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July 2019 | Science Highlights, Announcements & Upcoming Events
XSEDE helps the nation's most creative minds discover breakthroughs and solutions for some of the world's greatest scientific challenges. Through free, customized access to the National Science Foundation's advanced digital resources, consulting, training, and mentorship opportunities, XSEDE enables you to Discover More. Get started here.
Science Highlights
Building better batteries
XSEDE-allocated resources simulate improved battery components
The move toward cleaner, cheaper energy would be much easier if we had more powerful, safer battery technologies.
Carnegie Mellon University (CMU) scientists have used the XSEDE-allocated systems Bridges at the Pittsburgh Supercomputing Center (PSC) and Comet at the San Diego Supercomputer Center (SDSC) to simulate new battery component materials that are inherently safer and more powerful than currently possible.
One of the predicted new low cobalt structures of Li Ni x Mn y Co 1-x-y O2 with a ratio of nickel to manganese to cobalt of 18:5:1. The nickel is shown in grey, the manganese in magenta, and the cobalt in blue. The lithium layer is shown in
green and oxygen is shown in red. Credit: Gregory Houchins, Carnegie Mellon University.
Supercomputing dynamic earthquake rupture models
XSEDE-allocated resources support multi-fault earthquake research
Multi-fault earthquakes can span fault systems of tens to hundreds of kilometers, with ruptures propagating from one segment to the other. During the last decade, scientists have observed several cases of this complicated type of earthquake, such as the M7.8 2015 Kaikoura earthquake in New Zealand. 
Scientists are using physics-based dynamic rupture models to simulate complex earthquake ruptures using XSEDE-allocated supercomputers in order to better predict the behavior of the world's most powerful, multiple-fault earthquakes. This research lends itself to a new understanding of a complex set of faults in Southern California that have the potential to impact the lives of millions of people in the United States and Mexico.
Map (left panels) and 3D (right panels) view of supercomputer earthquake simulations in the Brawley Seismic Zone, CA. The figure shows how different stress conditions affect rupture propagation across the complex network of faults. The top panels show a high-stress case scenario (leading to very fast rupture propagation, higher than the S wave speed) while the bottom panels show a medium stress case simulation. Credit: Christodoulos Kyriakopoulos, UC Riverside.
Researchers use machine learning to more quickly analyze key capacitor materials
XSEDE-allocated resources speed up electronics design
Capacitors, given their high energy output and recharging speed, could play a major role in powering the machines of the future from electric cars to cell phones. 
But the biggest hurdle for capacitors as energy storage devices is that they store much less energy than a battery of similar size.
Researchers at the Georgia Institute of Technology (Georgia Tech) are tackling the problem in a novel way with the help of XSEDE. They've combined machine learning with XSEDE-allocated supercomputers to find ways to build more capable capacitors, which could lead to better power management for electronic devices.
Scientists at Georgia Tech are using machine learning with supercomputers to analyze the electronic structure of materials and ultimately find ways to build more capable capacitors. (Left) Density functional theory (DFT) charge density of a molecular dynamics snapshot of a benzene. (Right) Charge density difference between machine learning prediction and DFT for the same benzene structure. Credit: Rampi Ramprasad, Georgia Tech.
Achieving crystal clear results... literally
XSEDE-allocated resources shed light on color-changing material applications
A recent discovery by a Georgia Tech graduate student has led to materials that quickly change color from completely clear to a range of vibrant hues – and back again. 
With an XSEDE allocation on the San Diego Supercomputer Center's Comet supercomputer , researchers analyzed electrochromic materials with computational models that provide insights into how changes at the sub-molecular level cause color changes.
The work could have potential applications in everything from skyscraper windows that control the amount of light and heat coming in and out of a building, to switchable camouflage and visors for military applications, and even color-changing cosmetics and clothing.
Coupling Comet -generated computational models with anodically coloring electrochromes (ACEs), researchers demonstrated how small chemical modifications change the electronic structure of the molecules' radical cation states, which in turn alter the color. Credit: Aimée Tomlinson, University of North Georgia.
Program Announcements
Help engage undergrads in the work of XSEDE!
Application deadline for Fall 2019 XSEDE EMPOWER internships and mentor positions is August 2, 2019!
An XSEDE-wide effort is underway to expand the community by recruiting and enabling a diverse group of students who have the skills   or are interested in acquiring the skills   to participate in the actual work of XSEDE. The name of this effort is XSEDE EMPOWER ( E xpert  M entoring  P roducing  O pportunities for  W ork,  E ducation, and  R esearch).
We invite the whole XSEDE community—staff, researchers, and educators—to recruit and mentor undergraduate students to engage in a variety of XSEDE activities, such as computational and/or data analytics research and education in all fields of study, networking, system maintenance and support, visualization, and more. The program provides a stipend to students and resources for the training of those students who work on XSEDE projects for one semester, one quarter, one summer, or longer.
Community Announcements
Register now for Gateways 2019
Science gateways connect components of advanced cyberinfrastructure behind streamlined, user-friendly interfaces. Join gateway creators and enthusiasts to learn, share, connect, and shape the future of gateways at Gateways 2019, September 23-25, 2019 in San Diego, CA.
Early-bird registration is open through Thursday, August 8.  (Regular registration closes Monday, Sept. 9.) The Poster Session is open to all and accepting abstracts through Thursday, August 15. Gateways 2019 also offers travel support for students. Learn more at the link below.
For the love of science
BOINC@TACC  supports virtualized, parallel, cloud, and GPU-based applications to allow volunteer science enthusiasts and researchers to help solve science problems – it's the first use of volunteer computing by a major HPC center.  XSEDE  researchers are invited to submit jobs to BOINC@TACC.
Sign up for the GlobusWorld Tour at University of Michigan July 22-23
Don't miss this free two-day event hosted by the University of Michigan! Day one is a half-day crash course on Globus from an end user and system administrator perspective, and Day two will focus on developing custom data management solutions with an emphasis on tools for automating data flows throughout the research lifecycle.

Apply now for Science Gateways' Gateway Focus Week (formerly Bootcamp)
Want to learn gateways, from start to finish? Apply by July 19 for SGCI's next Focus Week, September 9-13, 2019 in Chicago, IL.
Gateway Focus Week will help you learn how to develop, operate, and sustain a gateway (also known as portals, virtual research environments, hubs, etc.).
Why apply? You'll...
  • Leave behind day-to-day tasks to tackle big questions that will help your team articulate the value of your work to key stakeholders.
  • Create a strong development, operations, and sustainability plan.
  • Walk away with proven and effective strategies in everything from business and finance to cybersecurity and usability.
  • Network, collaborate, and establish relationships with others doing similar work.
  • Do it all at minimal cost (currently, participants only pay for travel, lodging, and a few meals).
Upcoming Dates and Deadlines