Materials Scientist
Materials Scientist

Biography

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.

Research Interest

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

Education

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

Publications

2025

  • Allec S.I., and M.A. Ziatdinov. 2025. "Active and transfer learning with partially Bayesian neural networks for materials and chemicals." Digital Discovery 4, no. 5:1284-1297. PNNL-SA-207143. doi:10.1039/D5DD00027K

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
  • Leclaire J., D.J. Heldebrant, K. Grubel, J. Septavaux, M. Hennenbelle, E.D. Walter, and Y. Chen, et al. 2024. "Tetrameric self-assembling of water-lean solvents enables carbamate anhydride-based CO2 capture chemistry." Nature Chemistry 16, no. 7:1160 - 1168. PNNL-SA-186388. doi:10.1038/s41557-024-01495-z

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
  • Ma R., C.R. O'Connor, G.B. Collinge, S.I. Allec, M. Lee, and Z. Dohnalek. 2023. "The Role of Surface Hydroxyls in the Mobility of Carboxylates on Surfaces: Dynamics of Acetate on Anatase TiO2(101)." The Journal of Physical Chemistry Letters 14, no. 10:2542-2550. PNNL-SA-180880. doi:10.1021/acs.jpclett.3c00175

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
  • Guo M.F., G.B. Collinge, S.I. Allec, R.J. Rousseau, C.O. Brady, H. Wang, and J.L. Male. 2022. Stable Catalysts for Combined Dry and Steam Reforming of Methane and Carbon Dioxide. PNNL-32738. Richland, WA: Pacific Northwest National Laboratory. Stable Catalysts for Combined Dry and Steam Reforming of Methane and Carbon Dioxide
  • Kollias L., G.B. Collinge, D. Zhang, S.I. Allec, P. Gurunathan, G. Piccini, and S.F. Yuk, et al. 2022. "Assessing entropy for catalytic processes at complex reactive interfaces." In Annual Reports in Computational Chemistry, edited by D.A. Dixon. 3 - 51. Amsterdam:Elsevier. PNNL-SA-174077. doi:10.1016/bs.arcc.2022.09.004

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 
  • Nguyen M., K. Grubel, D. Zhang, P.K. Koech, D. Malhotra, S.I. Allec, and R.J. Rousseau, et al. 2021. "Amphiphilic Water-Lean Carbon Capture Solvent Wetting Behavior through Decomposition by Stainless-Steel Interfaces." ChemSusChem 14, no. 23:5283-5292. PNNL-SA-163590. doi:10.1002/cssc.202101350