Glass-Box Molekulardynamische Simulationen zur Vermittlung der van der Waals-WechselwirkungGlass-box molecular dynamics simulation for teaching the van der Waals interaction

Molecular dynamics simulation is a widespread method, which provides insights into the submicroscopic level of many-particle systems and allows the calculation of macroscopic and structural properties. It can also be useful for teaching interactions and the resulting molecular processes. Dealing with the question how such a simulation works can contribute to the understanding of chemical content. This "how" requires a confrontation with the simulation method and the molecular model based on open program codes. Within such glass-box simulation, the code is part of the treatment of the chemical content. In this context, computational thinking is used to explain molecular processes with algorithms. In this paper, the van der Waals interaction, the velocity distribution as well as the structure of fluids and solids are treated. Besides the visualization of submicroscopic processes, this approach contributes to the knowledge of the nature of models. Finally, programming skills are of great importance in natural sciences and students should be made aware of the related possibilities.