Related papers: Dynamic Formation of Preferentially Lattice Orient…
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…
The spectrum of atomic hydrogen has long been viewed as a Rosetta stone that bears the key to decode the writings of quantum mechanics in a vast variety of physical, chemical, and biological systems. Here, we show that, in addition to its…
Hydrogen in metals is a significant research area with far-reaching implications, encompassing diverse fields such as hydrogen storage, metal-insulator transitions, and the recently emerging phenomenon of room-temperature ($\textit{$T_C$}$)…
The different point defects formed by two hydrogen atoms or two helium atoms in tungsten were investigated through first-principles calculation. The energetically favorable site for a hydrogen atom is tetrahedral interstitial site while…
We demonstrate levitation and three-dimensionally stable trapping of a wide variety of particles in a vacuum chamber through the use of the thermophoretic force in the presence of a strong temperature gradient. Typical sizes of the trapped…
By applying a genetic algorithm in a cascade approach of increasing accuracy, we calculate the composition and structure of MgMOx clusters at realistic temperatures and oxygen pressures. The stable and metastable systems are identified by…
Atoms made of a particle and an antiparticle are unstable, usually surviving less than a microsecond. Antihydrogen, made entirely of antiparticles, is believed to be stable, and it is this longevity that holds the promise of precision…
We investigate the phase ordering (pattern formation) of systems of two-dimensional core-shell particles using Monte-Carlo (MC) computer simulations and classical density functional theory (DFT). The particles interact via a pair potential…
We present a probabilistic approach to water-water hydrogen bonding that allows one to obtain an analytic expression for the number of bonds per water molecule as a function of both its distance to a hydrophobic particle and hydrophobe…
A class of iridium hydrides, IrH_x (x=0.5, 1-4, 6), is calculated at ab-initio level using the DFT. A number of hydrides are predicted to stabilize in the excess hydrogen environment and upon compression. The threshold pressure for…
Chemical reactions in small droplets are extensively explored to accelerate the discovery of new materials, increase efficiency and specificity in catalytic biphasic conversion and in high throughput analytics. In this work, we investigate…
It was predicted that solid metallic hydrogen can be obtained if solid molecular hydrogen is pressured to high pressure at low temperature about 80 years ago. Furthermore, the solid metallic hydrogen was theoretically predicted to show…
Ab initio random structure searching with density functional theory was used to determine the zero-temperature structures of atomic metallic hydrogen from 500 GPa to 5 TPa. Including zero point motion in the harmonic approximation, we…
Obstructions influence the growth and expansion of bodies in a wide range of settings -- but isolating and understanding their impact can be difficult in complex environments. Here, we study obstructed growth/expansion in a model system…
We have investigated electronic and structural properties of thallium (Tl) nanoclusters formed on the Si(111)-7$\times$7 surface at room temperature (RT) by utilizing photoemission spectroscopy (PES) and high-resolution electron-energy-loss…
We studied the hydration of a single methanol molecule in aqueous solution by first-principle DFT-based molecular dynamics simulation. The calculations show that the local structural and short-time dynamical properties of the water…
Hydrogen as a fuel can be stored safely with high volumetric density in metals. It can, however, also be detrimental to metals causing embrittlement. Understanding fundamental behavior of hydrogen at atomic scale is key to improve the…
The structure, lattice dynamics and mechanical properties of the magnesium hydroxide have been investigated with static density functional theory calculations as well as \it {ab initio} molecular dynamics. The hypothesis of a superstructure…
A series of electronic and structural transitions are predicted in molten lithium from first principles. A new phase with tetrahedral local order characteristic of $sp^3$ bonded materials and poor electrical conductivity is found at…
At 300-3000K and 1-500MPa, variations of relative contents for small water clusters (H2O)n (n=1~6) were calculated by using statistical mechanical methods. First, 9 kinds of small water clusters were selected and their structures were…