Do you have expertise in both electrochemistry and computational chemistry? Within the Computational Chemistry theme of Van ‘t Hoff institute for Molecular Science (HIMS) at the University of Amsterdam there is a vacancy for an Assistant Professor in the field of computational nanoelectrochemistry.
The research within ANION focuses on nanoscale electrochemical phenomena at different length and time scales in an integrated fashion: from the structure and dynamics of the electrode-electrolyte interface in nanoconfinement to charge transfer and electrocatalysis at the electrode- electrolyte interface in nanoconfinement, which adds reactivity and introduces many non- equilibrium phenomena, including surface restructuring, correlations and fluctuations, and bubble formation. While ANION strives for fundamental understanding by employing carefully designed model systems, the focus is on a limited number of electrochemical conversion processes, namely Li reduction, plating and intercalation, hydrogen evolution/hydrogen oxidation reactions, oxygen evolution, and CO2 reduction, which are all central to practical energy storage applications.
Reliable computational modeling of electrochemical conversion in nanoconfinement under experimental working conditions poses a formidable challenge. There is a great need for more accurate and scalable models for electrochemical systems, in particular for systems that involve electrochemical rearrangements at the interface of a charged electrode material and a dynamic electrolyte medium. In addition, special multiscale techniques and enhanced sampling methods may be required to model large-scale systems and activated processes. The open position focuses on such challenges.
The research field of the assistant professor could be in one of the following topics (not an exhaustive list), which includes both novel methodology and novel applications:
- DFT-molecular dynamics simulations for electrochemical systems, metal surfaces, double layers, and electrolytes
- adaptive hybrid quantum/classical multiscale simulations
- treatment of electrocatalytic reaction networks in complex environments
- development of advanced ensembles for electrochemical simulations, such as grand-canonical molecular dynamics for constant electronic chemical potential modeling and constant-potential molecular dynamics simulations
- “beyond-DFT” methodology to handle larger system sizes and longer time scales (e.g. via machine learning potentials) non-adiabatic electron transfer, and nuclear quantum dynamics of proton transfer and proton-coupled electron transfer (e.g. via path integral molecular dynamics)
- the use of AI and machine learning in general for dealing with the complexity of nanoeletrochemical processes
Next to performing such state-of-art research, the assistant professor will contribute to the educational chemistry curriculum, as well as perform organizational tasks.
