相关论文: Density-functional theory study of ionic inhomogen…
In concentrated electrolytes with asymmetric or irregular ions, such as ionic liquids and solvent-in-salt electrolytes, ion association is more complicated than simple ion-pairing. Large branched aggregates can form at significant…
We have investigated the lowest-energy structures and electronic properties of the Au$_n$(n=2-20) clusters based on density functional theory (DFT) with local density approximation. The small Au$_n$ clusters adopt planar structures up to…
The equilibrium properties of ionic microgels are investigated using a combination of the Poisson-Boltzmann and Flory theories. Swelling behavior, density profiles, and effective charges are all calculated in a self-consistent way. Special…
The quantum states of a system of particles in a finite spatial domain in general consist of a set of discrete energy eigenvalues; these are usually grouped into bunches of degenerate or close-lying levels, called shells. In fermionic…
The metal content of clusters of galaxies and its relation to their stellar content is revisited making use of a cluster sample for which all four basic parameters are homogeneously measured within consistent radii, namely core-excised…
The modification of the ground state properties of light atomic nuclei in the nuclear and stellar medium is addressed, using chemical equilibrium constants evaluated from a new analysis of the intermediate energy heavy-ion (Xe$+$Sn)…
We numerically simulate mechanically stable packings of soft-core, frictionless, bidisperse disks in two dimensions, above the jamming packing fraction $\phi_J$. For configurations with a fixed isotropic global stress tensor, we compute the…
A semiclassical approach for calculating shell effects, that has been used in atomic and plasma physics, is applied to describe the electronic supershells in metal clusters. Using the spherical jellium model we give the analytical…
Microgels made of poly(N-isopropylacrylamide) are the prototype of soft, thermoresponsive particles widely used to study fundamental problems in condensed matter physics. However, their internal structure is far from homogeneous, and…
The Jeans model is a semi-analytical approach to modeling self-interacting dark matter (SIDM) that works remarkably well to reproduce the spherically-averaged halo profiles from observations and simulations of relaxed galaxies and galaxy…
We present results from a study of the X-ray cluster population that forms within the CLEF cosmological hydrodynamics simulation, a large N-body/SPH simulation of the Lambda CDM cosmology with radiative cooling, star formation and feedback.…
Understanding transport behavior in nanoconfined environments is critical to many natural and engineering systems, including cementitious materials, yet its molecular-level mechanisms remain poorly understood. Here, molecular dynamics (MD)…
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…
We perform cosmological zoom-in simulations of $19$ relaxed cluster-mass haloes with the inclusion of adiabatic gas in the cold dark matter (CDM) and self-interacting dark matter (SIDM) models. These clusters are selected as dynamically…
We study strongly confined plasmons in ultrathin gold and silver films by simulating electron energy-loss spectroscopy (EELS). Plasmon dispersion relations are directly retrieved from the energy- and momentum-resolved loss probability under…
Context Mixed-metal clusters have long been studied because of their peculiar properties and how they change with cluster size, composition and charge state and their potential roles in catalysis. The characterization of these clusters is…
We examine deep {\it XMM-Newton} EPIC-pn observations of the Centaurus cluster to study the hot intracluster medium (ICM) and radial metal distributions within such an environment. We found that the best-fit spectral model corresponds to a…
We have performed large-scale Lennard-Jones molecular dynamics simulations of homogeneous vapor-to-liquid nucleation, with $10^9$ atoms. This large number allows us to resolve extremely low nucleation rates, and also provides excellent…
We have developed a transferable nonorthogonal tight-binding total energy model for germanium and use it to study small clusters. The cohesive energy, bulk modulus, elastic constants of bulk germanium can be described by this model to…
We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters (13.5\AA, 19\AA, and 26.5\AA) and ii) a…