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Aliovalent rare earth substitution into the alkaline earth site of CaFe2As2 single-crystals is used to fine-tune structural, magnetic and electronic properties of this iron-based superconducting system. Neutron and single crystal x-ray…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
Single-particle momentum spectra for a dynamically evolving one-dimensional Bose gas are analysed in the semi-classical wave limit. Representing one of the simplest correlation functions these give information about possible universal…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
We present the first experimental characterization in molecular fragile glassformers of a 'prepeak that appears significantly below the main peak of the static structure factor. The temperature and density dependences of this prepeak are…
We study a calcium aluminosilicate glass of composition (SiO2)0.60(Al2O3)0.10(CaO)0.30 by means of molecular dynamics. To this end, we conduct parallel simulations, following a consistent methodology, but using three different potentials.…
Within the framework of density functional theory, the inclusion of exact exchange and non-local van der Waals/dispersion (vdW) interactions is crucial for predicting a microscopic structure of ambient liquid water that quantitatively…
In this paper we present the results of a large-scale numerical investigation of structural properties of a model of cell membrane, simulated as a bilayer of flexible molecules in vacuum. The study was performed by carrying out extensive…
We use computer simulations to explore the manner in which the particle displacements on intermediate time scales in supercooled fluids correlate to their dynamic structural environment. The fluid we study, a binary mixture of hard spheres,…
The paper concerns the dependence of thermomechanical properties of three-dimensional solid nanoclusters on the cluster size as well as on its shape. Investigations are restricted to the class of so-called homogeneous thermodynamic…
Superfluidity, liquid flow without friction, is familiar in helium. The first evidence for "supersolidity", its analogue in quantum solids, came from recent torsional oscillator (TO) measurements involving 4-He. At temperatures below 200…
We study theoretically and numerically a family of multi-point dynamic susceptibilities that quantify the strength and characteristic lengthscales of dynamic heterogeneities in glass-forming materials. We use general theoretical arguments…
Non-equilibrium dynamics in a Ag(11%Mn) spin-glass has been studied by low frequency ac-susceptibility and magnetic relaxation experiments. The results unequivocally show that spin structures that memorize the cooling process are imprinted…
We report the synthesis, and structural and physical properties of CaFe4As3 single crystals. Needle-like single crystals of CaFe4As3 were grown out of Sn flux and the compound adopts an orthorhombic structure as determined by X-ray…
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…
Computational fluid dynamics is intensively used to deepen the understanding of aneurysm growth and rupture in the attempt to support physicians during therapy planning. Numerous studies have assumed fully-rigid vessel walls in their…
We investigate the thermal counterflow of the superfluid $^4$He by numerically simulating three-dimensional fully coupled dynamics of the two fluids, namely quantized vortices and a normal fluid. We analyze the velocity fluctuations of the…
Glass-forming liquids display strong fluctuations -- dynamical heterogeneities -- near their glass transition. By numerically simulating a binary Weeks-Chandler-Andersen liquid and varying both temperature and timescale, we investigate the…
We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In…
Ice nucleation is a process of great relevance in physics, chemistry, technology and environmental sciences, much theoretical and experimental efforts have been devoted to its understanding, but still it remains a topic of intense research.…