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A recent alternative for hydrogen transportation as a mixture with natural gas is blending it into natural gas pipelines. However, hydrogen embrittlement of material is a major concern for scientists and gas installation designers to avoid…
The synthesis of the high-$T_c$ superhydride CaH$_6$ has stimulated significant interest in understanding synthesis pathways for metastable hydrides. However, the microscopic mechanisms governing such hydrogenation reactions remain poorly…
The Earth's mantle transition zone (MTZ) is widely recognized as a major water reservoir, exerting significant influence on the planet's water budget and deep cycling processes. Here, we employ crystal structure prediction and…
The production of hydrogen fuels, via water splitting, is of practical relevance for meeting global energy needs and mitigating the environmental consequences of fossil-fuel-based transportation. Water photoelectrolysis has been proposed as…
Underground hydrogen storage (UHS) in geological formations is a promising technology for large-scale hydrogen energy storage. Although lessons were learned from similar studies, including geological carbon sequestration and underground gas…
To control a dynamical system it is essential to obtain an accurate estimate of the current system state based on uncertain sensor measurements and existing system knowledge. An optimization-based moving horizon estimation (MHE) approach…
Hydrogen is a promising energy carrier that can push forward the energy transition because of its high energy density (142 MJ kg-1), variety of potential sources, low weight and low environmental impact, but its storage for automotive…
Renewable hydrogen storage in salt caverns requires fast injection and production rates to cope with the imbalance between energy production and consumption. Such operational conditions raise concerns about the mechanical stability of salt…
Magnesium hydride (MgH$_2$) has been widely studied for effective hydrogen storage. However, its bulk desorption temperature (553 K) is deemed too high for practical applications. Besides doping, a strategy to decrease such reaction energy…
The observation of superconductivity in hydride-based materials under ultrahigh pressures (for example, H$_3$S and LaH$_{10}$) has fueled the interest in a more data-driven approach to discovering new high-pressure hydride superconductors.…
Gas hydrates are systems of prime importance. In particular, hydrogen hydrates are potential materials of icy satellites and comets, and may be used for hydrogen storage. We explore the H2O-H2 system at pressures in the range 0-100 GPa with…
The complexity of the topological and combinatorial configuration space of MXenes can give rise to gigantic design challenges that cannot be addressed through traditional experimental or routine theoretical approaches. To this end, we…
Hydrogen is key in reducing greenhouse gas emissions in materials production. At the same time, it significantly affects mechanical properties, often causing unwanted embrittlement. However, rather than solely addressing these…
We present extensive molecular dynamics (MD) simulations investigating numerous candidate crystal structures for hydrogen in conditions around the present experimental frontier (400GPa). Spontaneous phase transitions in the simulations…
An ideal material for on-board hydrogen storage must release hydrogen at practical temperature and pressure and also regenerate efficiently under similarly gentle conditions. Therefore, thermodynamically, the hydride material must lie…
Pneumatic drying processes in industries such as agriculture, chemicals,and pharmaceuticals are notoriously difficult to model and control due to multi-source disturbances,coupled stage dynamics, and significant measurement delays.…
Hydrogen is widely regarded as a cornerstone of future low-carbon energy technologies, yet the lack of safe, efficient, and reversible solid-state storage materials remains a major barrier to its large-scale deployment. Although porous…
Metallic fluid H has been made by dynamic compression decades after Wigner and Huntington (WH) predicted its existence in 1935. The density obtained experimentally is within a few percent of the density predicted by WH. Metallic fluid H was…
The key kinetic barrier to dolomite formation is related to the surface Mg2+-H2O complex, which hinders binding of surface Mg2+ ions to the CO3 2- ions in solution. It has been proposed that this reaction can be catalyzed by dissolved…
Exponential increases in scientific experimental data are outstripping the rate of progress in silicon technology. As a result, heterogeneous combinations of architectures and process or device technologies are increasingly important to…