MATERIALS SCIENCE AND CHEMISTRY

Materials Science and Chemistry

Principal Investigator: Heiko Briesen, Ekaterina Elts, Anthony Reilly , Chair of Process Systems Engineering, Technical University of Munich (Germany)

HPC Platform used: SuperMUC and SuperMUC-NG of LRZ

Local Project ID: pr58la

Solution crystallization and dissolution are of fundamental importance for science and industry. In this project, molecular dynamics simulations were used to study these processes at the molecular scale. By following the motion of molecules towards and away from the crystal surface over short periods of time the intrinsic kinetic behavior that governs the growth and dissolution can be extracted. The obtained information is then used for parametrization of other methods such as kinetic Monte Carlo and continuum simulations to study the dynamics of the crystal surface from the nanoscale up to the microscale and beyond, where the theoretical results would be industrially relevant and easily comparable to experimental results.

Materials Science and Chemistry

Principal Investigator: Karsten Reuter , Lehrstuhl für Theoretische Chemie, Technische Universität München

HPC Platform used: JUWELS of JSC

Local Project ID: tmcscat

As most notorious greenhouse gas, CO2 emissions prevail as high as about 364 million tons carbon with the concentration reaching over 400 ppm in the atmosphere. A drastic reduction of CO2 is urgently necessary for sustainable growth and to fight climate change. The electrochemical reduction of CO2 (CO2RR) is a promising approach to utilize renewable electricity to convert CO2 into chemical energy carriers at ambient conditions and in small-scale decentralized operation. Researchers from Technical University of Munich have employed an active-site screening approach and proposed carbon-rich molybdenum carbides as a promising CO2RR catalyst to produce methanol.

Materials Science and Chemistry

Principal Investigator: Karsten Reuter , Lehrstuhl für Theoretische Chemie, Technische Universität München

HPC Platform used: JUWELS of JSC

Local Project ID: LMcat

It is well-known that the catalytic properties of metals may extend beyond their melting point. Recently, this has been exploited to grow high-quality 2D materials such as graphene. To improve our understanding of the growth mechanism on liquid metal catalysts, researchers at the Technical University of Munich have employed a multi-scale modelling approach. Here, detailed simulations of various building blocks for the final graphene sheet such as simple hydrocarbons and smaller graphene flakes on solid and liquid Cu surfaces have been carried out. The insights from these simulations were then used to propose a mesoscopic model for the dynamics of graphene growth on molten Cu based on capillary and electrostatic interactions.