Investigation of the loading and unloading process in a hydrogen storage material based on the complementary use of simulations and neutron scattering measurements
To fight against global climate change, the hydrogen economy has emerged as a possible solution, which faces several challenges. One of these challenges is hydrogen storage. In this work, the use of complex metal hydride was investigated as a possible solution for storing hydrogen. The investigation was mainly performed nanoscopic length scale through the complementary use of simulations and in situ SANS measurements. Several methodical challenges were encountered during the journey, mostly related to the calculation of scattering patterns from simulations. These challenges were an anomalous effect in the calculated scattering pattern due to the finite size of the simulation box, analytical calculation of scattering patterns from continuum simulation, computational efficiency of software Sassena, and calculation of in-situ SANS data from simulations. To solve these challenges, several methods were developed. The developed methods were used to investigate the hydrogen storage process at the nanoscopic length scale, which revealed gas entrapment at the nanoscopic level. The dynamics at the nanoscopic length scale were also investigated, and the phenomenological reasons behind different features appearing in the measured data were explained. The effect of nanoscopic phenomena on engineering length scale measurements was also investigated for the chosen system. Based on the outcome of this thesis a multiscale simulation of the hydrogen storage process of the hydrogen storage process can be created in the future. In addition, the methods developed in this work will provide a framework for evaluating neutron scattering data using simulations in future.
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