Statewide Users Group Meeting Minutes - October 6, 2016

Wednesday, October 5th

Thursday, October 6th 

SUG Press Release

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Photos

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Keynote Addresses 

Duane Detwiler, Chief Engineer and Manager of Vehicle Structures Reliability Department, Honda R&D

"CAE for Lightweight Vehicle Development"

The automotive industry shares the goal to develop advanced vehicle structures which are light weight yet perform well for a variety of performance criteria without incurring significant penalties to manufacturing costs or efficiency.  In order to further improve the efficiency of our development process and the quality of our products Honda has increased our ability to predict performance for a given vehicle design using Computer Aided Engineering.  This presentation will highlight current CAE methods used for virtual validation of vehicle designs and consider computational challenges for future greater application of  lightweight materials and technologies.

Alexey Zayak, Assistant Professor of Physics and Astronomy, Bowling Green State University 

“Computational angle to vibrational spectroscopy of heterogeneous chemical interfaces”

Heterogeneous chemical interfaces play increasingly important role in the nano-technology. We are in a great need for better methods that could study surfaces and atomic-scale interfaces, able to reveal physical and chemical properties that vary on the scale of a few chemical bonds. Raman spectroscopy promises exciting opportunities, being able to report not only about a particular chemical species, but also about its interaction with the immediate chemical environment. It utilizes interactions of light with atomic vibrations, and provides unique “fingerprints” of any chemical species. While the conventional Raman spectroscopy cannot be used at the nano-scale due to its extremely small scattering cross section and the far-field diffraction limit of light, the Surface Enhanced Raman Spectroscopy (SERS) has emerged to overcome these weaknesses.

In this talk, I will give a brief overview of SERS and focus on the chemical aspect of this phenomenon, to demonstrate how Raman interactions can reveal local chemical interactions, visualizing the role of the interfacial electron-phonon coupling. Our computationally - intensive results obtained using Oakley demonstrate unique capabilities of the Raman scattering for studying interfacial properties, especially focusing on the aspect of the interfacial charge transfer. As a particular example, I will present Raman analysis of molecule-surface interactions tuned by external electric bias.  

Flash Talk and Poster Session Information

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Non-Chemistry Flash Talk Session Winner:
Aaron Wilson, Byrd Polar & Climate Research Center at The Ohio State University

“Pushing the Next-Generation Arctic System Reanalysis to the Human Scale”
The Ohio Supercomputer Center (OSC) has long supported the development of the Arctic System Reanalysis (ASR), led by the Polar Meteorology Group (PMG) of the Byrd Polar & Climate Research Center. ASR is a high-resolution regional assimilation of model output, observations, and satellite data across the mid- and high latitudes of the Northern Hemisphere. This dataset has proven instrumental in understanding key mesoscale processes in the Arctic including topographically-induced wind flows, representing a skillful tool for analyzing Arctic climate change. ASR was recently refined from 30 km to 15 km horizontal resolution and shown to add substantial value over contemporary reanalyses. With greater supercomputing resources made available through OSC’s Owens Cluster, it is the goal of the PMG to make ASR directly useable by Arctic decision makers by resolving the fine-scale features of Arctic weather and climate.

Chemistry Flash Talk Session Winner:

Tomas Rojas Solorzano, Physics and Astronomy, Graduate Student at Ohio University

“Strain fields and electronic structure of CrN”
Chromium nitride (CrN) has a promising future for its resistance to corrosion and hardness, and fascinating magnetic and electronic properties.  CrN presents a phase transition in which the crystal structure, magnetic ordering, and electronic properties change at a (Neel) temperature ~280K. Thin films from different labs exhibit different conductance behavior at low temperature. We performed ab initio calculations using the LSDA+U method, and estimate the interaction between the Cr-3d and N-2p orbitals, by analyzing the band structure. We also calculate effective masses and investigate the effect of strain fields in the electronic structure to understand the electronic behavior near the phase transition.

Poster Winners:

Stephanie Kim, Biophysics, Graduate Student at The Ohio State University

“Novel Binding Site of Cyclin A2 and Potential Inhibitors”
A novel binding site of cyclin A2, a protein that functions as a potential early sensor for DNA damage, has been discovered via 100 ns molecular dynamic simulations. We have confirmed that cyclin A2 opens up and allows the embedded binding pocket to interact with the environment through MD simulations. We incorporated relaxed complex scheme for receptor flexibility to identify probable binding conformations of cyclin A2, and applied structure-based computational ligand docking to find potential ligands that activate cyclin A2 to stimulate DNA repair process. We are collecting in-vitro biochemical data to confirm the functionality of the selected 40 compounds.

Sean Marguet, Chemistry and Biochemistry, Graduate Student at The Ohio State University

“Computationally Guided Resonance Raman Spectroscopy of Nickel-Substituted Rubredoxin, A Model Hydrogenase Enzyme”
In the search for sustainable energy storage and conversion, hydrogen has emerged as a leading alternative to carbon-based fuels. Towards this end, catalytic hydrogen generation and oxidation are increasingly important, yet fundamentally challenging, chemical reactions. Nature has delicately optimized this reaction through the use of metalloenzymes called hydrogenases, which utilize a multimetallic active site for the reversible interconversion of hydrogen gas, protons, and electrons. Due to the complexity of the active site and presence of multiple accessory cofactors, the mechanism of catalysis of this enzyme remains poorly understood, which thwarts efforts to develop mimics of this system for synthetic use. Nickel-substituted rubredoxin (NiRd) has been developed by our group as a functional enzyme mimic of hydrogenase, and NiRd has been shown to be capable of both electrocatalytic and solution-phase hydrogen generation with a modest overpotential. We are interested in characterizing the catalytic mechanism of hydrogen evolution by NiRd. Quantum chemical calculations using density functional theory (DFT) have been performed on an active site cluster model of NiRd in conjunction with multi-wavelength resonance Raman experiments to probe the electronic and geometric structures of the resting state. Excellent agreement between experiment and theory is observed, allowing the assignment of vibrational normal modes on the basis of both frequency and resonance Raman intensities. Differential enhancement of metal-ligand and ligand-centered vibrations are observed across distinct electronic transitions, which provides high-resolution information on the structure of the active site, the hydrogen bonding network, and the effects of the secondary coordination sphere. The oxidized NiIIIRd state has also been characterized both computationally and experimentally. This work, which develops and validates a tractable active-site cluster model of NiRd, establishes a foundation for using computationally guided resonance Raman spectroscopy in a predictive fashion.