The U.S. Department of Energy’s Argonne National Laboratory has announced the recipients of the 2025 PSE Early Investigator Named Awards, recognizing six early-career researchers. These awards provide vital funding and mentorship aimed at fostering innovative research that aligns with Argonne’s strategic mission. Among the honorees is Sarah Elliott, an assistant scientist in the Chemical Sciences and Engineering (CSE) division, who will conduct her research under the guidance of senior theoretical chemist Ahren Jasper.
Elliott’s project, titled “Automated Reaction Network Mapping for Chemical Kinetic Mechanisms,” focuses on developing software capable of constructing intricate reaction networks specifically for gas-phase chemical processes. This initiative is set to break new ground in understanding and modeling chemical kinetics.
Research Focus on Gas-Phase Chemistry
Elliott’s work involves gaining a mechanistic understanding of gas-phase chemical processes that are crucial to atmospheric chemistry and combustion. By utilizing advanced theoretical kinetics and thermochemistry, she collaborates with experimentalists and modelers within Argonne’s Gas-Phase Chemical Dynamics (GPCD) group. This collaboration allows for interpreting experimental observations and refining theoretical models.
“The collaborative environment at Argonne means we are constantly unearthing new scientific questions,” Elliott explains, highlighting the importance of addressing discrepancies between theoretical predictions and experimental results. Such interactions often lead to deeper insights into chemical systems.
One of Elliott’s most notable contributions is her role as lead developer of the AutoMech software. Initially developed as part of the Exascale Computing Project, AutoMech automates the intricate process of high-fidelity chemical kinetics. This software not only improves the efficiency of kinetic computations but also facilitates collaborations across various research areas within Argonne.
Innovative Tools for Chemical Research
Elliott’s award-winning proposal aims to develop a new tool called the Chemical Organic Reaction Network Calculator and Builder (CORNCoB). This tool is designed to enhance the completeness of reaction networks through a graph-based approach, overcoming current limitations that rely on existing chemical mechanisms and human intervention.
“With CORNCoB, we aim to refine rate constants and expand our exploration of systems that currently lack established mechanisms,” she states. This advancement is expected to allow researchers to study chemical pathways that have not been thoroughly understood, thereby broadening the scope of chemical research.
Elliott also expresses enthusiasm for Argonne’s initiative to incorporate artificial intelligence into scientific workflows, which further emphasizes the lab’s commitment to innovation.
Outside her professional pursuits, Elliott enjoys various outdoor activities, including camping, climbing, skiing, and water sports. She credits Argonne for providing a supportive environment that fosters her professional growth. Through informal mentorship and workshops at the Argonne Leadership Computing Facility (ALCF), she has been guided toward numerous opportunities that have enhanced her research career.
The work conducted at Argonne National Laboratory is integral to addressing significant scientific and energy challenges. Managed by UChicago Argonne, LLC for the U.S. Department of Energy’s Office of Science, Argonne is recognized as a leader in both basic and applied research across a multitude of scientific disciplines.
For more information on their initiatives, visit the U.S. Department of Energy’s Office of Science website.
