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November 2021 | 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
Computational Materials Scientists Use XSEDE Resources for Hydrogen Peroxide Synthesis
Supercomputer simulations illustrate how hydrogen peroxide is synthesized in a new way
Hydrogen peroxide, often used as a disinfectant, serves as a precursor for many organic compounds. Recently, computational materials scientists at The University of Texas Austin (UT Austin) investigated a novel synthetic approach where oxygen molecules react with water and electrons with the help of a catalyst, such as a cobalt atom bound to four nitrogen atoms and embedded in a thin layer of carbon (Co-N4-C), to form hydrogen peroxide.
However, the scientists were puzzled about how and why the reaction produced hydrogen peroxide (H2O2) rather than hydroxide (HO-), which was expected due to its lower energy. To answer this question, they used XSEDE-allocated supercomputing resources to simulate the reaction at an atomic scale.
This supercomputer-generated atomistic simulation shows how hydrogen peroxide forms during oxygen reduction, catalyzed by a single cobalt atom embedded in nitrogen-filled graphene. Credit: Xunhua Zhao, UT.
What Happens When a Meteor Hits the Atmosphere?
XSEDE-allocated supercomputer simulations shed light on meteor physics
In the heavens above, it's raining dirt. Every second, millions of pieces of dirt that are smaller than a grain of sand strike Earth's upper atmosphere. At about 100 kilometers altitude, bits of dust, mainly debris from asteroid collisions, zing through the sky vaporizing as they go 10 to 100 times the speed of a bullet. The bigger ones can make streaks in the sky, meteors that take our breath away. 
Scientists are using supercomputers to help understand how tiny meteors, invisible to the naked eye, liberate electrons that can be detected by radar and can characterize the speed, direction and rate of meteor deceleration with high precision, allowing its origin to be determined. Because this falling space dust helps seed rain-making clouds, this basic research on meteors will help scientists more fully understand the chemistry of Earth's atmosphere. What's more, meteor composition helps astronomers characterize the space environment of our solar system. 
XSEDE Stampede2 simulations are helping reveal the physics of what happens when a meteor strikes the atmosphere. Credit: CC BY-SA 4.0 (Jacek Halicki) 
Uncovering Shortcomings in Cosmological Models
Using XSEDE-allocated system, scientists propose "hybrid approach" to correct key simplification, allowing accurate simulations of galactic evolution
The origin of the Universe—and its galaxies—is the story of Everything, an enormous, and enormously complicated, topic. Simulations of how the early Universe developed are vital to astronomers trying to determine what to look for in their new radio-wave and visible-light telescopes. But even with powerful supercomputers, cosmologists conducting these simulations still need to make simplifications for the work to be feasible. Scientists from University of California Berkeley and McGill University used XSEDE-allocated computing systems and help from XSEDE staff to conduct a massive series of simulations showing that a key simplification, that the masses of the dark-matter halos that surround galaxies single-handedly determine the properties of the stars in those galaxies, isn't quite correct. The team proposes a "hybrid approach" that will eliminate this error in upcoming surveys of early galaxies.
Key simulated observational targets during the "cosmic dawn." Galaxies form mostly in areas of higher matter density in the early universe (bright areas, left). Even low-resolution maps of the near-infrared background radiation can detect these areas (bright areas, center). Light from new stars then carve out large ionized regions with reduced 21-cm radiation (black areas, right), and which are home to many galaxies bright enough to be detected with the new infrared telescopes coming online.
Program Announcements
Join XSEDE at SC21
Meet XSEDE in St. Louis (and virtually) at SC21 November 15-19! To learn more about the work XSEDE does, and how we help researchers discover more, stop by booth #1615 during the SC21 exhibition.
If you're attending in person, XSEDE staff will be participating in A Deep Dive into Constructing Containers for Scientific Computing and Gateways (Tutorial), a hands-on tutorial for researchers, support staff, and science gateway developers who are looking to gain experience in containerization.
Whether you're attending in-person or virtually, you can also participate in Words Matter! Promoting Inclusion through Language in Advanced Research Computing (Birds of a Feather), which features the work of the XSEDE Terminology Task Force, formed to examine language used in XSEDE materials.
XSEDE Cyberinfrastructure Integration (XCI) Updates
XSEDE has released a new JupyterHub toolkit for the Jetstream Virtual Cluster, a new API endpoint for accessing XSEDE resource information in SGCI's common resource format, and has integrated the SGCI Gateway Catalog with our Research Tools and Services Discovery interface to help users discover existing science gateways.
Community Announcements
Trusted CI Now Accepting Applications for 2022 Fellows Program
Trusted CI is pleased to announce the call for applications for the 2022 Open Science Cybersecurity Fellows Program. Apply by Friday, Nov. 12 for the chance to receive training from and work closely with Trusted CI to expand your own understanding of trustworthy science and further empower the NSF community to secure its own research.
Register for SGCI's "Jumpstart Your Sustainability Plan" Mini-Course
Interested in developing a sustainability strategy for your gateway? Sign up by Dec. 1 for the Jumpstart Your Sustainability Plan mini-course Dec. 6-8, 2021! It's free, and it's virtual.
Where Gateway Focus Week provides intensive learning for gateway projects covering a comprehensive range of topics, the Jumpstart Your Sustainability Plan mini-course focuses solely on one component: practical and effective steps for developing a sustainability strategy. This course is the perfect way for PIs of research and teaching-focused gateways and their teams to kick off sustainability planning, whether you are writing a new grant or ready to get to the next level with a more mature project.
Globus News & Events
Extra-fast Export: Globus Exceeds on Exascale Day by Accelerating Big-file Transfers
As computers and networks get faster, we see researchers creating larger and larger files. At one U.S. research computing center, for example, we find 20% of users creating terabyte or larger files. In response, Globus, with support from the DOE Exascale Computing Project, recently deployed new features that accelerate one- or few-file transfers by striping across data transfer nodes at source and destination. Read the blog.
Engage with Globus at SC21
Whether you will be attending in person or online, we would love to engage. Stop by the Globus booth #2207, or join one of our sessions. Read more.
Upcoming Dates and Deadlines