PNNL

Dr. Pauline Simonnin’s research expertise is in understanding self-diffusion behavior in materials and at the interface with clay minerals. She focuses her efforts on using computational methods, such as molecular dynamics and density functional theory, to further current understanding of vacancy-related diffusion mechanisms in alloying materials. Dr. Simonnin also uses ab inito calculations to understand charge transfers inside clay minerals and state-of-the-art simulation techniques to predict energy barriers for species diffusion in superionic conductive materials. In addition, her research interests include clay mineral interaction with the aqueous environment, especially using non-equilibrium molecular dynamics simulations; unraveling the electrostatic field influence on diffusion; and the hydrodynamics of complex multiphase systems.

• Transport properties in materials and at grain boundaries
• Diffusion induced grain boundary migration
• Non-equilibrium transport properties in confined fluid
• Liquid/solid and liquid/liquid interface properties in systems far from equilibrium for effective separations

• Doctor of Science, Chemical Physics, Université Pierre et Marie Curie, aka Paris 6
• Master of Applied Science, Chemical Physics, Université de Strasbourg
• Bachelor of Science, Chemical Physics, Université de Strasbourg

2024

• Taylor, S. D., A. A. Kohnert, S. V. Lambeets, K. H. Yano, E. K. Still, P. G. Simonnin, P. Hosemann, B. P. Uberuaga, T. C. Kaspar, and D. K. Schreiber. 2024. "Directly resolving surface vs. lattice self-diffusion in iron at the nanoscale using in situ atom probe capabilities." Materialia 34: 102078. https://doi.org/10.1016/j.mtla.2024.102078.
• Simonnin, P. G., 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." The Journal of Physical Chemistry C 128 (16): 6927–6940. https://doi.org/10.1021/acs.jpcc.4c00693.
• Guida, C., V. Ramothe, A. Chappaz, P. Simonnin, K. M. Rosso, R.-R. Ding, D. Prieur, A. C. Scheinost, and L. Charlet. 2024. "Revisiting Selenium Interactions with Pyrite: From Adsorption to Coprecipitation." ACS Earth and Space Chemistry 8 (1): 67–78. https://doi.org/10.1021/acsearthspacechem.3c00219.

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 (32): 15757–15765. PNNL-SA-182868. https://doi.org/10.1021/acs.jpcc.3c01783.
• Kerisit, S. N., P. G. Simonnin, M. Sassi, and K. M. Rosso. 2023. "Electric Field Effects on Water and Ion Structure and Diffusion at the Orthoclase (001)–Water Interface." The Journal of Physical Chemistry C 127 (15): 7389–7401. https://doi.org/10.1021/acs.jpcc.2c07563.

2022

• Ramothe, V., L. Charlet, B. Gilbert, P. Simonnin, M. Sassi, and K. M. Rosso. 2022. "Ab initio modeling of H 2 S dissociative chemisorption on Ag (100)." Physical Chemistry Chemical Physics 24 (31): 18751–18763. https://doi.org/10.1039/D1CP05612C.
• 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 (23): 10499–10516. PNNL-SA-166134. https://doi.org/10.1007/s10853-021-06590-x.

2021

• Simonnin, P., D. Song, V. Alexandrov, E. Bylaska, and K. M. Rosso. 2021. “Modeling Electron Transfer in Iron-Bearing Phyllosilicate Minerals.” Computational Modeling in Clay Mineralogy, educational series, I. C. Sainz-Diaz, Ed., 3: 141–174. DOI: 10.14644/AES.003.
• 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: 101982. PNNL-SA-155682. https://doi.org/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 (18): 10150–10158. PNNL-SA-152823. https://doi.org/10.1021/acs.jpcc.0c00260.