Laboratory of Engineering Thermodynamics (LTD)

Job Offers - Research Positions

Optimization of the energy efficiency of molecular simulations

High Performance Computing (HPC) has become an important tool in science and industrial research and development. As a consequence, the energy consumption of HPC has increased rapidly, which leads to a significant impact on the environment, especially by CO2 emissions. An optimization of the sustainability of HPC has hardly taken place so far. Hence, there is a high potential for improvements in this area. The goal of this research project is to explore this potential for molecular simulations, which are an important branch of HPC. Within the project, you will also do hand-on work in molecular simulations in thermodynamics, so that the results from the project can be implemented and tested directly. Your work will be based on an analysis of the state-of-the art, including a comprehensive energetic analysis of different types of molecular simulations. This will be used for identifying measures for increasing the energy efficiency and sustainability of molecular simulations. Your work will not only be limited to computational considerations, but will also include modeling aspects, the influence of physical and numerical algorithms, as well as data evaluation and long-term data storage. In all this, the trade-off between the benefits and the efforts will have to be considered.

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