Materials Science and Chemistry

Principal Investigator: Jadran Vrabec , Chair of Thermodynamics and Process Engineering, Technische Universität Berlin

HPC Platform used: Hazel Hen and Hawk of HLRS

Local Project ID: MMHBF2

Computational fluid dynamics (CFD) simulations play an important role in today’s science and technology. Therefore, it is crucial to validate its underlying methods and models. This can be done by experiments or with molecular dynamics (MD) simulations, but in some cases only the latter are applicable. Since MD simulations follow the motion of each molecule individually, they are computationally very demanding, but they rest on an excellent physical basis. In this project, large systems of several hundred million atoms are considered to study the thermo- and hydrodynamic behavior of fluids during shock wave propagation, droplet coalescence and injection. The results are compared to that of macroscopic numerical methods.