Search results for "transition"
showing 10 items of 3988 documents
Computer Simulations and Coarse-Grained Molecular Models Predicting the Equation of State of Polymer Solutions
2010
Monte Carlo and molecular dynamics simulations are, in principle, powerful tools for carrying out the basic task of statistical thermodynamics, namely the prediction of macroscopic properties of matter from suitable models of effective interactions between atoms and molecules. The state of the art of this approach is reviewed, with an emphasis on solutions of rather short polymer chains (such as alkanes) in various solvents. Several methods of constructing coarse-grained models of the simple bead–spring type will be mentioned, using input either from atomistic models (considering polybutadiene as an example) or from experiment. Also, the need to have corresponding coarse-grained models of t…
The interplay between wetting and phase behaviour in binary polymer films and wedges: Monte Carlo simulations and mean field calculations
2005
By confining a binary mixture, one can profoundly alter its miscibility behaviour. The qualitative features of miscibility in confined geometry are rather universal and are shared by polymer mixtures as well as small molecules, but the unmixing transition in the bulk and the wetting transition are typically well separated in polymer blends. We study the interplay between wetting and miscibility of a symmetric polymer mixture via large scale Monte Carlo simulations in the framework of the bond fluctuation model and via numerical self-consistent field calculations. The film surfaces interact with the monomers via short-ranged potentials, and the wetting transition of the semi-infinite system …
SPATIAL MULTIFRACTALITY OF ELECTRONIC STATES AND THE METAL-INSULATOR TRANSITION IN DISORDERED SYSTEMS
1993
For the investigation of the spatial behavior of electronic wave functions in disordered systems, we employ the Anderson model of localization. The eigenstates of the corresponding Hamiltonian are calculated numerically by means of the Lanczos algorithm and are analyzed with respect to their spatial multifractal properties. We find that the wave functions show spatial multifractality for all parameter cases not too far away from the metal-insulator transition (MIT) which separates localized from extended states in this model. Exactly at the MIT, multifractality is expected to exist on all length scales larger than the lattice spacing. It is found that the corresponding singularity spectrum…
Colloidal layers in magnetic fields and under shear flow
2005
The behaviour of colloidal mono- and bilayers in external magnetic fields and under shear is discussed and recent progress is summarized. Superparamagnetic colloidal particles form monolayers when they are confined to a air–water interface in a hanging water droplet. An external magnetic field allows us to tune the strength of the mutual dipole–dipole interaction between the colloids and the anisotropy of the interaction can be controlled by the tilt angle of the magnetic field relative to the surface normal of the air–water interface. For sufficiently large magnetic field strength crystalline monolayers are found. The role of fluctuations in these two-dimensional crystals is discussed. Fur…
Heterogeneous nucleation at a wall near a wetting transition: a Monte Carlo test of the classical theory
2009
While for a slightly supersaturated vapor the free energy barrier ΔF(hom)(*), which needs to be overcome in a homogeneous nucleation event, may be extremely large, nucleation is typically much easier at the walls of the container in which the vapor is located. While no nucleation barrier exists if the walls are wet, for incomplete wetting of the walls, described via a nonzero contact angle Θ, classical theory predicts that nucleation happens through sphere-cap-shaped droplets attracted to the wall, and their formation energy is ΔF(het)(*) = ΔF(hom)(*)f(Θ), with f(Θ) = (1-cosΘ)(2)(2+cosΘ)/4. This prediction is tested through simulations for the simple cubic lattice gas model with nearest-nei…
Dynamic Anomalies and their Relation to the Glass Transition: A Neutron Scattering Study of the Glass Forming Van der Waals Liquid Ortho-terphenyl
1991
Neutron scattering experiments on the molecular glass former ortho-terphenyl reveal a dynamic anomaly at a temperature Tc ≈ 290 K well above the calorimetric glass temperature Tg = 243 K. Close above Tc the density autocorrelation function ΦQ(t) shows a two step decay over 4–5 decades in time. The slower component obeys the time-temperature superposition principle. Its line shape can be well parametrized by a Kohlrausch law and is strongly temperature dependent as its relaxation time scales with the shear viscosity. Thus this component is identified with the structural relaxation (α-process). The faster component (β-process) is much less temperature dependent. Its line shape factorizes in a…
The effect of low pressure on a high-spin—low-spin transition
1983
Abstract The effect of low pressure ( p = 150 bar) on the high-spin (HS)—low-spin (LS) transition in [Fe x Zn 1− x (2-pic) 3 ]Cl 2 · EtOH ( x = 0.5, 1.0) was measured by Mossbauer spectroscopy and the results compared with theory. The linear dependence of the volume of the lattice on the HS fraction, which is the basic assumption of the theory, was proven by temperature dependent X-ray measurements.
Valence band photoemission from thin iron films - A comparison of experimental and theoretical results
1998
Abstract In this contribution, we report on photoemission data from thin iron films on W(110) that have been carried out by means of spin-resolved photoelectron spectroscopy as well as Magnetic Circular Dichroism in valence band photoemission at the storage ring BESSY. These techniques give complementary information on the electronic and magnetic properties, such as exchange and spin–orbit splitting. We compare our experimental data to new photoemission calculations, which have been obtained in the framework of a fully relativistic one-step theory for ferromagnetic materials.
Spin crossover in a tetranuclear Cr(III)-Fe(III)3 complex
2004
A novel heteronuclear exchange-coupled complex [Cr I I I {(CN)Fe I I I -( 5 L)} 3 (CN) 3 ] containing a pentadentate blocking ligand 5 L was synthesized. The X-ray structure shows that a meridional isomer applies with inequivalent Fe I I I centers. The complex exhibits a thermally induced spin crossover along with the exchange coupling. Mossbauer spectra indicate a spin transition between S = ½ and S = 5/2 states although a considerable amount of Fe I I I centers stays high-spin at T = 6 K. The magnetization, the magnetic susceptibility, and the Mossbauer data were fitted in one run with a spin crossover model taking into account exchange interactions among all metal centers.
Nonexponential 2H spin-lattice relaxation as a signature of the glassy state
1990
Abstract High-precision measurements of 2H spin-lattice relaxation on several molecular glass-forming liquids have been performed. As a general feature the following can be stated: At temperatures more than ten to twenty degrees above the calorimetric glass transition temperature Tg the 2H spin-lattice relaxation is exponential; below that temperature regime the relaxation is nonexponential. This crossover from exponential to nonexponential magnetization recovery implies that no common spin temperature caused by spin diffusion exists in a 2H glass. This contrasts 1H spin-lattice relaxation which is found to be strictly monoexponential throughout. The occurrence of nonexponential 2H relaxati…