My contribution
I use DFT and molecular dynamics to connect molecular coordination with ion transport and electrolyte stability. My contributions to two Angewandte Chemie studies include simulation data, analysis, validation, and scientific writing.
The 2025 study examines fluorine-free weakly coordinating solvents. The 2026 study investigates heat-transfer fluids as co-diluents in localized high-concentration electrolytes; I am a co-first author of that paper.
Model and measurement
The figure compares experimental conductivity with Onsager estimates from molecular-dynamics trajectories. It is a thesis comparison associated with the 2025 study, rather than a reproduction of a publisher figure.
The simulations capture parts of the concentration dependence but do not reproduce every experimental trend. Each composition has one trajectory; the plotted uncertainty describes sensitivity across the lag-time window, not an uncertainty estimated from independent replicas.
Research approach
I combine electronic-structure calculations with liquid-state simulation and analysis of coordination, clustering, diffusion, and collective transport. The purpose is to understand which molecular descriptors explain a measured property, and where the model stops being reliable.
