Exascale: Searching for Clean Energy Catalysts with Aurora – Performance Computing News Analysis | insideHPC

Argonne National Laboratory announced that researchers are developing exascale software tools to enable the design of new chemicals and chemical processes for clean energy production.

Argonne is building one of the nation’s first exascale systems, Aurora. To prepare the codes for the architecture and scale of the new supercomputer, 15 research groups are participating in the Aurora Early Science Program (ESP) through the Argonne Leadership Computing Facility (ALCF), a user facility of the DOE Office of Science. With access to pre-production time on the system, these researchers will be among the first in the world to use Aurora for science.

Catalysts are at the heart of industrial chemistry, and industrial chemistry is at the heart of producing cleaner, more abundant energy. So it should come as no surprise that research dedicated to understanding catalysts at the atomic and molecular level is of great importance to the nation.

If you’re picturing people in white coats pouring colored chemicals into beakers, you might be surprised to learn that much of this research can be done without ever stepping into a lab. Research in this area is what supercomputers around the world are being asked to do with something called the Schrdinger equation. Popularly known for its live cat and dead cat paradox, Erwin Schrdinger’s equation has become a cornerstone of modern chemistry and is extremely useful in predicting chemical reactions.

A molecular understanding of how catalysts work is critical to the development of new catalysts for many important applications, said David Bross, a computational chemist at the US Department of Energy’s (DOE) Argonne National Laboratory. With a complete atomistic description of the underlying chemical mechanisms, scientists can customize and design new catalysts to advance a range of clean energy technologies.

As the leader of an Aurora Early Science Program (ESP) project, Bross and his colleagues are preparing to seat Argonne’s exascale supercomputer to do some hardcore computational chemistry. Built in collaboration with Intel and Hewlett Packard Enterprise, Aurora should be one of the fastest supercomputers in the world when it becomes available for research.

Having the compute capabilities at this scale will make many things possible that weren’t possible before, Bross said. The promise of these computers is that you can run very large simulations or a very large number of smaller simulations that weren’t feasible on previous supercomputers.

The Brosss Aurora ESP project is linked to the larger DOEExascale Catalytic Chemistry (ECC) project. Since 2017, the ECC team has been hard at work preparing their search software suite for the exascale era. Led by Judit Zdor of DOE’s Sandia National Laboratories, the ECC project includes researchers from Argonne, DOE’s Pacific Northwest National Laboratory, Brown University and Northeastern University.

One of the major bottlenecks in catalysis development is the wide range of catalysts and operating conditions. It is extremely tedious to identify promising catalytic processes using experiments alone, Zdor explained. Our approach in the ECC project is to develop a software infrastructure that allows for the automatic creation of models for these systems and to study their behavior computationally.

While the ECC project is preparing for all of the nation’s exascale computers, the Brosss ESP project is dedicated to developing and optimizing software for the Argonnes Aurora system. The team’s software tools and techniques aim to advance research into heterogeneous catalysis, where the catalyst and the reactant are in different physical phases.

We focused on understanding the interface between the catalyst’s solid surfaces and gas-phase molecules, Bross said. Many industrially relevant chemical reactions occur in these heterogeneous environments.

Catalysts are important to many technologies and products we use every day. Almost all industrial processes use some sort of catalyst to speed up reactions and make them more efficient. Bross pointed to two classic examples of the use of catalysts, but noted that new catalysts are being discovered all the time. A common catalyst is part of the Haber-Bosch process, which is used to create ammonia to fertilize agricultural crops. Another important example is the catalytic converter in vehicles, which transforms harmful fuel waste into safer, more dispersible chemicals from the tailpipe.

As with the catalytic converter, one of the main goals of catalysis research is to find chemicals and processes that reduce excess carbon or other toxic chemicals. In fuel production, for example, new catalysts will be needed to reduce the carbon footprint of vehicle exhaust.

Catalysts can be used to handle different carbon sources and to convert them into more valuable chemicals. In effect, to take energy and put it where you want it, Bross said. Our main goal is to develop exascale-ready software that can be used to study such systems.

The team’s software implements novel approaches to rapidly explore the molecular energy landscapes of gas-solid surface interactions. These tools have the potential to help scientists discover entirely new chemical pathways. And having Aurora’s powerful hardware at your fingertips will allow for greater accuracy and efficiency in solving the Schrdinger equation.

As part of the ESP project, the team worked on ALCF Theta and Polaris supercomputers, as well as some early exascale hardware, including the new Sunspot testbed. The researchers work closely with ALCFs Raymundo Hernandez Esparza and lvaro Vzquez-Mayagoitia and the Intel team to reduce bottlenecks and optimize performance issues. Bross and his colleagues on the ECC project have already achieved a number of achievements, including the publication of scientific papers. They have also shared their open source software tools on GitHube and made updates to public data repositories.

Another important aspect of the project is the distribution of this software, its processes and publications to researchers worldwide. The team’s work will be open-accessed and promoted to industry and other laboratories, paving the way for further use of exa-scale computing power in the design and discovery of new catalysts.

Running our automated workflows together with accurate quantum chemistry calculations on exascale systems will allow us to examine catalytic systems in a systematic and thorough way, said Zdor. Using less powerful machines would limit us to looking at a more limited set of conditions, eliminating the possibility of seeing the bigger picture in terms of catalytic activity.

In researching new catalysts, industry can develop more efficient processes that require less energy and create less chemical waste, especially carbon, which will help lead to a cleaner energy future. It’s a space with great potential for new discoveries, Bross said.

The ECC project is funded by Computational Chemical Sciences at DOE’s Office of Basic Energy Sciences.

source: Argonne