Science in Parallel: A Computational Science Podcast

Podcast logo: Science in Parallel

Computers and science are intertwined – and not just as tools that help humans connect and collaborate. With computers, scientists model the earth’s climate, design alternative energy strategies and simulate exploding stars. From laptops to the world’s fastest supercomputers, software innovations and artificial intelligence are reshaping how we interact with mounds of data from healthcare to high-energy physics and how we solve critical problems.

Computational science brings together mathematics, computer science and hardware and science expertise to take on these challenges. In this podcast, you’ll meet the scientists doing this work, learn more about their research and gain insights into the workings of this dynamic field.

In this first podcast season, we’ll focus on the 30th anniversary of the Department of Energy Computational Science Graduate Fellowship (DOE CSGF) program. All our guests will be fellows or alumni of the program. We’ll discuss a lot of science, including alternative energy, artificial intelligence and climate change, two-dimensional materials and hot, dense electrons. But we’ll also discuss the life experiences that shaped these scientists’ career paths and how they are influencing their fields and mentoring others.

Science in Parallel is produced by the Krell Institute. Our theme music was composed by Steve O’Reilly. Follow us on Twitter or contact us by email.

About the Host

Sarah Webb has worked as a science writer, editor and communicator for more than 15 years, writing for Nature, Science, Chemical & Engineering News, The Scientist and many other publications. She logged countless hours in the chemistry lab while completing a Ph.D. at Indiana University, but her favorite course was in computational biochemistry. Sarah is Krell’s Associate Science Media Editor.

Episodes

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Aurora Pribram-Jones, UC Merced.

Aurora Pribram-Jones works on hot, dense electrons – simulating extreme chemistry that can happen within giant planets like Jupiter or nuclear fusion experiments. Aurora’s career included many initial detours on the way to science, but the flexibility of community college classes and a job at a technical bookstore paved their path toward research. Now a member of the chemistry faculty at the University of California, Merced, Aurora finds purpose in teaching and mentoring students and supporting the whole scientist, especially those from underrepresented and marginalized communities.

Aurora completed a Ph.D. at the University of California, Irvine, and was a DOE CSGF recipient from 2011 to 2015. They carried out postdoctoral research at the University of California, Berkeley, and at Lawrence Livermore National Laboratory, the latter supported by a Lawrence Postdoctoral Fellowship. Aurora received the Frederick A. Howes Scholar Award in Computational Science in 2016.

Episode notes:

Much of Aurora’s research uses density functional theory (DFT), a method for modeling molecules, atoms and subatomic particles that incorporates quantum mechanics. Aurora co-authored this review article that provides a DFT history and overview. One ongoing project in their group is focused on developing nontoxic, lead-free copper alloys for plumbing, a collaboration that includes researchers at Harvey Mudd College and the University of New South Wales as well as DOE CSGF alumnus Jonas Kaufman. A recent paper on that research was published in Physical Review Materials earlier this year.

Aurora discussed the backstory for their research group’s website, hypugaea.com, and why they chose the scientific name of a burrowing owl as a space for a group that focuses on physical science. Aurora writes: “I am committed to creating spaces that support students and colleagues who do not fit into narrow definitions of who we are and what we care about. You and your lives matter, above- and below-ground.”

[Episode Six transcript]


Left to right: Leslie Dewan, Asegun Henry and Brandon Wood.

Avoiding the changing climate’s most extreme impacts will require a technological revolution to power daily life from renewable sources. An entrepreneur, an engineering professor and a DOE-laboratory materials scientist – all DOE CSGF and Massachusetts Institute of Technology alumni – discuss technical challenges from nuclear energy to heat transfer to hydrogen generation and the importance of choosing high-impact research problems. In addition to talking about science, engineering and computation, they highlight the need for a strong social and political movement to drive a complete overhaul of our energy infrastructure.

You'll meet:

Leslie Dewan is a nuclear engineering entrepreneur and venture capitalist, who is currently the CEO of RadiantNano, a startup focused on radiation detection, identification and imaging. When this conversation was recorded, she headed a venture capital fund, Criticality Capital. She co-founded the alternative nuclear reactor startup Transatomic Power in 2010 and served as its CEO for eight years. Leslie was a DOE CSGF recipient from 2010 to 2013.

Asegun Henry is an MIT associate professor of mechanical engineering. Besides his academic posts, he completed postdoctoral research in materials theory at Oak Ridge National Laboratory and was a fellow in the Advanced Research Projects Agency- Energy (ARPA-E). His research group has contributed to the fields of solar fuels, thermochemistry and phonon transport and has developed an all-ceramic, ultra-high-temperature mechanical pump, which could support renewable energy innovations including grid-level storage. Asegun was a DOE CSGF recipient from 2005 to 2009.

Brandon Wood is the associate program lead for Hydrogen and Computational Energy Materials at Lawrence Livermore National Laboratory. He is also deputy director of the Laboratory for Energy Applications for the Future (LEAF). Brandon works on simulation techniques for studying energy storage and conversion, particularly related to hydrogen technologies such as water-splitting catalysts and solid-state batteries. He also models processes such as corrosion that affect energy system performance. Brandon was a DOE CSGF recipient from 2003 to 2007.

