PNNL

Pauline Simonnin is a computational scientist specializing in the transport properties of complex systems. Her core expertise lies in hydrodynamics, where she uses advanced simulation techniques to study phenomena like the viscosity of confined fluids within materials such as clay. She also investigates transport properties in materials, including diffusion in the context of diffusion-induced grain boundary migration in alloys and superionic diffusion in materials like silver sulfide. Additionally, her research explores wetting properties and charge transfer in clay minerals as well as the influence of external fields, such as electric and magnetic fields, on electrolytes, including lanthanides.

• 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

• 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