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Staff information

Pauline Simonnin

Chemical Physics Theory Team
Computational Scientist
Pacific Northwest National Laboratory
PO Box 999
MSIN: J7-10
Richland, WA 99352

PNNL Publications

2024

  • Li S., L. Yang, J. Christudasjustus, N.R. Overman, B.D. Wirth, M.L. Sushko, and P. Simonnin, et al. 2024. "Selective atomic sieving across metal/oxide interface for super-oxidation resistance." Nature Communications 15, no. _:Art. No. 6149. PNNL-SA-199966. doi:10.1038/s41467-024-50576-7
  • Simonnin P., S.N. Kerisit, E. Nakouzi, T.C. Johnson, and K.M. Rosso. 2024. "Structure and dynamics of aqueous electrolytes at quartz (001) and (101) surfaces." Journal of Physical Chemistry C 128, no. 16:6927-6940. PNNL-SA-194870. doi:10.1021/acs.jpcc.4c00693
  • Taylor S.D., A. Kohnert, S.M. Lambeets, K.H. Yano, E.K. Still, P.G. Simonnin, and P. Hosemann, et al. 2024. "Directly resolving surface vs. lattice self-diffusion in iron at the nanoscale using in situ atom probe capabilities." Materialia 34, no. _:Art. No. 102078. PNNL-SA-195013. doi:10.1016/j.mtla.2024.102078

2023

  • Sassi M., S.N. Kerisit, P. Simonnin, B.A. Legg, E. Nakouzi, Y. Zhu, and T.C. Johnson, et al. 2023. "Quantifying the impact of electric fields on the local structure and migration of potassium ions at the orthoclase (001) surface." Journal of Physical Chemistry C 127, no. 32:15757-15765. PNNL-SA-182868. doi:10.1021/acs.jpcc.3c01783
  • Simonnin P., D.K. Schreiber, B.P. Uberuaga, and K.M. Rosso. 2023. "Atomic Diffusion, Segregation, and Grain Boundary Migration in Nickel-Based Alloys from Molecular Dynamics Simulations." Materials Today Communications 35. PNNL-SA-176822. doi:10.1016/j.mtcomm.2023.105768

2022

  • Uberuaga B.P., P. Simonnin, K.M. Rosso, D.K. Schreiber, and M. Asta. 2022. "The effect of Cr alloying on defect migration at Ni grain boundaries." Journal of Materials Science 57, no. 23:10499-10516. PNNL-SA-166134. doi:10.1007/s10853-021-06590-x

2021

  • Simonnin P., D.K. Schreiber, and K.M. Rosso. 2021. "Predicting the temperature dependence of self-diffusion behavior in Ni-Cr alloys via molecular dynamics." Materials Today Communications 26. PNNL-SA-155682. doi:10.1016/j.mtcomm.2020.101982

2020

  • Simonnin P., M. Sassi, B. Gilbert, L. Charlet, and K.M. Rosso. 2020. "Phase Transition and Liquid-like Superionic Conduction in Ag2S." Journal of Physical Chemistry C 124, no. 18:10150-10158. PNNL-SA-152823. doi:10.1021/acs.jpcc.0c00260

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