NETL presented the computational research of one of its Mickey Leland Energy Fellowship (MLEF) research associates into direct air capture during the High Performance Computing for Energy Innovation (HPC4EI) Manufacturing Day, held virtually Friday, Oct. 1.

Under the guidance of research advisor Samir Budhathoki and mentor Jan Steckel at NETL, MLEF research associate Tiernan Baucom presented “Computational Study of MOFs for Direct Air Capture Using Flexible Force Fields.”

Increasing levels of atmospheric carbon dioxide (CO₂) and disruptive climate changes have made the need for carbon capture technology more urgent than ever. While point source capture from power plants and industrial plants is a priority, most climate models predict that to avoid the most damaging effects of climate change, a large amount of carbon will need to be removed directly from the atmosphere. Metal organic framework (MOF) materials, which are porous crystalline materials, show potential for use in direct air capture technologies due to their promising gas sorption properties.  

NETL is carrying out a screening study of thousands of MOF materials using flexible model potentials. In most MOF screening studies, rigid (fixed-atom) models are used. During the summer, Baucom studied a particular MOF referred to as MAF-2 for which CO₂ adsorption experiments are available.

The key objectives of her project were to derive a flexible model for MAF-2 using the QuickFF software package, carry out CO₂ adsorption calculations using the flexible model potential and ascertain the ability of the flexible model to reproduce the experimentally measured CO₂ sorption data. Although CO₂ sorption calculations using a rigid model were already available, Baucom’s study showed the flexible model was far more successful than the rigid in predicting the CO₂ adsorption properties of the MAF-2 MOF. 

“Tiernan’s computational research demonstrated a valuable new way in which scientists can gather data on the properties of MAF-2. By doing so, she has contributed toward realizing the promise of direct air capture technologies to address climate change,” Steckel said. “This demonstration is just one of many success stories of NETL’s MLEF participants, and HPC4EI provided the perfect platform to showcase it. With Oct. 1 being Manufacturing Day, the timing is important as well because the world’s manufacturers can get a glimpse of what direct air capture can bring to the table in terms of new opportunities for reducing their carbon footprint and creating new jobs.”

HPC4EI is funded by the U.S. Department of Energy’s (DOE) Energy Efficiency and Renewable Energy’s Advanced Manufacturing Office, Fossil Energy & Carbon Management Office, Hydrogen and Fuel Cell Technologies Office, and Vehicle Technology Office. The HPC4EI program pairs industry engineers and scientists with national laboratory computational experts to solve difficult production and design problems aiming to reduce national energy consumption. Since its inception in 2015, the HPC4EI program has funded over 130 projects with participation by 11 national laboratories.

In addition to the presentation by Baucom, Budhathoki and Steckel, Oak Ridge National Laboratory provided plenary sessions and the Artificial Intelligence and Technology Office discussed the latest advances in world-class Exascale computers and the emerging artificial intelligence capabilities. Optional virtual tours of select DOE computational facilities were included.

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 leveraging 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.