Subsurface applications, such as energy storage, are crucial to combat climate change. Novel digital tools, referred to as ‘digital rock’ approaches can help to design these applications safely and sustainable. However, these rely on accurate digitalization methods. In this project, I aim for the development of digitalization workflows reflecting features at the smallest length scale in a representative manner. In large quantities, these small features may impact the characteristics of the entire reservoir and lead to unfavorable processes such as chemical and structural alteration. Their accurate determination is therefore essential to make ‘digital rock’ a practical reality.

Digital Material Technologies for sustainable energy From fuel cells to hydrogen storage – porous materials define the efficiency with which sustainable energy is converted and stored in form of hydrogen. Novel digital tools, referred to as ‘digital material’ technologies can help to design these porous materials and improve their performance. However, these technologies rely on accurate digitalization methods. In this project, I develop digitalization tools reflecting features at molecular level in a representative manner. In large quantities, these small features may impact the behaviour of the hydrogen. Their accurate determination is therefore essential to make ‘digital materials’ a practical reality.

EmPowerED aims to deliver a theoretically informed and empirically validated scalable and integrated systems co-creation approach for carbon-neutral heating that can be tailored to the specific local PED context. It addresses key knowledge gaps in citizen engagement, governance and technology. Our consortium of 11 knowledge institutes and 38 societal partners includes diverse citizen groups, civil society organizations, municipalities, grid operators, housing associations and technology & service providers, united in a community of practice. EmPowerED’s novel systems-design toolbox to co-create local heat solutions for PEDs will be tested in real-life use cases and experiments to ensure usability and capacity building.

Solar energy is one of the important pillars of renewable energy systems. The main challenge in exploitation of solar energy is intermittency on seasonal and daily basis. The solution of intermittency in solar based renewable energy sources is energy storage. A promising thermochemical material (TCM) used for compact heat storage is Magnesium chloride. This is a salt hydrate which absorbs solar energy and disintegrate into lower hydrate form or anhydrous form. From the salt hydrates MgCl2.6H2O is one of the promising materials for thermal heat storage. An important problem is the formation of HCl gas from hydrolysis reaction above a certain temperature range. HCl is highly corrosive and harmful gas which poses challenge for application of Magnesium chloride hydrate as TCM material. Gibbs free energy of a reaction can be used to obtain the equilibrium product distribution offering information on the conditions of HCL formation. Until now Gibbs free energy for Magnesium chloride hydrates are obtained [4] assuming hydrates in gaseous form. Salt hydrates are usually exists in crystalline form. Our intention for this pilot project is to perform DFPT calculations by VASP on GPUs in order to compute the Phonons of salt hydrate crystals and furthermore their Gibbs free energy.