Attendees at the semi-annual Statewide Users Group were immersed in a melting pot of eye-opening scientific research projects Thursday at the Ohio Supercomputer Center.
Research on topics such as virtual welding simulation, evolutionary modeling and water absorption – just to name a few – were on full display during the Flash Talk and Poster competitions of the SUG meeting.
SUG is a volunteer group comprised of the scientists and engineers who provide OSC’s executive director with program and policy advice and direction “to ensure a productive environment for research.” SUG was instituted in 1986, a year prior to the creation of OSC, to advise administrators and policy makers on their planning and acquisition activities for the Center.
“This is the third one we’ve had of this format,” said Brian Guilfoos, HPC client services manager at OSC. “This format has reinvigorated SUG and the next challenge for us is to continue that growth.
“I’m very happy with the turnout we’ve had and the exceptional number of people from around the state of Ohio coming out to show what they’re doing the services we provide.”
This meeting featured two Flash Talk sessions prior to the Poster session. A break between the Flash Talk sessions featured two keynote speakers.
Dr. Daniel Lacks, professor of Chemical Engineering at Case Western Reserve University, delivered a presentation titled “Solvophobicity” in which he discussed what makes a surfactant effective when the solvent is not just water. Suzy Tichenor, director of the Industrial Partnerships Program at Oak Ridge National Laboratory, followed with a presentation titled “Oak Ridge Leadership Computing Facility and Industry: Partnering for Success.”
Chris Ehemann of The Ohio State University claimed first place in the Poster competition followed by runner-up Connor Barber, also of the Ohio State University. Aaron Wilson, from Ohio State, won the flash talk portion with Ryan Ley, from Miami University, taking second place. Winners were awarded 5,000 resource units of time on OSC supercomputer systems, and their work will be featured in the Center’s annual research report. Second-place finishers got 2,500 units of supercomputer time.
Both winners said they were “surprised” to be awarded the top prize.
“There were a lot of good presentations today,” Wilson said. “This is the first one I’ve been to and there was a wide range of topics; a lot of things I don’t know a lot about. So I was able to briefly get introduced to a lot of different things. It was a good event.”
Wilson’s flash talk was on “Improving the Regional Arctic System Reanalysis with High-Performance Computing.”
“What we’re attempting to do is create a regional reanalysis that’s really high resolution in space and time,” he said. “It’s a blend of model observations to get a cohesive picture through space and time of the climate of the (arctic) region, and so we can take a model for the past and team that up with the observations and be able to look back and find out whether the climate changed over time.”
Ehemann’s poster was titled “Atomistic modeling of Ti-Nb alloys.” His abstract red: “Titanium alloys containing refractory metals like niobium exhibit multiple martensitic phase transformations involving coordinated motion of tens of thousands of atoms. Such large systems cannot be practically modeled with atomic-scale quantum-mechanical methods. This challenge is met by developing a classical molecular dynamics potential that mimics quantum mechanics with an algorithm suitable for large systems. We have developed a Modified Embedded-Atom Method (MEAM) potential for the Ti-Nb system, fitted to first-principles data using a genetic algorithm. Accuracy of the MEAM potential is tested by predicting the measured elastic anisotropy and phase transformation dynamics.”
Ehemann said he was very happy with how the poster turned out, “This was the first time I had large-scale dynamics results to present so that was really the driving force behind doing the poster.”
Barber claimed runner-up with a poster titled, “Quantifying Ionic Aggregates during Mechanical Deformation of Ionomer Systems using Molecular Dynamics Simulations.” Meanwhile, Ley’s second-place flash talk was titled “Investigating the phase behavior of Lidocaine in 1-n-butyl-3-methylimidazolium based ionic liquids.”
The meeting also included an OSC Organizational Update, in which outgoing OSC and OARnet Executive Director Pankaj Shah – who was recently selected as president and CEO of the Lonestar Education and Research Network – discussed his time leading OSC along with the future.
“You’re in great hands with the leadership here,” he said. “Both organizations are on very firm ground. For a leader, there’s nothing better than to leave an organization in better shape than you found it. I’m very grateful to the administration and all of you.”
The next SUG meeting is scheduled for early June.
