Sustainable composite materials are becoming more sought after and especially the development of novel degradable biocomposites from biological matter is a promising pathway to answering the increasing global demand for sustainable materials. Roumeli et al....
In this 10th video tip of the week, Ole talks about the two thermostats in the AMS MD driver and gives pointers on which thermostat to use and how to set the damping constants.
In this 8th video tip of the week, Ole introduces the ParAMS ReaxFF parametrization challenge. Take a look at the release notes of AMS2022 and the new ParAMS tutorials to see how ParAMS can help...
In this seventh video tip of the week, Ole showcases how to use the new qsGW code in ADF to accurately predict ionization energies without the need to search for a suitable functional. The video...
In this fifth video tip of the week, Ole presents a new and much improved way to calculate diffusion coefficients from molecular dynamics trajectories with AMS2022. Tutorials: Li ion diffusion coefficients, Li ion discharge profile
In various areas of chemistry and material science, ranging from the design of photovoltaic devices to the understanding of photodamaged DNA, the precise calculation of electron attachment and removal energies using the GW method is...
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...
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...
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...
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.