Development of magnesium batteries

My most interesting scientific project using Marvin involves a collaboration with Dr. Dera’s group from the Hawai’i Institute of Geophysics and Planetology. His group is specialized in mineral physics and the study of extreme materials. Our joint goal is the exploration of ionic liquids infused with magnesium cations, aiming to enhance our understanding and aid in the development of electrolytes for rechargeable magnesium batteries and catalysts involving magnesium. His group performs the experimental measurements while we perform the corresponding theoretical calculations to further investigate the systems. We investigate two different setups, which means that magnesium cations are added to two different ionic liquids. The chemical compositions are listed below:

C₂C₁Im ₁₀(OAc)₁₀ * 4H₂O and Mg₄(OAc)₁₀[C₂C₁Im]₂ * 4H₂O

C₄C₁Im ₁₀(OAc)₁₀ * 4H₂O and Mg₄(OAc)₁₀[C₄C₁Im]₂ * 4H₂O

We are mostly interested in the structural changes that occur due to the addition of the magnesium cations. We used Marvin to perform ab initio molecular dynamics simulations (AIMDs) of the systems, applying the quantum chemistry and solid state physics software package CP2K. AIMD simulations are a tool for modelling dynamic processes as molecular dynamics with the accuracy offered by quantum chemistry. In an AIMD simulation, the starting point is a simulation box containing the molecules of the system. The force acting on each atom is calculated. Using the calculated forces, the atoms are moved. By repeating this step, we obtain a trajectory containing the positions and velocities of all atoms at each time step. This project is very interesting since the improvement of batteries is becoming more and more important due to the fight against climate change. The project is still very young, so we are in the middle of evaluating the simulated systems.