Highlights with ‘materials science’

Reactive Grand-Canonical Monte Carlo Simulations for Modeling Hydration of MgCl2

Modeling the sorption of gas molecules in densely packed bulk material can be a challenging task with standard molecular modeling methods like Molecular Dynamics (MD) or Monte Carlo (MC). This is especially true when the...

Automated redox potentials assessment of dyes for photelectrochemical cells

Dye-sensitized photoelectrochemical cells (DS-PEC) are promising systems for sustainable fuel production. A great advantage for their design is the modularity of these systems. In particular, it is of interest to tune the dye’s optical and...

Thermal and mechanical properties of Ni-Cr alloys with ReaxFF

Understanding the temperature-dependent mechanical strength and physical properties such as elastic constants and the thermal response is essential for the applications of metallic alloys. While ReaxFF force fields for transition metals have been successfully applied...

ReaxFF videos on polymer properties: CTE, Tg

Have a look at these two new videos demonstrating the tutorials for modeling the glass transition temperature and the thermal expansion coefficients of thermoset polymers.

Strategic partnership Kebotix and SCM to accelerate materials innovation

To boost our materials discovery solutions, we join forces with Kebotix, experts in secure, scalable, AI-accelerated workflows (press release). SCM and Kebotix are developing an integrated software platform to enable researchers to develop new and...

Video: LiS battery discharge profiles with ReaxFF-GCMC

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...

Photoinduced Electron Injection in a Fully Solvated Dye-Sensitized TiO2 Photoanode

Dye-Sensitized Solar Cells (DSSCs) and Dye-Sensitized Photoelectrochemical Cells (DSPECs) have attracted much interest in recent years for solar energy conversion. To fulfil the potential of these devices, their chemical stability and efficiency should be understood...

Chemistry & Materials Modeling workshop for TU Delft: 21 + 22 January 2021

Program, slides, input &output files Slides and relevant files will be made available for download from links in the program below. The zip files containing input, output & result files can be a few MB....

SiC as anode material for sodium ion batteries – a DFT study

Rechargeable sodium-ion batteries (NIB) are similar in function to the widely used lithium-ion batteries (LIB), however, NIBs are comparatively cheaper, safer and use the more abundant Na+ as charge carrier. Battery performance strongly depends on...

Solid electrolyte interface formation in lithium-ion batteries with ReaxFF

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...