Sarah Allec

Sarah Allec

Computational Scientist, Ph.D.

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Sarah Allec
PhD in Materials Science & Engineering
B.S. in Applied Mathematics (Physics)

I am currently a postdoc in the Basic & Applied Molecular Foundations Group at the Pacific Northwest National Laboratory. My research focuses on the computational study of CO2 capture and catalysis.

I received my B.S. in Applied Mathematics (emphasis in Physics) from UC Riverside in 2015. I then joined UC Riverside’s Materials Science & Engineering graduate program in the Nanoscale & Mesoscale Energy Materials Research Group. After completing my M.S., I joined Peter A. Greaney’s Computational Materials Group to finish my PhD. The focus of my dissertation was the atomistic modeling of amorphous materials, particularly amorphous metal oxides and water-in-salt electrolytes.

In my research, I combine atomistic modeling, both at the electronic (quantum) and atomic (classical) level, with machine learning methods. I am excited and passionate about developing new ways to solve novel problems in materials science and chemistry in silico in order to accelerate scientific discovery.

Professional Credentials

PhD in Materials Science &
Engineering

  • University of California Riverside
  • Thesis: Atomistic Modeling of Amorphous Materials
  • Advisor: Dr. Peter Alex Greaney
  • Fellowships: NSF Graduate Research Fellowship (2018-2020)

M.S. in Materials Science &
Engineering

  • University of California Riverside
  • Advisor: Dr. Bryan M. Wong
  • Fellowships: NASA MIRO FIELDS Graduate Student Fellowship (2016-2017), NSF Graduate Research Fellowship (2017-2018)

B.S. in Applied Mathematics
(Physics)

  • University of California Riverside
  • Graduated summa cum laude
  • Scholarships: Regents Scholarship (2011-2015)

Publications

Sarah Allec - Publications

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, 7, 12453-12466 (2022), DOI: https://doi.org/10.1021/acsomega.1c07398

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.” Journal of Chemical Physics, 155, 044702 (2021), DOI: https://doi.org/10.1063/5.0048894.

Chong Zhang, Woochul Shin, Liangdong Zhu, Cheng Chen, Joerg C. Neuefeind, Yunkai Xu, Sarah I. Allec, Cong Liu, Zhixuan Wei, Aigerim Daniyar, Jia-Xing Jiang, Chong Fang, P. Alex Greaney, and Xiulei Ji, “The Electrolyte Comprising More Robust Water and Superhalides Transforms Zn-Metal Anode Reversibly and Dendrite-Free.” Carbon Energy, 3, 339-348 (2020), DOI: https://doi.org/10.1002/cey2.70.

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Contact

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Sarah Allec - Publications

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, 7, 12453-12466 (2022), DOI: https://doi.org/10.1021/acsomega.1c07398

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.” Journal of Chemical Physics, 155, 044702 (2021), DOI: https://doi.org/10.1063/5.0048894.

Chong Zhang, Woochul Shin, Liangdong Zhu, Cheng Chen, Joerg C. Neuefeind, Yunkai Xu, Sarah I. Allec, Cong Liu, Zhixuan Wei, Aigerim Daniyar, Jia-Xing Jiang, Chong Fang, P. Alex Greaney, and Xiulei Ji, “The Electrolyte Comprising More Robust Water and Superhalides Transforms Zn-Metal Anode Reversibly and Dendrite-Free.” Carbon Energy, 3, 339-348 (2020), DOI: https://doi.org/10.1002/cey2.70.

Jon M. Matxain, Jesus M. Ugalde, Vladimiro Mujica, Sarah I. Allec, Bryan M. Wong, and David Casanova, “Chirality Induced Spin Selectivity of Photoexcited Electrons in Carbon-Sulfur [n]Helicenes.” ChemPhotoChem, 3, 770-777 (2019), DOI: https://doi.org/10.1002/cptc.201900128.

Sarah I. Allec, Yijing Sun, Jianan Sun, Chia-en A. Chang, and Bryan M. Wong, “Heterogeneous CPU+GPU-Enabled Simulations for DFTB Molecular Dynamics of Large Chemical and Biological Systems.” Journal of Chemical Theory and Computation, 15, 2807-2815 (2019), DOI: https://doi.org/10.1021/acs.jctc.8b01239.

Sarah I. Allec, Anshuman Kumar, and Bryan M. Wong, “Linear-Response and Real-Time, Time-Dependent DFT for Predicting Optoelectronic Properties of Dye-Sensitized Solar Cells.” Dye Sensitized Solar Cells, 171-201 (2019), DOI: https://doi.org/10.1016/B978-0-12-814541-8.00005-7.

Yue Cao, Haiping Wu, Sarah I. Allec, Bryan M. Wong, Dai-Scott Nguyen, and Chao Wang, “A Highly Stretchy, Transparent Elastomer with the Capability to Automatically Self-Heal Underwater.” Advanced Materials, 30, 1804602 (2018), DOI: https://doi.org/10.1002/adma.201804602.

Yue Cao, Timothy G. Morrissey, Eric Acome, Sarah I. Allec, Bryan M. Wong, Christoph Keplinger, and Chao Wang, “A Transparent, Self-Healing, Highly Stretchable Ionic Conductor.” Advanced Materials, 29, 1605099 (2017), DOI: https://doi.org/10.1002/adma.201605099

Sarah I. Allec and Bryan M. Wong, “Inconsistencies in the Electronic Properties of Phosphorene Nanotubes: New Insights from Large-Scale DFT Calculations.” Journal of Physical Chemistry Letters, 7, 4340-4345 (2016), DOI: https://doi.org/10.1021/acs.jpclett.6b02271.

Sarah I. Allec, Niranjan V. Ilawe, and Bryan M. Wong, “Unusual Bandgap Oscillations in Template-Directed π-Conjugated Porphyrin Nanotubes.” Journal of Physical Chemistry Letters, 7, 2362-2367 (2016), DOI: https://doi.org/10.1021/acs.jpclett.6b01020li.