Highlights with ‘batteries’

Screening industrial polymers for lithium–ion batteries electrode materials

Organic polymers are promising electrode materials for lithium ion batteries due to their low solubility, low self-discharge rates, high mechanical strength, great flexibility, superior thermal stability, and versatility. A recent study virtually screens industrial polymers...

Biomimetic anolyte for aqueous redox flow batteries

In two Nature Energy papers, ADF was used to help understand the experiments in an effort to make better Li-ion (non-flammable electrolytes, see paper) and redox flow batteries. The redox flow battery paper focused on...

What to expect at the IDTechEx show?

It is almost time for the IDTechEx show in Berlin! On the 10th and 11th of April, you can find Thomas Soini and Fedor Goumans at stand F14. They are looking forward to meeting you...

New Advanced Tutorial: ReaxFF Parametrization

Our latest advanced tutorial shows how to reparametrize a ReaxFF force field. Follow the tutorial to get hands on with newly developed features in the Amsterdam Modeling Suite: ADFTrain: Create, manipulate, and visualize force field...

Advanced ReaxFF training workshops

We will be holding advanced AMS2018 hands-on workshops in China & Japan, in collaboration with our resellers and local universities. In China we will have two 2-day workshops in Beijing (22+23 October) and Dalian (24+25...

Tutorial: Battery Discharge Voltages with Grand Canonical Monte Carlo / ReaxFF

A brand new advanced ReaxFF tutorial is now available: Learn how you can combine grand canonical monte carlo simulations with ReaxFF and, with just a little bit of PLAMS, calculate discharge voltage profiles. The discussed systems and...

Tutorial: Li-ion diffusion coefficients with ReaxFF

We have set up an advanced tutorial in which we discuss how to calculate Li-Ion diffusion coefficients with ReaxFF in (dense) materials both directly from a trajectory and by means of extrapolation from high temperatures....

A ReaxFF force field for sodium intrusion in graphitic cathodes

A new force field has been developed to study sodium interactions in carbonaceous materials, using the MCFF Optimizer on ADF energies and MDC-q charges. With this force field important processes in sodium ion batteries and aluminium electrolysis...

ReaxFF molecular dynamics simulations on lithium sulfur batteries

Understanding of the structural, and kinetic behavior of the sulfur cathode materials are crucial for designing high performance Li-S batteries. In a recent study, ReaxFF molecular dynamics simulations has been utilized to study sulfur cathode...

ReaxFF: Teflon coating reduces Li-S battery electrolyte decomposition

Lithium released from the anode is a highly exothermic process in lithium-sulfur batteries, and as such can lead to reactions with the electrolyte. In a recent ReaxFF study, the lithium discharge from a single-walled carbon...