My computational research aims at Li and Na-ion battery modeling. I am currently investigating thermodynamic and kinetic material properties at the atomic-scale with Density Functional Theory (DFT). In addition, I am simulating the electrochemical behavior of various electrodes at the meso-scale with Phase Field Modeling, a thermodynamic model with strong physical basis developed by our collaborators at MIT. Regarding Lab-work, I am developing a cost-effective, environmental friendly Na-ion aqueous battery for large scale applications aiming at a renewable energy future.
Materials of interest : Li4Ti5O12, TiO2(A), TiO2(H) , (O3)NaTiO2, C14H8O2
Contact : A.Vasileiadis@tudelft.nl