Related papers: Understanding high pressure hydrogen with a hierar…
We performed Raman and infrared (IR) spectroscopy measurements of hydrogen at 295 K up to 280 GPa at an IR synchrotron facility of SSRF. To reach the highest pressure, hydrogen was loaded into toroidal diamond anvils with 40 micrometers…
We propose a multi-layer graphene-based device in which storage and release of atomic hydrogen is obtained by exploiting and controlling the corrugation of the layers. The proposal is based on density-functional simulations of hydrogen…
Energy dissipation in water is very fast and more efficient than in many other liquids. This behavior is commonly attributed to the intermolecular interactions associated with hydrogen bonding. Here, we investigate the dynamic energy flow…
We use a series of molecular dynamics simulations, and analytical theory, to demonstrate that a system of hard spheres confined to a narrow cylindrical channel exhibits a continuous phase transition from an isotropic fluid at low densities,…
Low-frequency Raman peaks, below 250 cm-1, are observed in hydrogen between 2-174 GPa and 13-300 K. The origin of these features is attributed to reorientational transitions (DeltaJ = 0; Q0-branch), which shift from the Rayleigh line as…
Simulations of chemical reaction probabilities in gas surface dynamics require the calculation of ensemble averages over many tens of thousands of reaction events to predict dynamical observables that can be compared to experiments. At the…
Ammonia is one of the most widely observed molecules in space, and many observations are able to resolve the hyperfine structure due to the electric quadrupole moment of the nitrogen nucleus. The observed spectra often display anomalies in…
We initiate a holographic study of coupling-dependent heavy ion collisions by analysing for the first time the effects of leading-order, inverse coupling constant corrections. In the dual description, this amounts to colliding gravitational…
Molecules with an excess number of hydrogen-bonding partners play a crucial role in fundamental chemical processes, ranging from the anomalous diffusion in supercooled water to the transport of aqueous proton defects and the ordering of…
Direct fermionic path-integral Monte-Carlo simulations of strongly coupled hydrogen are presented. Our results show evidence for the hypothetical plasma phase transition. Its most remarkable manifestation is the appearance of metallic…
Extensive molecular dynamics computer simulations have been conducted for ethanol-water liquid mixtures in the water-rich side of the composition range, with 10, 20 and 30 mol % of the alcohol, at temperatures between room temperature and…
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 results and discuss methods for computing the melting temperature of dense molecular hydrogen using a machine learned model trained on quantum Monte Carlo data. In this newly trained model, we emphasize the importance of accurate…
Recent calculations by Vorobev and Malyshenko (JETP Letters, 71, 39, 2000) show that molecular hydrogen may stay liquid and superfluid in strong electric fields of the order of $4\times 10^7 V/cm$. I demonstrate that strong local electric…
Understanding hydrogen diffusion is critical for improving the reliability and performance of oxide thin-film transistors (TFTs), where hydrogen plays a key role in carrier modulation and bias instability. In this work, we investigate…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
Quantum nuclear zero-point motions in solid H$_2$ and D$_2$ under pressure are investigated at 80 K up to 160 GPa by first-principles path-integral molecular dynamics calculations. Molecular orientations are well-defined in phase II of…
Atomic metallic hydrogen has been produced in the laboratory at high pressure and low temperature, prompting further investigations of its different properties. However, purely experimental approaches are infeasible because of the extreme…
In this work we describe the thermodynamics and mechanism of CO$_2$ polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics and committor analysis. We find that the…
We use high signal-to-noise ratio, high-resolution VLT-UVES data of Q J0643-5041 amounting to a total of more than 23 hours exposure time and fit the neutral hydrogen, metals and H2 absorption features with multiple-component Voigt…