Related papers: Melting in large sodium clusters: An orbital-free …
Studying the freezing of saltwater on a molecular level is of fundamental importance for improving freeze desalination techniques. Here, we investigate the freezing process of NaCl solutions using a combination of x-ray diffraction and…
We consider a system of spherical particles interacting by means of a pair potential equal to a finite constant for interparticle distances smaller than the sphere diameter and zero outside. The model may be a prototype for the interaction…
Melting in two-dimensional systems has remained controversial as theory, simulations, and experiments show contrasting results. One issue that obscures this discussion is whether or not theoretical predictions on strictly 2D systems…
Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melting of a crystalline solid. Implementation of this approach…
The isoscaling behavior is investigated using the isotopic/isobaric yields from the equilibrated thermal source which is prepared by the lattice gas model for lighter systems with A = 36. The isoscaling parameters $\alpha$ and -$\beta$ are…
Employing first principles parallel tempering molecular dynamics in the microcanonical ensemble, we report the presence of a clear solid-liquid-like melting transition in Al20+ clusters, not found in experiments. The phase transition…
A precision measurement of the photoionization of pure sodium and potassium nanoparticles isolated in a beam enabled an accurate determination of their work functions as a function of temperature. In addition to resolving and quantifying…
Using Brownian dynamics simulation, we study the orientational order in melting transition of colloidal systems with $'$soft$'$ Yukawa potential. The bond-orientational order parameter $\Phi_{6}$ and the bond-orientational order function…
We use computer simulations to investigate the effect of salt on homogeneous ice nucleation. The melting point of the employed solution model was obtained both by direct coexistence simulations and by thermodynamic integration from previous…
We have carried out systematic temperature-dependent neutron diffraction measurements in conjunction with dielectric spectroscopy from 6 to 300 K for sodium niobate based compounds (1-x) NaNbO3 -xBaTiO3 (NNBTx). The dielectric constant is…
The compressibility of solid helium (3He and 4He) in the hcp and fcc phases has been studied by path-integral Monte Carlo. Simulations were carried out in both canonical (NVT) and isothermal-isobaric (NPT) ensembles at temperatures between…
A high-resolution calorimetric study has been carried out on nano-colloidal dispersions of aerosils in the liquid crystal 4-\textit{n}-pentylphenylthiol-4'-\textit{n}-octyloxybenzoate ($\bar{8}$S5) as a function of aerosil concentration and…
Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate…
The coil-globule transition has been studied for A-B copolymer chains both by means of lattice Monte Carlo simulations using bond fluctuation algorithm and by a numerical self-consistent field method. Copolymer chains of fixed length with A…
Block copolymer melts self-assemble in the bulk into a variety of nanostructures, making them perfect candidates to template the position of nanoparticles. The morphological changes of block copolymers are studied in the presence of a…
We present molecular-dynamics simulations of the Si(100) surface in the temperature range 1100-1750K. To describe the total energy and forces we use the Effective-Medium Tight-Binding model. The defect-free surface is found to melt at the…
In this report, the evolution of the local atomic structure of the Zr50Nb50 melt was investigated by applying temperature (2600 to 300 K) and pressure (0 to 50 Gpa) using classical molecular dynamics simulations. To gain clear insight into…
Cryogenic cluster beam experiments have provided crucial insights into the evolution of the metallic state from the atom to the bulk. Surprisingly, one of the most fundamental metallic properties, the ability of a metal to efficiently…
We present new experimental results of low temperature x-ray synchrotron diffraction, neutron scattering and very low temperature (mK-range) bulk measurements on the nanotube system ${\tube}$. The crystal structure determined from our data…
We have computed the adsorption of Krypton in a closed single-walled carbon nanotube using the method of Grand Canonical Monte Carlo. Our results indicate evidence of an incommensurate solid formed at high pressure and low temperature…