Using ionic liquids (IL) to break down and make use of lignin is really important for creating eco-friendly energy sources and a sustainable economy. Scientists at Sandia, who are part of the Joint Bioenergy Institute (JBEI), are looking closely at how computer methods and machine learning can be used to improve the ways researchers dissolve and use lignin with ionic liquids. They are studying different computer techniques, from advanced chemistry to machine learning, and pointing out what works well, what doesn’t, and what new discoveries have been made since 2022.
Some main topics they focus on include the difficulties in accurately modeling the complicated structure of lignin, finding better ways to test ionic liquids to improve how lignin is dissolved and used, and combining machine learning with quantum calculations. These new computer methods will help scientists understand how lignin and ionic liquids interact at a small level and allow them to quickly test new combinations of ionic liquids and lignin.
Sandia experts linked to work
- Brian R. Taylor
- Nikhil Kumar
- Dhirendra Kumar Mishra
- Hemant Choudhary
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Publications
Taylor, B. R., Kumar, N., Mishra, D. K., Simmons, B. A., Choudhary, H., and Sale, K.L. (2024) “Computational Advances in Ionic Liquid Applications for Green Chemistry: A Critical Review of Lignin Processing and Machine Learning Approaches,” Molecules 29(21), 5073. https://www.mdpi.com/1420-3049/29/21/5073
March 3, 2025