pH effects in the formation of interpolymer complexes between poly(N-vinylpyrrolidone) and poly(acrylic acid) in aqueous solutions

The critical pH values for hydrogen-bonded interpolymer complexes of poly(N-vinylpyrrolidone) and poly(acrylic acid) in aqueous solutions were determined. The effect of polymer concentrations, molecular weights and addition of inorganic salts (NaCl and KCl) on the complexation was studied. Received 29 April 2002 and Received in final form 24 June 2002 Published online: 21 January 2003     

Tunneling and EPR linewidths due to dislocations in Mn acetate

We compute the width and shape of the EPR and tunneling resonances due to dislocations in Mn₁₂ acetate crystals. Uncorrelated dislocations produce the Gaussian shape of resonances while dislocations bound in pairs produce the Lorentzian shape. We stress that the uniaxial spin Hamiltonian together with crystal defects can explain the totality of experimental data on Mn₁₂. Received 2 August 2001 / Received in final form 15 March 2002 Published online 17 September 2002     

Coherent transport in disordered metals: zero dimensional limit

We consider non-equilibrium transport in disordered conductors. We calculate the interaction correction to the current for a short wire connected to electron reservoirs by resistive interfaces. In the absence of charging effects we find a universal current-voltage-characteristics. The relevance of our calculation for existing experiments is discussed as well as the connection with alternative theoretical approaches. Received 2 September 2002 Published online 29 October 2002     

Atomic scale characterization of nanostructured a-C:H films

Hydrogen incorporation in nanostructured carbon films grown by supersonic cluster beam deposition has been theoretically investigated by classical molecular dynamics. Simulations are shown to enlight the role of the local nanostructure on the formation of hydrogen-related complexes in different carbon environments. Received 23 January 2002 Published online 6 June 2002     

Exact ground state of the generalized three-dimensional Shastry-Sutherland model

We generalize the Shastry-Sutherland model to three dimensions. By representing the model as a sum of the semidefinite positive projection operators, we exactly prove that the model has exact dimer ground state. Several schemes for constructing the three-dimensional Shastry-Sutherland model are proposed. Received 20 February 2002 / Received in final form 27 May 2002 Published online 17 September 2002     

Instability of the tunneling destruction effect in a quasi-periodically driven two-level system

Here we consider the dynamics of a two-level system under an external time-dependent field. We show that in the case of a bichromatic field the dynamical localization effect is strongly sensitive with respect to the commensurability of the driving frequencies. Received 8 May 2002 / Received in final form 4 July 2002 Published online 24 September 2002 RID="a" ID="a"e-mail: Sacchetti@unimo.it     

Spontaneous emission of an atom placed near a prolate nanospheroid

The frequency shift and linewidth variation of an atomic oscillator placed next to a prolate dielectric or metal spheroid are found within the framework of the classical approach. Both the frequency shift and linewidth are shown to be substantially dependent on the location of the atom and the form of the nanospheroid and capable of reaching very high values near the surface of the nanospheroid under plasmon (polariton) resonance conditions. The predictions are compared with those found for spherical and cylindrical geometries. The prolate spheroid is treated as a model of a needle tip in apertureless optical scanning microscopy. Effects of sharpness of interaction between the nanospheroid tip and atoms are considered. Received 2 January 2002 and Received in final form 3 April 2002 Published online 28 June 2002     

Improvement of numerical integration algorithms by means of coordinate transformations

We study the effect of coordinate transformations on numerical integration algorithms and the Richardson extrapolation. Present method is based on Hermitian transformed eigenvalue equations and symmetrical tridiagonal matrices. Received 18 March 2002 / Received in final form 23 May 2002 Published online 24 September 2002     

Lagrangian and Eulerian velocity intermittency

Usual turbulence experiments, based on the Taylor hypothesis, differ from true Eulerian measurements. This is the origin of the apparent discrepancy between a recent two point correlation analysis and the multiplicative cascade picture. Indeed, both Eulerian and Lagrangian observations perfectly agree with this picture. Received 19 June 2002 / Received in final form 29 July 2002 Published online 14 October 2002 RID="a" ID="a"e-mail: bcastain@ens-lyon.fr     

The spin-1/2 anisotropic Heisenberg-chain in longitudinal aaand transversal magnetic fields: a DMRG study

Using the density matrix renormalization group technique, we evaluate the low-energy spectrum (ground state and first excited states) of the anisotropic antiferromagnetic spin-one-half chain under magnetic fields. We study both homogeneous longitudinal and transversal fields as well as the influence of a transversal staggered field on the opening of a spin-gap. We find that only a staggered transversal field opens a substantial gap. Received 16 April 2002 / Received in final form 4 July 2002 Published online 17 September 2002     