Additional reading and episode notes:

  • Leslie mentioned ARPA-E’s program to develop digital twins of advanced nuclear reactors. In part of our conversation that isn’t included here, she mentioned Vannevar Bush’s 1967 book, Science is Not Enough, which drives home the importance of communication and telling people the underlying why behind the science.
  • Asegun was the lead author on this 2020 Nature Energy commentary: Five thermal energy grand challenges for decarbonization. MIT News published this profile in July 2021.
  • Brandon and his colleagues recently published this paper about improved computational tools for modeling metal hydrides for hydrogen storage. He was also a coauthor on this review covering experimental and modeling strategies for studying solid-state hydrogen storage.

[Episode Five transcript]


Alicia Magann, Princeton University.

Alicia Magann got her start in control systems engineering research, exploring tools for directing large-scale chemical processes. As a Ph.D. student, she turned the dials of quantum chemistry in Herschel Rabitz’s research group at Princeton University with support from the DOE CSGF. She talks about her work on quantum algorithms, her cross-country road trip from New Jersey to her practicum in California and how her dad is her scientific hero.

Read more about Alicia and her work in the 2021 issue of DEIXIS.

Alicia recently co-authored a research paper about how some of these quantum control principles could be used to inspire advances in quantum computing. The perspective paper was published in the journal PRX Quantum.

[Episode Four transcript]


Quentarius Moore, Texas A&M.

Curiosity, mentors and a summer working in concrete with his grandfather shaped Quentarius Moore’s science career studying 2-D materials. He recently completed his fourth year as a DOE CSGF recipient, while pursuing a chemistry Ph.D. at Texas A&M University. He completed both his bachelor's and master's degrees in chemistry at Jackson State University in Mississippi. Read more about Quentarius and his graduate research in the 2021 issue of DEIXIS.

Quentarius was a co-author on this recent ACS Nano paper about molybdenum disulfide structures published by researchers from Texas A&M and Sandia National Laboratories.

From the Episode: Quentarius is a member of the Quentarius Moore's Mississippi garden plot.NSF Center for the Mechanical Control of Chemistry (CMCC), which is led by James Batteas of Texas A&M. Funded initially by a $1.8 million grant, researchers focus on ways to apply precise forces to coax or alter chemical reactions at surfaces and interfaces. The CMCC includes researchers from Texas A&M; the University of California, Merced; CUNY Advanced Science Research Center; Northwestern University; the University of Pennsylvania; and McGill University.

He also mentioned the Louis Stokes Alliances for Minority Participation Bridge to Doctorate program, conferences hosted by the National Organization for the Professional Advancement of Black Chemists and Chemical Engineers (NOBCChE) and the beautiful crystals of his favorite element, bismuth.

Above image: Quentarius tells how his Quentarius Moore's computer build.grandfather’s patience and persistence guided his work ethic, including a story about this 20-by-20-foot plot that became a productive garden in summer 2015.

Image right: Quentarius built this computer workstation with his younger brother in 2020 during the COVID-19 pandemic.

[Episode Three transcript]


Left to right: Priya Donti, Kelly Kochanski and Ben Toms.

One of today’s hottest areas of computational research could help build better solutions for one of global society’s steepest challenges. Three early career computational scientists – Priya Donti, Kelly Kochanski and Ben Toms – talk about AI’s potential for understanding and predicting climate shifts, supporting strategies for incorporating renewable energy, and engineering other approaches that reduce carbon emissions. They also describe how AI can be misused or can perpetuate existing biases.

Working at this important research interface requires broad knowledge in areas such as climate science, public policy and engineering coupled with computational science and mathematics expertise. These early career researchers talk about their approaches to bridging this gap and offer their advice on how to become a scientific integrator.

Priya Donti is a Ph.D. student at Carnegie Mellon University, pursuing a dual degree in public policy and computer science, and a fourth-year DOE CSGF recipient (at the time of recording). She is also a co-founder and chair of the volunteer organization, Climate Change AI, which provides resources and a community for researchers interested in applying artificial intelligence to climate challenges. Priya was named to MIT Technology Review’s 2021 list of Innovators Under 35. Read more about Priya and her work in the 2021 issue of DEIXIS.

Kelly Kochanski completed a Ph.D. in geological sciences at the University of Colorado, Boulder in 2020 and works as a senior data scientist in climate analytics at McKinsey & Company. Kelly was a DOE CSGF recipient from 2016 to 2020, and her graduate research was featured in the DEIXIS 2020. She also is profiled in the 2021 issue as one of this year’s recipients of the Frederick A. Howes Scholar Award.

Ben Toms also finished his Ph.D. last year at Colorado State University studying atmospheric science and is a 4th year DOE CSGF recipient. He has founded a company, Intersphere, that provides weather and climate forecasts up to a decade into the future.

From the episode:

[Episode Two transcript]


Jeff Hittinger, LLNL.

Jeff Hittinger of Lawrence Livermore National Laboratory embodies the term scientist-chimera. He talks about the many scientific hats he’s worn simultaneously – computer scientist, applied mathematician and physicist. As director for the Center for Applied Computing (CASC) and as co-principal investigator for the DOE CSGF, he wears many more. He talks about scientific success, leadership and the tricks he’s cultivated for communicating science to broader audiences through the Livermore Ambassador Lecture series.

Jeff was a DOE CSGF recipient from 1996 to 2000 while earning his Ph.D. in aerospace engineering and scientific computing at the University of Michigan. He was one of the first recipients of the Frederick A. Howes Scholar Award and received the 2021 James Corones Award in Leadership, Community Building and Communication.

[Episode One transcript]