Flash Talk Participants:
- Sultana Nahar, The Ohio State University, “Iron abundance in the Sun”
- Bryan Esser, The Ohio State University, “Explaining double perovskite ordering phenomena through atomic resolution electron microscopy and simulation”
- Aaron Wilson, The Ohio State University, “Improving the Regional Arctic System Reanalysis with High-Performance Computing”
- Michael Varga, Kent State University, “Gpu-Accelerated Molecular Dynamics Simulations of Active Nematics”
- Elizabeth Kurth, Engineering Mechanics Corporation, “Virtual Weld Simulation in a High Performance Computing Environment”
- Ginevra Cochran, The Ohio State University, “Modeling liquid crystal plasma mirrors using PIC simulations”
- Sumit Sharma, Ohio University, “Molecular Mechanisms of Hydrophobic Collapse”
- Thijs Heus, Cleveland State University, “How organization of clouds effects the climate”
- Changning Niu, The Ohio State University, “Lattice distortion and elastic properties of HfNbTaTiZr high entropy alloy”
- Hoi Ling ‘Calvin’ Luk, Bowling Green State University, “Molecular bases for the selection of the chromophore of animal rhodopsins”
- Bryan Carstens, The Ohio State University, “Evolutionary Models and the OSC”
- Ryan Ley, Miami University, “Investigating the phase behavior of Lidocaine in 1-n-butyl-3-methylimidazolium based ionic liquids”
Poster Session Participants:
- Qiang Zhang, The Ohio State University, “A DFT Study on CO Poisoning Effects on FeNC and CNx ORR catalysts”
- Sultana Nahar, The Ohio State University, “RNPT: Monochromatic X-rays for cancer treatment”
- Jharna Miya, The Ohio State University, “Analytical and Clinical Validation of a Targeted RNA Sequencing-Based Method for Detection of Gene Fusions”
- Esko Kautto, The Ohio State University, “CanDL: Cancer Driver Log”
- Chris Ehemann, The Ohio State University, “Atomistic modelling of Ti-Nb alloys”
- Xiaofeng Zhuang, The Ohio State University, “The Draft Genome of Taraxacum kok-saghyz, an Alternative Natural Rubber Resource”
- Minkyu Kim, The Ohio State University, “First-Principles-Based kinetic Monte Carlo simulation for thermal reduction of PdO(101) surface”
- Adrian Morrison, The Ohio State University, Herbert Group, “A Low-Scaling Quantum Chemistry Approach to the Simulation of Excited State Properties and Energy Transfer Processes in Sizable”
- Yina Gu, The Ohio State University, “Distinct Conformational Dynamics of Human K-Ras and Oncogenic Mutants Studied by Long Molecular Dynamics Simulations”
- Elizabeth Baskin, The Ohio State University, Biomedical Informatics, The Ohio State University, “Epigenetic and genomic landscape in cancer”
- Jitong Chen, The Ohio State University, “Noise Perturbation Improves Supervised Speech Separation”
- Youngmi Seo, The Ohio State University, “Molecular Dynamics of Small Molecule Penetrants in Microphase Separated Copolymers”
- Daniel Kinnamon, The Ohio State University, “Deploying a next-generation informatics infrastructure for genomics research”
- Daqing Gao, Central State University, “Computational Study of the Decarboxylation Reaction of Aminomalonic Acid”
- Elizabeth Kurth, Engineering Mechanics Corporation, “Virtual Weld Simulation in a High Performance Computing Environment”
- Jayachandra Hari Mangalara, The University of Akron, “Design rules for rational control of polymer glass formation behavior and mechanical properties with small molecular additives”
- Nikolas Antolin, The Ohio State University, “Parallelization and Convergence of VASP DFT Code on OSC Machines”
- Yaxian Wang, The Ohio State University, “Ab initio study of point defects in Boron Arsenide (BAs)”
- Daniel Buey, The Ohio State University, “Modeling <c+a> dislocation behavior in Mg”
- Travis P. Pollard, University of Cincinnati, “Revisiting the TA+/TB- hypothesis: the importance of accounting for interfacial potentials”
- Mohammad Shahriar Hooshmand, The Ohio State University, “Dislocation- Boundary Interaction in Titanium: Molecular Dynamics Study”
- Ryan Ley, Miami University, “Investigating the phase behavior of Lidocaine in 1-n-butyl-3-methylimidazolium based ionic liquids”
- Tingting Liu, The Ohio State University, “Water Adsorption on Olivine(010) surface”
- Connor Barber, The Ohio State University, “Quantifying Ionic Aggregates during Mechanical Deformation of Ionomer Systems using Molecular Dynamics Simulations”
