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December 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
Supercomputer Simulations Illustrate a Way to End Dangerous "Forever Chemicals"
XSEDE allocations provide catalyst for cleaning up drinking water contaminants
On October 18, the U.S. Environmental Protection Agency (EPA) launched a new initiative to regulate synthetic chemicals known as per- and polyfluoroalkyls, or PFASs. 
These chemicals found in common household and industrial products – from food packaging to firefighting foams – contain bonds between carbon and fluorine atoms that are the strongest in organic chemistry. The EPA estimates most of the human population has been exposed to PFASs, which accumulate in the body over time and do not biodegrade. These "forever chemicals," widely used since the 1940s, have contaminated many water supplies across the country.
Scientists at the University of California Riverside (UCR) recently used Comet at the San Diego Supercomputer Center at UC San Diego to understand new approaches to removing PFASs in drinking water. Study results were published in October's Journal of Hazardous Materials.
Large-scale simulations show that electromagnetic radiation can be harnessed to safely decompose environmental contaminants. Credit: Bryan Wong, UC Riverside
XSEDE Resources Enable Simulation of Sound Waves to Manage Heat, Stress in Fluid Flow
Three-step computation holds promise in improving efficiency, reducing stress in power plants, electronics, offshore structures
Controlling transfer of the heat and momentum of a fluid across the very thin boundary layer between a fluid and a solid object is key to problems as different as generating electricity, cooling electronics and managing wave damage in offshore structures. Scientists from Purdue University used the XSEDE-allocated systems Bridges at the Pittsburgh Supercomputing Center (PSC), Comet at the San Diego Supercomputer Center (SDSC) and Stampede2 at the Texas Advanced Computing Center (TACC) to build and then run a massive simulation showing how sound waves can be used to control and tune friction between the fluid and the walls of a container – skin friction – and heat transfer. The technique holds promise for engineering more efficient devices with longer service lives.
The boundary layer around a human hand, in a Schlieren photograph that shows heat layers in the air. The boundary layer is the bright green border, most visible on the back of the hand. Credit: Gary Settles - Own work, CC BY-SA 3.0
Program Announcements
XSEDE Garners Multiple 2021 HPCwire Editors' Choice Awards
XSEDE was recently recognized in the annual HPCwire Readers' and Editors' Choice Awards, presented at SC21.
XSEDE's Expert Mentoring Producing Opportunities for Work, Education and Research (EMPOWER) program, led by Shodor Education, was recognized for Workforce Diversity & Inclusion Leadership Award. The program recruited and enabled a diverse group of more than 200 student apprentices and interns who have contributed to XSEDE's computationally enabled research at U.S. universities and national laboratories.
Additionally, XSEDE was honored for Best Use of HPC in Response to Societal Plights (Urgent Computing, COVID-19). Using Pittsburgh Supercomputing Center's Bridges and Bridges2 systems, allocated through XSEDE, and working for the Louisiana Coastal Protection and Restoration Authority, a team of government, industry and academic scientists created simulations of storm effects on the state's coast that will underlie Louisiana's 2023 Coastal Master Plan.
Community Announcements
Participate in NSF Survey Regarding CI Adoption
You are invited to participate in a survey study being conducted by Kerk Kee at Texas Tech University. The study is funded by the National Science Foundation (Grant #1939067 & #1453864) to identify the organizational capacity necessary to enable cyberinfrastructure (CI) adoption and spread in the scientific community.
Link to Qualtrics Survey: 
The survey hosted on Qualtrics takes about 25 minutes on average or between 20-30 minutes to complete. At the end of the survey, each survey participant will be able to enter their name in a separate Google Form for a raffle where there is a one in five chance of winning a $50 gift card upon completion. The raffle is ongoing, so one gift card will be awarded with every five entries that come in. Furthermore, the PI will share the findings with all the participants in due time.
If you have any question about the survey, you can contact the PI at
After completing the survey, if you believe the study is valuable and you are willing to help spread this survey further, you can adapt this email script and forward it to your other contacts.
Early Papers and Findings to Share:
Participate in CaRCC's Careers in Research Computing Survey
We need your input to help build a model of Career Arcs for Research Computing and Data (RCD) Professionals. The resulting resource will help all of us to think about our career trajectories and professional development options, and will help teams recruit and retain people for RCD roles. 
Please complete this short survey created by the Career Arcs working group at CaRCC to help us understand the career paths of existing RCD professionals, and in particular the key factors that influence decisions to change positions, pursue new opportunities, and grow as professionals. The survey should take approximately 10-15 minutes to complete and no personally identifiable data are collected!
We will generate a report on the Career Arcs survey data and what we learn from it, and use that knowledge to build resources for the community that will help address our shared challenges. These will be shared with the community (watch for them on the working group page).
In addition to the survey, we are interested in chatting with RCD professionals further in face-to-face interviews to understand RCD career trajectories more deeply. If you are interested in participating in such an interview, please email us at
"Enabling Protein Structure Prediction with AI at Rutgers and Beyond" Crash Course on Dec. 9
On December 9, 2021, Rutgers will offer a crash course on "Enabling Protein Structure Prediction with Artificial Intelligence at Rutgers and Beyond." This crash course will present a broad overview of how Artificial Intelligence/Machine Learning (AI/ML) methods are being used for de novo protein structure prediction and hands-on experience with the state-of-the-art AI methods — AlphaFold2 and RoseTTAFold. Registration is limited and required.
FORCE2021 Research Communications Conference
FORCE2021 is the annual conference for FORCE11, a group dedicated to improving knowledge creation and sharing. The theme of this year's virtual conference is "FORCE2021: Joining Forces to Advance the Future of Research Communications." Those interested in working to improve the future of scholarly communications should consider attending this conference on December 7-9, 2021.
Mark Your Calendars for CSEdWeek!
CSEdWeek is an annual call to action to inspire K-12 students to learn computer science, advocate for equity in computer science education, and celebrate the contributions of students, teachers, and partners to the field. Be sure to join the Kick Off on 12/6 at 2 p.m. CST. RSVP and learn more at the link below.
Check out TACC's TEXASCALE Magazine
TEXASCALE, TACC's annual magazine, just arrived! Read about heroic computations in the fight against COVID-19, AI's impact on engineering, advances in space weather forecasting, and efforts to increase equity in computing.
Globus News & Events
Scheduled and recurring transfers now available in the Globus web app
Now scheduling a recurring transfer is as easy as scheduling a recurring meeting. Transfers can be scheduled in advance, so a large data transfer, for example, can kick off at a time when bandwidth demands are lower. Learn more
Globus premium storage connectors
Globus is addressing the growing need for a diverse set of storage options and continues to test and add new storage systems and premium connectors to give researchers more storage alternatives. Now Globus has a total of 13 different premium connectors for researchers to choose from. Learn more
Upcoming Dates and Deadlines