Modeling Batteries and Photovoltaics

The Amsterdam Modeling Suite is a powerful computational chemistry tool to study batteries and photovoltaic materials such as dye-sensitized solar cells. The many analysis tools to study charge (transfer), orbital levels, band structure and spectroscopic properties give detailed insight in molecular and material properties to guide innovation.

Recently, ReaxFF has been used study discharge processes including charge carrier diffusion as well as unwanted side reactions in the electrolyte. The newly developed eReaxFF, can treat electrons and holes explicitly to study complex processes in batteries at the atomistic level.

Try for yourself

Key features and benefits:

Tutorial: Simulating discharge voltage profiles with ReaxFF

The discharge process of a LiS battery can be simulated using ReaxFF in a Grand Canonical Monte Carlo scheme. Volume changes upon lithiation are accounted for by using an NSPT-μLischeme. The discharge voltage can be calculated from the total energies of the lithiated compounds.

Tutorial: Battery discharge profiles

Tutorial: Li-Ion Diffusion Coefficients in cathode materials

Li-Ion diffusion coefficients in (dense) cathode materials can be simulated both directly from a trajectory and by means of extrapolation from high temperatures.

Tutorial: Li-Ion diffusion coefficients

Photovoltaics: excited states, charge generation

Download slides on modeling OLED, photovoltaics & battery materials