29 Electrical Transport in a Magnetic Semiconductor Nanowire ...............................................33 Electronic and Conductive Properties of Polythiophene Containing Cobaltabisdicarbollide Structures ..........................................................................................37 Everything You Always Wanted to Know about the van der Waals Interaction (But Were Afraid to Ask) ........................................................................................................................41 Exact Diagonalization of Disordered Anderson Model .........................................................45 Ferromagnetism in CuFeSb: Evidence of Competing Magnetic Interactions in Fe-based Superconductors .....................................................................................................................49 Geometric Analysis of DNA in Molecular Dynamics Simulation of Nucleosomes .............53 GPGPU Performance Modeling ............................................................................................57 GPU Accelerated Hirsch-Fye Quantum Monte Carlo ...........................................................61 iii Hybrid MD-continuum Simulation Methodology with Capability of Handling Two-Phase Flows with Application in Biomolecular Systems.................................................................65 Impedance Characterization of YSZ based NOx Sensor .......................................................69 Investigations of RuO2 and SnO2 Nanoclusters as Potential Lithium Ion Battery Electrode Materials ................................................................................................................................73 Molecular Dynamics Simulation and Visualization of Thermal Barrier Coatings ................77 Molecular Dynamics Simulation Study of the Effect of Electric Field on DNA Mononucleotides Dynamics in Nanoslits ..............................................................................81 Molecular Dynamics Simulations of the Interaction of a PLGA Nanoparticle with a Lipid Bilayer ....................................................................................................................................85 Molecular Transport in Nanotubes ........................................................................................89 Multi-Spin Coding Parallel Tempering Monte Carlo Simulation of Ising Spin Glass with CUDA ....................................................................................................................................93 Nanoparticle Uptake by Tumor Tissue through its Capillary Pores ......................................97 Nucleosome binding in highly occupied sequences ..............................................................101 Numerical Simulation of Hydrogen Absorption/Desorption in Metal-Hydride Reactors .....105 Optimization of Electroless Deposition of CoNiFeB Thin Films for Application in Magnetic Recording Media....................................................................................................109 Preparation and Characterization of Amphiphilic, Biocompatible Cyclic Block Copolymers ............................................................................................................................113 Self-consistent Calculations of Electronic Properties of Systems with Energy or Band Gaps .......................................................................................................................................117 Simulation of Propylene Carbonate Solutions for Electrochemical Double-layer Capacitors ..............................................................................................................................121 Statistical Mechanics of a Hard Rod in the Hard Sphere Fluid .............................................125 Structural Analysis of Bosch Heated Exhaust Gas Oxygen Sensors after Voltage Treatments..............................................................................................................................129 Study of the Hydrogen Storage Capability of KMgH3 ..........................................................133 Study of the Spin State of Localized Mn in (GaMn)As and (GaMn)N .................................137
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