Koen Heijmans

TL;DR: In this article, a transferable force field for MgCl2 and CaCl2 is proposed and used to investigate the heat and mass transport for the salt hydrates.

TL;DR: In this paper, a ReaxFF force field was developed to describe stable CaCl 2 · n H 2 O structures, accurate descriptions of crystal surface energies, and multiple material indicators like charges, reaction enthalpies, and radial distribution functions.

TL;DR: In this article, a Gibbs ensemble Monte Carlo (GEMC-ReaxFF) approach was used to predict the VLE of CO2 and H2O, which is capable of not only modeling bond breaking and formation in reactive environments but also predicting their VLEs at saturation conditions.

TL;DR: In this article, a short overview of the molecular dynamics (MD) method and how it can be used to model the water splitting process in photoelectrochemical hydrogen production is provided. And the current state-of-the-art where further developments will be needed for better utilization of MD techniques in the field of water splitting.

TL;DR: In this article, the thermal boundary resistance (TBR) of two solids in contact is measured using Reactive force field molecular dynamics (ReaxFF MD) and a phenomenological theory (PT), predicting the temperature discontinuity at the interface.