Related papers: First principles molecular dynamics study of fille…
Microwave heating of methane hydrate is investigated with electrostatic molecular dynamics simulations by the SPC/E water model. The structure I of methane hydrate is constructed. When the methane hydrate with a density of 0.91…
The behavior of nuclear matter is studied at low densities and temperatures using classical molecular dynamics with three different sets of potentials with different compressibility. Nuclear matter is found to arrange in crystalline…
Molecular dynamics is a powerful method for studying the behaviour of materials at high temperature. In practice, however, its effectiveness in representing real systems is limited by the accuracy of the forces, finite size effects,…
Confinement can modify the dynamics, the thermodynamics and the structural properties of liquid water, the prototypical anomalous liquid. By considering a general anomalous liquid, suitable for globular proteins, colloids or liquid metals,…
Understand the nature of liquid structure and its evolution under different conditions is a major challenge in condensed physics and materials science. Here, we report a pressure-induced structure change spanning a wide pressure range in…
Y$_{0.9}$Gd$_{0.1}$Fe$_{2}$, which crystallizes in a C15 cubic structure, can absorb up to 5 H/f.u. and its pressure-composition isotherm displays a multiplateau behavior related to the existence of several hydrides with different crystal…
I have investigated the structural and dynamic properties of water by performing a series of molecular dynamic simulations in the range of temperatures from 213 K to 360 K, using the Simple Point Charge-Extended (SPC/E) model. I performed…
The synthesis of the high temperature superconductor LaH$_{10}$ requires pressures in excess of 100 GPa, wherein it adopts a face-centered cubic structure. Upon decompression, this structure undergoes a distortion which still supports…
The methyl groups in hexamethylbenzene C$_6$(CH$_3$)$_6$ become magnetically ordered at the molecular level below 118 K. This is also near the temperature at which the system structurally transitions from triclinic to a unique near-cubic…
Hydrogen hydrates present a rich phase diagram influenced by both pressure and temperature, with the so-called C$_2$ phase emerging prominently above 2.5 GPa. In this phase, hydrogen molecules are densely packed within a cubic ice-like…
Using holographic duality, we investigate the impact of finite temperature on the instability and splitting patterns of quadruply quantized vortices, providing the first-ever analysis in this context. Through linear stability analysis, we…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
The electronic density of state and optical properties of the SI methane hydrates with three different configurations are calculated by first-principle, including (abbreviated as cI, similarly hereinafter), each cage is fully filled with…
When an ice crystal is born from liquid water two key changes occur: (i) the molecules order; and (ii) the mobility of the molecules drops as they adopt their lattice positions. Most research on ice nucleation (and crystallization in…
Recently low-temperature structural transition has been reported for complex cubic compounds Cd6M (M=Ca, Yb, Y, rare earth) and it is believed that the transition is due to orientational ordering of an atomic shell in the icosahedral…
We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and…
We use {\it ab initio} molecular dynamics simulations to study a sample of liquid silica containing 3.84 wt.% H$_2$O.We find that, for temperatures of 3000 K and 3500 K,water is almost exclusively dissolved as hydroxyl groups, the silica…
Liquid 4He has been studied extensively for almost a century, but there are still a number of outstanding weak or missing links in our comprehension of it. This paper reviews some of the principal paths taken in previous research and then…
Gas hydrates are potential candidates in future energy sources while simultaneously providing structures with extensive applications in carbon capture and storage, gas transport, and important separation processes. Prior research in the…
Hydrogen point defects in silicon still hold unsolved problems, whose disclosure is fundamental for future advances in Si technologies. Among the open issues is the mechanism for the condensation of atomic hydrogen into molecules in Si…