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Pauline Simonnin
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Diffusion under confinement: Hydrodynamic finite-size effects in simulation
P Simonnin, B Noetinger, C Nieto-Draghi, V Marry, B Rotenberg
Journal of chemical theory and computation 13 (6), 2881-2889, 2017
1072017
Mineral-and ion-specific effects at clay–water interfaces: structure, diffusion, and hydrodynamics
P Simonnin, V Marry, B Noetinger, C Nieto-Draghi, B Rotenberg
The Journal of Physical Chemistry C 122 (32), 18484-18492, 2018
472018
Atomic diffusion, segregation, and grain boundary migration in nickel-based alloys from molecular dynamics simulations
P Simonnin, DK Schreiber, BP Uberuaga, KM Rosso
Materials Today Communications 35, 105768, 2023
162023
Phase Transition and Liquid-like Superionic Conduction in Ag2S
P Simonnin, M Sassi, B Gilbert, L Charlet, KM Rosso
The Journal of Physical Chemistry C 124 (18), 10150-10158, 2020
162020
Predicting the temperature dependence of self-diffusion behavior in Ni-Cr alloys via molecular dynamics
P Simonnin, DK Schreiber, KM Rosso
Materials Today Communications 26, 101982, 2021
112021
Electric Field Effects on Water and Ion Structure and Diffusion at the Orthoclase (001)–Water Interface
SN Kerisit, PG Simonnin, M Sassi, KM Rosso
The Journal of Physical Chemistry C 127 (15), 7389-7401, 2023
82023
The effect of Cr alloying on defect migration at Ni grain boundaries
BP Uberuaga, P Simonnin, KM Rosso, DK Schreiber, M Asta
Journal of Materials Science 57 (23), 10499-10516, 2022
82022
Selective atomic sieving across metal/oxide interface for super-oxidation resistance
S Li, L Yang, J Christudasjustus, NR Overman, BD Wirth, ML Sushko, ...
Nature Communications 15 (1), 6149, 2024
62024
Revisiting Selenium Interactions with Pyrite: From Adsorption to Coprecipitation
C Guida, V Ramothe, A Chappaz, P Simonnin, KM Rosso, RR Ding, ...
ACS Earth and Space Chemistry 8 (1), 67-78, 2023
52023
Structure and Dynamics of Aqueous Electrolytes at Quartz (001) and (101) Surfaces
PG Simonnin, SN Kerisit, E Nakouzi, TC Johnson, KM Rosso
The Journal of Physical Chemistry C 128 (16), 6927-6940, 2024
12024
Ab initio modeling of H 2 S dissociative chemisorption on Ag (100)
V Ramothe, L Charlet, B Gilbert, P Simonnin, M Sassi, KM Rosso
Physical Chemistry Chemical Physics 24 (31), 18751-18763, 2022
12022
A spline-based method to obtain spatially dependent viscosity in confined flows
B Palmer, P Simonnin, J Chun
2025
Structure and Collective Transport Dynamics of Ln3+ Ions Under an External Field: Insights from Non-Equilibrium Molecular Simulations
P Simonnin, B Palmer, C Mundy, G Schenter, V Prabhakaran, J Chun
Bulletin of the American Physical Society, 2024
2024
Directly resolving surface vs. lattice self-diffusion in iron at the nanoscale using in situ atom probe capabilities
SD Taylor, AA Kohnert, SV Lambeets, KH Yano, EK Still, PG Simonnin, ...
Materialia 34, 102078, 2024
2024
Quantifying the Impact of Electric Fields on the Local Structure and Migration of Potassium Ions at the Orthoclase (001) Surface
M Sassi, SN Kerisit, PG Simonnin, BA Legg, E Nakouzi, Y Zhu, ...
The Journal of Physical Chemistry C 127 (32), 15757-15765, 2023
2023
Advances in Understanding the Dynamics of Electrical Polarization Response at Mineral/Water Interfaces
KM Rosso, B Legg, Y Zhu, S Kerisit, E Nakouzi, P Simonnin, M Sassi, ...
AGU Fall Meeting Abstracts 2022, B53B-06, 2022
2022
Transverse Electron Exchange Pathways in Nontronite from First Principles
P Simonnin, H Dong, A Neumann, KM Rosso
Goldschmidt2021• Virtual• 4-9 July, 2021
2021
Reduction of Selenate in contact with Pyrite [100]: a DFT ab-initio study
V Ramothe, P Simonnin, B Gilbert, KM Rosso, L Charlet
Goldschmidt2021• Virtual• 4-9 July, 2021
2021
Transport de fluides dans les nanopores: des modèles moléculaires aux modèles continus
P Simonnin
Université Pierre et Marie Curie-Paris VI, 2017
2017
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