相关论文: Flexibility and regularity of the hydration struct…

Structural and dynamical characteristics pertaining to the solvation of an excess proton in liquid-like nanoclusters of the type [H$_2$O]$_n$ are investigated using Molecular Dynamics experiments. Three different aggregate sizes were…

Thermal stability properties and the melting-like transition of Na_n, n=13-147, clusters are studied through microcanonical molecular dynamics simulations. The metallic bonding in the sodium clusters is mimicked by a many-body Gupta…

Density-functional theory has been applied to investigate systematics of sodium clusters Na_n in the size range of n= 39-55. A clear evolutionary trend in the growth of their ground-state geometries emerges. The clusters at the beginning of…

A systematic and detailed investigation of the finite-temperature behavior of small sodium clusters, Na_n, in the size range of n= 8 to 50 are carried out. The simulations are performed using density-functional molecular-dynamics with…

We have carried out extensive density functional calculations for series of sodium clusters $Na$$_{N}$ ranging from $N$=10 to 147 and have obtained $\approx$ 13000 distinct isomers. We unravel a number of striking features of the growth…

We determined the ionic and electronic structure of sodium clusters with even electron numbers and 2 to 59 atoms in axially averaged and three-dimensional density functional calculations. A local, phenomenological pseudopotential that…

The geometric and electronic structures of NaN, CuN, and AgN metal clusters are systematically studied based on the density functional theory over a wide range of cluster sizes 2=<N=<75. A remarkable similarity is observed between the…

An `ab initio' molecular dynamics simulation of a Na+ ion in aqueous solution is presented and discussed. The calculation treats a Na+ ion and 32 water molecules with periodic boundary conditions on a cubic volume determined by an estimate…

We use ab initio simulations to study the static and dynamic properties of a sodium borosilicate liquid with composition 3Na_2O-B_2O_3-6SiO_2, i.e. a system that is the basis of many glass-forming materials. In particular we focus on the…

The dynamical response of metallic clusters up to $10^3$ atoms is investigated using the restricted molecular dynamics simulations scheme. Exemplarily, sodium like material is considered. Correlation functions are evaluated to investigate…

Using the Car-Parrinello technique, ab initio molecular dynamics simulations are performed for liquid NaSn alloys in five different compositions (20, 40, 50, 57 and 80 % sodium). The obtained structure factors agree well with the data from…

We present the results of large scale computer simulations in which we investigate the static and dynamic properties of sodium disilicate and sodium trisilicate melts. We study in detail the static properties of these systems, namely the…

We use ab initio simulations to investigate the properties of a sodium borosilicate glass of composition 3Na_2O-B_2O_3-6SiO_2. We find that the broadening of the first peak in the radial distribution functions g_BO(r) and g_BNa(r) is due to…

In recent experiments on sodium chloride clusters structural transitions between nanocrystals with different cuboidal shapes were detected. Here we presents results for the thermodynamics and dynamics of one of these clusters, (NaCl)35Cl-.…

Specifically, we examine concentrations from [NaCl]=1m to [NaCl]=6m, where 6.1m represents the solubility threshold of NaCl in H2O. For the water model, we employ the flexible TIP4P/$\epsilon_{Flex}$ model, which offers an enhanced…

The influence of electrostatic interactions on the ordering of sodium ions in Na$_x$CoO$_2$ is studied theoretically through Monte-Carlo simulations. For large $x$ small di- or tri-vacancy clusters are stable with respect to isolated Na…

In recent experiments on sodium chloride clusters structural transitions between nanocrystals with different cuboidal shapes were detected. Here we determine reaction pathways between the low energy isomers of one of these clusters,…

Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles of diameter 3.2 nm immersed in a background electrolyte. Mean forces acting between the pair of silica nanoparticles were extracted at four…

We have performed simulations to study how increasing humidity affects the structure of Nafion-like ionomers under conditions of low sulfonate concentration and low humidity. At the onset of membrane hydration, the clusters split into…

A theoretical treatment based upon the quasi-chemical theory of solutions predicts the most probable number of water neighbors in the inner shell of a Li+ ion in liquid water to be four. The instability of a six water molecule inner sphere…