Computational Scientist
Computational Scientist

Biography

Dr. Anne Chaka is a senior research scientist in the Geochemistry group at Pacific Northwest National Laboratory (PNNL), where she applies computational methods to understand quantum phenomena and chemistry in complex environments. Before coming to PNNL, she was leader of the Computational Chemistry Group at the National Institute of Standards and Technology and head of Computational Chemistry and Physics at the Lubrizol Corporation.

Disciplines and Skills

  • Computational quantum and classical chemical dynamics methods
  • Understanding heat transfer and phonon dynamics at milliKelvin temperatures to improve performance of quantum devices and detectors
  • Ab initio thermodynamics linking quantum properties to macroscale thermodynamics
  • Predicting how chemistry, interfaces, and materials transform with changes in exposure or conditions in their environment, including geological and nuclear
  • Calculating properties of chemicals, minerals, coatings, and materials
  • Aiding interpretation of analytical measurements by calculating spectra and properties of chemical and material structures when no references exist
  • Validation and uncertainty quantification in theoretical methods
  • Measurements of fundamental properties of matter

Education

  • Case Western Reserve University, Doctor of Philosophy, Chemistry
  • Cleveland State University, Master of Science, Clinical Chemistry
  • Oberlin College, Bachelor of Arts with Honors, Chemistry

Affiliations and Professional Service

  • Elected to positions in national and international societies: 
    • American Physical Society (program chair and chair of the Division of Computational Physics),
    • American Chemical Society (National Executive Committee, Physical Chemistry Division),
    • Computational Molecular Science and Engineering Forum of the American Institute of Chemical Engineers (secretary-treasurer),
    • International Society for Theoretical Chemical Physics (Executive Board)
  • Department of Energy Committee of Visitors and Advisory Panels 
    • Chemical Sciences, Geosciences, and Biosciences Division, Chemical Transformations, Basic Energy Sciences
    • Energy Frontier Research Centers and the Joint Center for Artificial Photosynthesis, Basic Energy Sciences
    • Oak Ridge National Laboratory Geosciences Program
    • National Energy Technology Lab Computational Chemistry Merit Review Panel
  • NSF Review Panels, Workshops, Studies
    • Cyberinfrastructure CDI
    • TeraGrid Extension Review Panel
    • XD (Extreme Digital for nation’s supercomputing infrastructure) Review Panel
  • National Academy of Sciences/National Research Council Panels and Workshops
    • Mesoscale Workshop
    • Challenges for the Chemical Sciences in the 21st Century, NAS Workshop on Information & Communications
    • Panel on the Potential Impact of High-End Computing
    • Multiscale Modeling and Optimization, National Academy of Sciences
    • Nanoinformatics 2010 Roadmap and Workshop Executive Committee

Awards and Recognitions

  • Max Planck Society Fellowship in solid-state physics with Matthias Scheffler in Berlin, Germany

Publications

2022

2021

  • Lu Z., N.P. Smith, M.P. Prange, R.A. Bunker, J.L. Orrell, and A.M. Chaka. 2021. "Effect of interfacial structures on phonon transport across atomically precise Si/Al heterojunctions." Physical Review Materials 5, no. 8:086002. PNNL-SA-163751. doi:10.1103/PhysRevMaterials.5.086002
  • Sassi M., A.M. Chaka, and K.M. Rosso. 2021. "Ab Initio Thermodynamics Reveals the Nanocomposite Structure of Ferrihydrite." Communications Chemistry 4, no. 1:134. PNNL-SA-164602. doi:10.1038/s42004-021-00562-7

2020

  • Hu Y., M. Vasiliu, S. Thanthiriwatte, V.E. Jackson, A.M. Chaka, and D.A. Dixon. 2020. "Thermodynamics of Metal Carbonates and Bicarbonates and Their Hydrates for Mg, Ca, Fe, and Cd Relevant to Mineral Energetics." Journal of Physical Chemistry A 124, no. 9:1829-1840. PNNL-SA-150219. doi:10.1021/acs.jpca.9b11741

2019

  • Chaka A.M. 2019. "Quantifying the Impact of Magnesium on the Stability and Water Binding Energy of Hydrated Calcium Carbonates by ab initio Thermodynamics." Journal of Physical Chemistry A 123, no. 13:2908-2923. PNNL-SA-139647. doi:10.1021/acs.jpca.9b00180
  • Wood C.E., O. Qafoku, J.S. Loring, and A.M. Chaka. 2019. "Role of Fe(II) Content in Olivine Carbonation in Wet Supercritical CO2." Environmental Science & Technology Letters 6, no. 10:592-599. PNNL-SA-146347. doi:10.1021/acs.estlett.9b00496

2017

  • Ilton E.S., Y. Du, J. Stubbs, P. Eng, A.M. Chaka, J.R. Bargar, and J.R. Bargar, et al. 2017. "Quantifying Small Changes in Uranium Oxidation States Using XPS of a Shallow Core Level." Physical Chemistry Chemical Physics 19, no. 45:30473-30480. PNNL-SA-128608. doi:10.1039/c7cp05805e
  • Stubbs J., C.A. Biwer, A.M. Chaka, E.S. Ilton, Y. Du, J. Bargar, and P. Eng. 2017. "Oxidative Corrosion of the UO2 (001) Surface by Nonclassical Diffusion." Langmuir 33, no. 46:13189-13196. PNNL-SA-130086. doi:10.1021/acs.langmuir.7b02800

2016

  • Chaka A.M., A.R. Felmy, and O. Qafoku. 2016. "Ab initio thermodynamics of magnesium carbonates and hydrates in water-saturated supercritical CO2 and CO2-rich regions." Chemical Geology 434. PNNL-SA-117665. doi:10.1016/j.chemgeo.2016.04.005

2015

  • Ilton E.S., T.C. Droubay, A.M. Chaka, L. Kovarik, T. Varga, B.W. Arey, and S.N. Kerisit. 2015. "Epitaxial single-crystal thin films of MnxTi1-xO2-d grown on (rutile)TiO2 substrates with pulsed laser deposition: Experiment and theory." Surface Science 632. PNNL-SA-102453. doi:10.1016/j.susc.2014.10.013
  • Stubbs J., A.M. Chaka, E.S. Ilton, C.A. Biwer, M.H. Engelhard, J.R. Bargar, and J.R. Bargar, et al. 2015. "UO2 oxidative corrosion by non-classical diffusion." Physical Review Letters 114, no. 24:246103. PNNL-SA-108810. doi:10.1103/PhysRevLett.114.246103

2014

  • Chaka A.M., and A.R. Felmy. 2014. "Ab Initio Thermodynamic Model for Magnesium Carbonates and Hydrates." Journal of Physical Chemistry A 118, no. 35:7469-7488. PNNL-SA-101712. doi:10.1021/jp500271n
  • Kerisit S.N., A.M. Chaka, T.C. Droubay, and E.S. Ilton. 2014. "Shell Model for Atomistic Simulation of Lithium Diffusion in Mixed Mn/Ti Oxides." Journal of Physical Chemistry C 118, no. 42:24231-24239. PNNL-SA-102922. doi:10.1021/jp506025k