NETL expertise in high-performance computing has significantly cut the cost and research time needed to design high-strength alloys for low-carbon energy production and has been used as a valuable tool to advance the performance of solid oxide fuel cells and water sorption materials for clean energy technologies.

To reduce emissions, power plants that use fossil fuels must operate with greater efficiency at higher temperatures and pressures. The growing use of intermittent, renewable resources, such as solar and wind power, subjects plant components to cyclic operating conditions, which also increase performance demands on the materials of plant construction.

Designing affordable alloys that can withstand those extreme conditions has traditionally been an expensive, time-consuming process, largely because most advanced alloys need to be constructed with multiple elements in precise quantities. The need to use multiple elements, coupled with the many ways to construct them, creates nearly endless permutations for an alloy design.

By expediting technology development through computational science and engineering, NETL has accelerated the process of characterizing, screening and optimizing material properties for a new generation of alloys. The workhorse behind these efforts has been the Lab’s supercomputer Joule.

Using this technology and their expertise in computational science, NETL researchers can simulate experiments that would cost thousands or perhaps millions of dollars if conducted in the laboratory. Plus, Joule packs the capacity to screen new materials and predict their operational characteristics in mere seconds.

Joule has been used to study more than 140,000 alloy compositions for experimental validation and identified 400 candidate alloys for further development and testing. In addition, the supercomputer has been used to complete thousands of modeling studies for creep (degradation that occurs when a material is exposed to high temperature under a constant applied stress) and other alloy behaviors.

In solid oxide fuel/electrolysis cell applications, Joule has been utilized for thermodynamic modeling to determine the effect of humidity and gas pressure on oxides under high temperatures. Performance simulations involving thousands of solid oxide cell electrode microstructures were completed.

Solid oxide fuel cells produce electricity through electrochemical reactions, like a battery, rather than through combustion, like conventional coal and natural gas power plants, which makes fuel cells much more efficient.

Joule has been crucial in designing water sorption materials and fine-tuning their properties for specific applications and improving the performance of catalysts.

Computational studies were made of adsorbed water molecules in a metal-organic framework (MOF). In most cases, MOF pores are stable during the elimination of guest molecules (often solvents). The studies provided direct evidence that open metal sites in MOFs can dramatically affect water adsorption behavior. MOFs are of interest for the storage of gases such as hydrogen and carbon dioxide. Other possible applications for MOFs are in gas separations and water remediation.

The success of these material design efforts and other energy-related projects demonstrates the value of high-performance computing resources at NETL. Joule is scheduled for a major upgrade this year that will allow it to complete even more complex projects aimed at decarbonizing the nation.

NETL is a U.S. Department of Energy national laboratory that drives innovation and delivers technological solutions for an environmentally sustainable and prosperous energy future. By using its world-class talent and research facilities, NETL is ensuring affordable, abundant and reliable energy that drives a robust economy and national security, while developing technologies to manage carbon across the full life cycle, enabling environmental sustainability for all Americans.