Highlights with ‘materials science’

Boron Nitride Nucleation through Chemical Vapor Depostion

Researchers from the University of Newcastle, Australia have used non-equilibrium ReaxFF molecular dynamics simulations to provide the first glimpse showing how boron nitride (BN) nanostructures form during boron oxide chemical vapor deposition (BOCVD) at the...

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...

ReaxFF – Analyze surface reactions

In the ReaxFF development version it is now possible to detect if a molecule is adsorbed to a surface and even distinguish between different adsorbed species. The new species detection allows for an easy tracking of...

Tutorial: epoxy polymers mechanical properties

In a recent study by Matthew S. Radue and coworkers,  experimental and theoretical methods were combined nicely to demonstrate the applicability of the ReaxFF potential for the prediction of mechanical properties of highly cross-linked epoxy polymers....

Visualization of local temperatures and other atomic properties with ADFmovie

Local temperature averaging in ReaxFF ReaxFF (development version r63428) can now calculate atomic temperatures and spatial averages thereof. Atomic temperatures are saved to the trajectories per default whilst the averaging is activated by the presence...

EU Nanotech mission Japan: 14-16 February

See ADF in Action at Nanotech 2018 in Tokyo’s Big Sight! Fedor joins the EU Nanotech/SME cluster mission at the International Nanotechnology Exhibition & Conference. Come and discuss your research challenges and find out how...

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...

Korea workshop: Chemistry & Materials modeling (Daejeon, 9 February)

Bring your laptop to Daejeon to learn hands on how to tackle your chemistry & materials science problems with computational chemistry! After the workshop you will can explore the ADF Modeling Suite further for one...

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....

Benchmark: density functionals and settings for band gaps

Jetsabel Figueroa, MSc. student in the OptoElectronics group at the TU Delft, benchmarked band gap calculations with BAND. During her internship with SCM she made use of the python scripting tool PLAMS (see the script with...