This is a project which is currently making use of HPC facilities at Newcastle University. It is active.
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Understanding redox activity of the organic cathode materials (OEM) in the context of li-ion batteries. The study can be extended to redox flow batteries as well. Performing first principle calculations along with molecular dynamics allows to predict changes in the electron density of lithiated and de-lithiated states of OEMs.
DFT codes for delithiated and lithiated phases of molecules are run using Quantum Espresso (QE). Calculations involve minimizing energy, geometry optimization, predicting redox potentials, and charge analysis. To perform charge analysis on the lithiated molecule, Bader's analysis will be used. In the case of unavailability of inbuilt implementations, other DFT calculators will be run, especially abinit and VASP with the help of ASE (Atomic Simulation Environment). ASE integrates multiple DFT calculators. Data analysis analysis will be done using julia functions QuantumESPRESSO.jl and Plots.jl.
Using tools such as: abinit, quantum espresso, ase, orca, julia