Check out the latest advanced tutorial video by Ole on modeling the battery discharge process. The discharge process of a LiS battery is simulated using ReaxFF in a Grand Canonical Monte Carlo scheme. Volume changes...
The adsorption and intercalation of ions from the electrolyte into the interlayers of the electrode material is a key process in electrochemical energy storage. It is described by two adsorption extremes: 1) adsorption involving mainly...
Halide perovskites have attracted enormous attention over the recent years. The combination of their high conversion efficiencies, low production costs, and ease of fabrication make them ideal candidates for use in solar cell technology. Despite...
The SCM team is happy to announce the 2021.1 release of the Amsterdam Modeling Suite. This release features new potential energy surface exploration tools to automatically locate minima, transition states, and binding sites with all...
The SCM team is proud to present the Amsterdam Modeling Suite 2020. Read the release notes for more details. A fast G0W0 and RPA implementation is available in ADF. Furthermore, ADF has been fully integrated...
Biodegradable polymers with elastic properties have gained tremendous attention in the field of tissue engineering. Polyesters are prevalent biomaterials used for fabricating scaffolds for bone tissues. Recently, the reactivity of hexanediol-co-citric acid was studied using...
Lithium-ion batteries (LIBs) are widely used in most portable chargeable electronics, such as laptops and cell phones, but also in electric vehicles. An essential part of LIBs is the solid electrolyte interface (SEI) which is...
Researchers who are building new reactive force fields will benefit from the command line ReaxFF utils. They could also enjoy the graphical user interface tool ADFtrain, which helps to set up training data for ReaxFF...
A molecular device, which is both mechanically and electronically stable under operating conditions at room temperature has recently been developed. In the report in Nature Nanotechnology, researchers from Switzerland, the Netherlands, the UK, and Israel...
Their delivery power awakens In a recent combined experimental and computational study, it was shown that ReaxFF can realistically describe functonalized gold nanoparticles to understand and predict antibiotic release. This proves great promise for simulations...