Research projects featuring a wide range of scientific interests, such as ultra-intense lasers, pesticides and polymers, were featured at the first-ever poster session and flash talk competition at the Ohio Supercomputer Center (OSC) Dec. 4.
The competition was held during the semi-annual meeting of the Statewide Users Group. 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.
“We chose to hold these poster and flash talk competitions in conjunction with SUG so that we could highlight even more of the impressive work that is being done on OSC systems,” said David Hudak, Ph.D., director of supercomputer services. “These venues also give SUG and OSC staff members a great opportunity for increased interaction with our younger investigators – graduate students and post-doctoral staff – so that we can better understand their computational successes and challenges.”
Prior to the competitions, Evelyn M. Goldfield, Ph.D., program director for the chemistry division of the National Science Foundation, delivered the keynote address, “NSF support for High Performance Computing and Cyberinfrastructure.” Ray Leto, president of TotalSim USA, followed this with an invited talk, “TotalSim USA and the Ohio Supercomputer Center.”
Matthew McMahon of The Ohio State University won first place in flash talk competition and Katharine Cahill, also from Ohio State, took first place in the poster competition. They each were awarded 5,000 resource units of time on OSC supercomputer systems, and their work will be featured next year in the Center’s annual research report. Second-place winners were awarded 2,500 units of supercomputer time.
McMahon spoke on “First PIC simulations modeling the interaction of ultra-intense lasers with sublaser with sub-micron, liquid crystal targets,” a project credited to McMahon and his co-authors: Patrick Poole (Ohio State), Chris Willis (Ohio State), Ginevra Cochran (Ohio State), C. David Andereck (Ohio State) and Douglass Schumacher (Ohio State). The Defense Advanced Research Projects Agency funded McMahon’s project.
McMahon described his work: “We recently introduced liquid crystal films as on-demand, variable thickness (50 – 5000 nanometers), inexpensive targets for intense laser experiments. Here we present the first particle-in-cell (PIC) simulations of short pulse laser excitation of liquid crystal targets using the PIC code LSP. In order to accurately model the target evolution, a low starting temperature and field ionization model are employed. This is essential as large starting temperatures lead to expansion of the target causing significant reduction of the target density before the laser pulse can interact. We also present an investigation of the modification of laser pulses by very thin targets.”
Cahill’s poster featured the project, “Molecular docking study of organophosphorus pesticides with G3C9 and its variants,” a project credited to Cahill, as well as her co-authors: Kiran Doddapaneni (Ohio State), Shameema Oottikkal (Ohio State), Thomas J. Magliery (Ohio State) and Christopher Hadad (Ohio State). The National Institutes of Health funded Cahill’s project.
Cahill’s abstract read: “Organophosphorus (OP) compounds are highly toxic chemicals capable of inhibiting the hydrolysis of the neurotransmitter acetylcholine by acetylcholinesterase. Catalytic hydrolysis of OPs with enzymatic bio-scavengers, such as paraoxonase (PON1), is an active avenue of investigation towards the treatment of OP exposure. G3C9 is a recombinant PON1 enzyme, which was developed for its improved solubility and has some activity against OP pesticides.
"In this study, molecular docking simulations were performed on G3C9 and several of its variants. Docking analysis shows that, the V346A mutation significantly improves OP binding to the active site compared to G3C9. Several OP compounds with bulky leaving groups, including paraoxon and diazoxon, were studied to understand both the efficiency of binding as well as the orientation of the guest in the active site.”
Ginevra E. Cochran, of Ohio State, won second place in the flash talk competition, discussing “Convergence criteria for PIC simulations of electrons in an ultraintense laser field.” The project was credited to Cochran and her co-authors: Alexey V. Arefiev (University of Texas-Austin), Douglass W. Schumacher (Ohio State), A.P.L. Robinson (Science & Technology Facilities Council) and Guangye Chen (Los Alamos National Laboratory). The Department of Energy and the National Nuclear Security Administration funded Cochran’s project.
Anne Shim, of Ohio State, tied for second place in the poster session with her project, “Simulations of hard nanoparticle encapsulation during polymer micelle formation.” The project was credited to Shim, as well as her research mentors: Jonathan Brown (Ohio State) and Lisa Hall (Ohio State). The National Science Foundation funded Shim’s project.
Nikolas Antolin, of Ohio State, also tied for second place in the poster session with his project, “Phonon induced magnetism in diamagnetic materials.” The project was credited to Antolin and his co-authors, Oscar Restrepo (Ohio State) and Wolfgang Windl (Ohio State). The National Science Foundation, Air Force Office of Scientific Research and Army Research Office funded Antolin’s project.
The Ohio Supercomputer Center (OSC), a member of the Ohio Technology Consortium of the Ohio Board of Regents, addresses the rising computational demands of academic and industrial research communities by providing a robust shared infrastructure and proven expertise in advanced modeling, simulation and analysis. OSC empowers scientists with the vital resources essential to make extraordinary discoveries and innovations, partners with businesses and industry to leverage computational science as a competitive force in the global knowledge economy, and leads efforts to equip the workforce with the key technology skills required to secure 21st century jobs. For more, visit www.osc.edu.
