PNNL

Sarah Allec is a computational materials scientist specializing in ab initio modeling and machine learning to help bridge the gap between simulations and experiments. She previously worked as a research scientist in the External Research Department at Citrine Informatics, specializing in materials informatics. Prior to this position, she was a postdoc in the Basic & Applied Molecular Foundations group at Pacific Northwest National Laboratory. She received her BS in applied mathematics (emphasis in physics) in 2015 and PhD in 2020, both from the University of California, Riverside. Allec is passionate about developing new ways to solve novel problems in materials science and chemistry in silico in order to accelerate scientific discovery, with a wide range of experience in several applications, including atomistic modeling of amorphous materials, carbon capture solvent design, and heterogeneous catalysis.

• Active learning
• Probabilistic machine learning
• Uncertainty quantification
• Multi-scale modeling
• Carbon capture
• Heterogeneous catalysis
• Surface chemistry
• Materials synthesis
• Defect engineering

• PhD in materials science and engineering, University of California, Riverside
• BS in mathematics, University of California, Riverside

2024

• Loukas Kollias, Manh-Thuong Nguyen, Sarah I. Allec, Deepika Malhotra, Difan Zhang, Roger Rousseau, Vassiliki-Alexandra Glezakou, Phillip K. Koech, and David J. Heldebrant. Molecular Understanding of Nitrogen Oxide Fixation of Water-Lean Carbon Capture Solvents by Atomistic Modeling. Industrial & Engineering Chemistry Research 2024 63 (28), 12316-12324 DOI: 10.1021/acs.iecr.4c01143

2023

• Linxiao Chen, Sarah I. Allec, Manh-Thuong Nguyen, Libor Kovarik, Adam S. Hoffman, Jiyun Hong, Debora Meira, Honghong Shi, Simon R. Bare, Vassiliki-Alexandra Glezakou, Roger Rousseau, and János Szanyi. Dynamic Evolution of Palladium Single Atoms onAnatase Titania Support Determines the Reverse Water–Gas Shift Activity. Journal of the American Chemical Society 2023 145 (19), 10847-10860 DOI: 10.1021/jacs.3c02326

2022

• Loukas Kollias, Difan Zhang, Sarah I. Allec, Manh-Thuong Nguyen, Mal-Soon Lee, David C. Cantu, Roger Rousseau, and Vassiliki-Alexandra Glezakou. Advanced Theory and Simulation to Guide the Development of CO₂ Capture Solvents. ACS Omega 2022 7 (15), 12453-12466 DOI: 10.1021/acsomega.1c07398

2021

• Sarah I. Allec, Manh-Thuong Nguyen, Roger Rousseau, and Vassiliki-Alexandra Glezakou. The role of sub-surface hydrogen on CO₂ reduction and dynamics on Ni(110): An ab initio molecular dynamics study. The Journal of Chemical Physics 2021 155 (4): 044702. DOI: 10.1063/5.0048894