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. The polarizable force field Apple&P specifically targets modeling dynamical properties of electrolytes and ionic liquids.

Try for yourself

• Intercalation potentials
• Voltage Profiles
• Reactions, diffusion and charge mobility with ReaxFF, including explicit electrons via eReaxFF
• Understand solid-electrolyte interface formation and electrolyte decomposition with ReaxFF
• Phase diagrams
• Redox potentials
• Viscosity
• ACKS2: charge equilibration with improved long-range behavior
• Accurate redox potentials with ADF and COSMO(-RS)
• Predict solvation energies, screen solvents for solubility with COSMO-RS
• Partial, local, full densities of states (DOS), band gaps for polymers, surfaces, and bulk
• Efficient relativistic treatments for heavy elements
• Advanced excited state properties (e.g. exciton coupling) for photovoltaics
• Many charge density and bond order analysis: Mulliken, Voronoi, Hirshfeld, CM5, various bond orders, NBO, QT-AIM, MDC
• Charge transport: transfer integrals and NEGF
• Easy visualization and analysis in integrated GUI

Check out our YouTube playlist on modeling battery materials

Slides: modeling battery materials

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

Tutorial

Input files