News & Events

22.05.2019

Adressing the nuclear and electronic structure of weakly bonded Interfaces

Weakly bonded systems composed by organic constituents are ubiquitous in nature and nowadays also in technological applications. In particular, the use of organic components interfaced with inorganic materials offers the possibility of enhancing the efficiency and versatility of devices. One aspect that hinders advances in this field is the lack of understanding about how the electronic and atomic degrees of freedom cooperate or compete to yield the desired interface properties. From a theoretical perspective, addressing these systems involves efforts in finding the relevant structural motifs, evaluating their dynamical evolution and evaluating the associated electronic properties. These tasks are especially challenging in these systems due to the large conformational space they can explore at finite temperatures, and the inherent anharmonicity of their intra and intermolecular interactions. In this talk, I will discuss our recent efforts to address the challenges mentioned above, based on density functional theory and ab initio molecular dynamics simulations. I will present strategies for conformational space sampling of organic/inorganic interfaces, techniques to include anharmonicity in vibrational fingerprints, and our recent methodological developments that allow the inclusion quantum nuclear effects in high-dimensional systems using path integral molecular dynamics.
Ort: H0.09, Am Schwarzenberg-Campus 5, TUHH
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22.05.2019

Mercedes GLC F-Cell - Vehicle technology and own experiences in daily driving" and "Metal hydride tank for passenger cars – Challenges and status of the H2HybridTank Project

Since April 2019, HZG has leased a Mercedes GLC F-Cell as a replacement of the former hydrogen powered car, a Mercedes B-Class F-Cell (built in 2009). We report the technical data of the new GLC F-cell and own experiences during daily operation of the vehicle.

A significant drawback of the GLC F-Cell is the relatively small 700 bar pressurised hydrogen tank, containing at maximum 4.4 kg of hydrogen. Practically the car reaches a driving range of only 300 km. How the capacity of the car tank could be significantly increased at less than a 10th of the charging pressure by use of metal hydrides, and which challenges have to be met during development of a tank concept suitable for a passenger car, is demonstrated by the recent developments in the H2HybridTank project.

If requested, the talk can be given in English.
Ort: Lecture Hall G27, HZG
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