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There is considerable evidence for widespread subsonic turbulence in galaxy clusters, most notably from {\it Hitomi}. Turbulence is often invoked to offset radiative losses in cluster cores, both by direct dissipation and by enabling…
The stability of MgH$_2$ has been studied up to 20~GPa using density-functional total-energy calculations. At ambient pressure $\alpha$-MgH${_2}$ takes a TiO$_2$-rutile-type structure. $\alpha$-MgH$_2$ is predicted to transform into…
As the most complex and heaviest component in bitumen, asphaltene precipitation induced by solvent dilution is important in oil sands extraction to remove solids and water from bitumen froth through dilution by paraffinic solvents. This…
Hydrogen bonding is essential in electron transfer processes at water-electrode interfaces. We study the impact of the H-bonding of water as a solvent molecule on real-time electron transfer dynamics across a Cs+-Cu(111) ion-metal interface…
The two-dimensional dislocation dynamics approach has been recently used for analyzing plastic deformation in metals and alloys at elevated temperatures. The two-dimensional approach, however, only accounts for the dislocation climbing…
The pressure-dependent evolution of the spin crossover (SCO) transition has garnered significant interest due to its connection to the giant barocaloric effect (BCE) near room temperature. Pressure alters both the molecular and solid-state…
Hydrogen is an efficient energy carrier that can be produced from renewable sources, enabling the transition towards CO2-free energy. Hydrogen can be stored for a long period in the solid-state, with suitable alloys. Ti-rich TiFe0.90…
The influence of static stress and alternating loading direction on the potential energy and mechanical properties of amorphous alloys is investigated using molecular dynamics simulations. The model glass is represented via a binary mixture…
In the quest for materials hosting Kitaev spin liquids, much of the efforts have been focused on the fourth- and fifth-row transition metal compounds, which are spin-orbit coupling assisted Mott insulators. Here, we study the structural and…
Transits in the H I 1216 A (Lyman alpha), O I 1334 A, C II 1335 A, and Si III 1206.5 A lines constrain the properties of the upper atmosphere of HD209458b. In addition to probing the temperature and density profiles in the thermosphere,…
We study the two-step spin crossover in a double-layered elastic model based on transition metal complexes each taking high spin (HS) and low spin (LS) states. Here, only the simplest elastic interactions between adjacent molecules are…
It has been observed that the trajectory of a H2 molecular beam is modified as it passes through a homogeneous magnetic field and an oscillating magnetic field. Based on this observation, this work describes a new method to determine the…
The high-pressure dynamics of a computer-modeled silica melt is studied in the framework of the mode-coupling theory of the glass transition (MCT) using static-structure input from molecular-dynamics (MD) computer simulation. The theory…
Underground storage of hydrogen and ammonia in geological formations is essential for renewable energy integration, but salt precipitation during gas injection may threaten storage performance. While extensively studied for CO2 systems,…
Anion exchange membranes are used in alkaline fuel cells and offer a promising alternative to the more expensive proton exchange membrane fuel cells. However, hydroxide ion conductivity in anion exchange membranes is low, and the quest for…
As silicon-based devices continue to shrink to the nanoscale, traps at the Si-SiO$_2$ interface pose increasing challenges to device performance. These traps reduce channel carrier mobility and shift threshold voltages in integrated…
Tritium plays a critical role in nuclear fusion power plant designs and dryer beds are an essential tool for managing tritiated water vapor. A series of tests were performed to investigate the ability of a saturated dryer to preferentially…
Dynamic compression has been used to synthesize liquid metallic hydrogen at 140 GPa (1.4 million bar) and experimental data and theory predict Al2O3 might be a metallic glass at ~300 GPa. The mechanism of metallization in both cases is…
Low-temperature plasma processing is a promising technique for tailoring transition metal dichalcogenides (TMDs). For chalcogen substitution processing, a key challenge is to identify the ion energy window that enables selective chalcogen…
The honeycomb antiferromagnet BaCo2(AsO4)2, in which small in-plane magnetic fields (H1 = 0.26 T and H2 = 0.52 T at T = 1.8 K < TN = 5.4 K) induce two magnetic phase transitions, has attracted attention as a possible candidate material for…