Master's thesis presentation. Irene is advised by Markus Mühlhäußer and Prof. Dr. Hans-Joachim Bungartz.
Previous talks at the SCCS Colloquium
Irene Angelucci: Implementation of a non-additive three-body potential for Argon in AutoPas
SCCS Colloquium |
Argon is a noble gas with a simple molecular structure that makes it ideal for testing and predicting thermodynamic properties. This can be done using Molecular Dynamics simulation, for which the c++ library AutoPas offers a high-performance application md-flexible. In this work AutoPas is extended to account for custom Argon two-body and three-body interactions. These are used to compute thermodynamic Argon properties, such as its internal energy, pressure and isochoric specific heat capacity. The newly-implemented Argon model outperforms the classic Lennard-Jones and Axilrod-Teller-Muto model from a thermodynamic point of view and produce results in perfect accordance with the National Institute of Standards and Technology. The main limitation of the custom Argon model is its computational performance, which hinders its usage for large systems, especially at high densities.