Related papers: Structure and bonding of dense liquid oxygen from …
The electronic and optical properties of graphene monoxide, a new type of semiconductor materials, are first theoretically studied based on density functional theory. Electronic calculations show that the band gap is 0.952 eV which indicate…
The laws of quantum mechanics are often tested against the behaviour of the lightest element in the periodic table, hydrogen. One of the most striking properties of molecular hydrogen is the coupling between molecular rotational properties…
Physically assembled gels have promising applications in many fields because of their tunable mechanical properties. Here, we report the mechanical properties as a function of polymer volume fraction ($\phi$) for a physical gel system…
Thermodynamics and transport properties of a dissipative particle in a tight-binding model are studied through specific heat and optical conductivity. A weak coupling theory is constituted to study the crossover behavior between the…
The spreading of large viscous drops of density-matched suspensions of non-Brownian spheres on a smooth solid surface is experimentally investigated at the global drop scale. The focus is on dense suspensions with a solid volume fraction…
Strongly correlated physics arises from electron-electron scattering within partially filled orbitals. Organic molecules in open-shell configurations are therefore good candidates to exhibit many-body effects. We focus on electron transport…
Using density functional theory implemented within the generalized gradient approximation, a new non-magnetic insulating ground state of solid oxygen is proposed and found to be energetically favored at pressures corresponding to the…
The low--energy excited states of a system of interacting one--dimensional fermions in a conducting state are collective charge and spin density oscillations. The unusual physical properties of such a system (called ``Luttinger liquid'')…
This article is devoted to the study of two-dimensional Bose gases harmonically confined. We first summarize their equilibrium properties. For such a gas above the critical temperature, we also derive the frequencies and the damping of the…
We employ a combination of the \emph{ab initio} band structure methods and dynamical mean-field theory to determine the electronic structure and phase stability of paramagnetic FeO at high pressure and temperature. Our results reveal a…
The object of this study is the kinetic process of solid-liquid first-order phase transition - melting of carbon dioxide CS-I hydrate with various cavity occupation ratios. The work was done within a framework of study on the local…
The hydrogen-bond (H-bond) network of high-pressure water is investigated by neural-network-based molecular dynamics (MD) simulations with the first-principles accuracy. The static structure factors (SSFs) of water at three densities, i.e.,…
Density functional theory is used to study colloidal hard-rod fluids near an individual right-angled wedge or edge as well as near a hard wall which is periodically patterned with rectangular barriers. The Zwanzig model, in which the…
We report density-functional based molecular dynamics simulations, that show that, with increasing pressure, liquid carbon undergoes a gradual transformation from a liquid with local three-fold coordination to a 'diamond-like' liquid. We…
We simulate a hard-sphere liquid in confined geometry where the separation of the two parallel, hard walls is smaller than two particle diameters. By systematically reducing the wall separation we analyze the behavior of structural and…
The acoustic properties of liquid oxygen have been studied up to 90 T by means of the ultrasound pulse-echo technique. A monotonic decrease of the sound velocity and an asymptotic increase of the acoustic attenuation are observed by…
Suspensions of self-propelled particles, such as swimming micro-organisms, are known to undergo complex dynamics as a result of hydrodynamic interactions. This fluid dynamics video presents a numerical simulation of such a suspension, based…
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…
Transport and magnetic studies of PbTaSe$_2$ under pressure suggest existence of two superconducting phases with the low temperature phase boundary at $\sim 0.25$ GPa that is defined by a very sharp, first order, phase transition. The first…
We have performed molecular dynamics simulations of solid-solid contacts lubricated by a model fluid displaying many of the properties of water, particularly its expansive freezing. Near the region where expansive freezing occurs, the…