Highlights with ‘materials science’

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...

Controlled doping of organic semiconductors

The process of electrical doping, or charge transfer in general terms, was used in the early stages of developing organic electronics when conducting polymers were first discovered. Since then it has been largely unexplored in stark contrast...

Hydrogen embrittlement of steels: a ReaxFF study

Hydrogen embrittlement substantially decreases the mechanical strength of metallic systems, such as carbon steels, often leading to catastrophic failures in these materials. This is a particular problem for materials exposed to hydrogen, in particular the...

Characterizing aqueous cysteine in bulk and at the surface

Reactive molecular dynamics simulations (ReaxFF) and X-ray photoelectron spectroscopy were used to investigate both the bulk and the surface distribution of cysteine species in aqueous solution. Experimentally, the protonation state of cysteine, which in water...

Cysteine nanodroplet on a titania surface

Molecular Dynamic simulations based on a reactive force field (ReaxFF) have been shown to be the most appropriate method to characterize the adsorption of droplets of cysteine molecules on TiO2 rutile (110) slabs producing results...

Closing the band gap in 2D semiconductors

Relativistic periodic DFT calculations show that the band gap of single-layer transition-metal dichalcogenides (MoWSeS) are reduced by high external electric fields. MoS2 and MoSe2 become metallic at fields of 6.5 V Å−1 and 4.5 V...

Oriented Attachment of TiO2 Nanocrystals

The growth of TiO2 nano-particles has been studied with reactive molecular dynamics (ReaxFF) by researchers from Penn State. While in vacuum the particles aggregate in the orientation of approach, in aqueous phase the nanocrystals have...

Water adsorption and dissociation on titania surfaces with ReaxFF

Researchers from Penn State studied the adsorption and dissociation of water on various anatase surfaces and rutile (110) at various coverages with a newly developed reactive force field. The reactive MD calculations agree with previous...