Carrier-induced changes in the phase resolved reflection of GaAs quantum wells

The influence of thermalized non-coherent carriers on the dielectric function of GaAs/AlAs quantum wells is investigated by reflection spectroscopy. Experiments are performed using the method of spectral interferometry, where both amplitude and phase of reflected pulses can be determined. For low excitation density the complex coefficient of reflection can be described using as dielectric function a broadened Elliot formula. With increasing carrier density pronounced nonlinearities appear in both amplitude and phase due to many-body effects between excited carriers. The nonlinear behavior fits very well to the results of a many-body theory based on the Semiconductor Bloch equations including memory effects in the scattering processes between carriers and the polarization induced by the probe pulse. Received 29 May 2002 / Received in final form 23 September 2002 Published online 19 December 2002 RID="a" ID="a"e-mail: manzke@physik3.uni-rostock.de     

Association behaviour of glucitol amine gemini surfactants

The association behaviour of a number of glucitol amine gemini surfactants has been investigated by means of molecular dynamics and self-consistent-field calculations. We have shown that the titratable head group of the surfactant is responsible for a micelle-to-membrane transition when changing the pH. Furthermore, the association structure of this group of surfactants is shown to be very sensitive to ionic strength. The combination of a charged head group, a spacer, and the hydrophilic glucitol side chains is responsible for the possible structural transitions in the associates as a function of ionic strength and pH. Received: 12 January 2002 and Received in final form 10 March 2002     

Induced bubble shape oscillations and their impact on the rise velocity

When a 2-4 mm diameter bubble rising with constant velocity hits a thin wire, bubble shape oscillations can be induced. As a consequence also the bubble rise velocity strongly oscillates. With the help of a force balance we show that these velocity oscillations are an added-mass effect. Received 9 April 2002 / Received in final form 11 July 2002 Published online 14 October 2002 RID="a" ID="a"e-mail: lohse@tn.utwente.nl     

Stacking faults in close-packed clusters

Ground state geometries of small hard sphere clusters were studied using two different type of contact interaction, a pair-potential and a many-atom interaction. Monte Carlo method in an FCC lattice with all possible (111) stacking faults was used to obtain the minimum energy geometries for clusters up to 59 atoms. Due to the surface energy, FCC packing is generally favoured as opposite to the HCP structure. However, in most cluster sizes the ground state obtained with the many-atom interaction has one or more stacking faults. The most symmetric geometry is usually not the ground state. Clusters with 59 and 100 atoms were studied due the possibility of a high symmetry cluster with stacking faults in all four directions. The size dependence of the total energy has similarities with that of the average moment of inertia. Received 6 February 2002 / Received in final form 11 April 2002 Published online 19 July 2002     

Phase diagrams of Ising films with competing interactions

The axial next-nearest-neighbour Ising (ANNNI) model of finite thickness is studied. Using mean-field theory, Monte Carlo simulations, and low-temperature analyses, phase diagrams are determined, with a distinct phase diagram for each film thickness. The robustness of the phase diagrams against varying the couplings in the surface layers is analysed. Received 19 March 2002 and Received in final form 2 April 2002 Published online 6 June 2002     

Evidence for a solid phase of dodecahedral C 20

Evidence is presented for the formation of a solid phase based on the smallest fullerene, C₂₀, in thin diamond-like carbon films deposited by ultraviolet laser ablation from diamond onto nickel substrates at room temperature in the presence of 10^-4 torr of cyclohexane or benzene. Laser desorption mass spectrometry from the films shows the presence of C₂₀, C₂₁ and C₂₂ species, while micro-Raman spectroscopy and electron diffraction from selected particles together with first principle density-functional calculations, indicate a cubic solid with dodecahedral C₂₀ cages as building blocks. Unlike solid C₆₀ and fully protonated C₂₀, which are bound by van der Waals forces, the proposed structure is stabilized by linking of the C₂₀ dodecahedra with bridging carbon atoms at interstitial tetrahedral sites to form a face-centered-cubic lattice with 22 carbon atoms per unit cell. Received 10 October 2002 / Received in final form 24 December 2002 Published online 6 March 2003 RID="a" ID="a"e-mail: zafar.iqbal@njit.edu     

On the invertible objects in tensor categories

The invertible objects in a tensor category form a subcategory the Grothendieck ring of which is the group ring of an abelian group. This abelian fusion ring acts on the objects of the initial category and one can in principle determine all 6j-symbols that contain the lable of an invertible object. Received 1st October 2001 / Received in final form 12 April 2002 Published online 2 October 2002 RID="a" ID="a"e-mail: ganchev@inrne.bas.bg     

A correlation study of small silver clusters

The formalisms of many body perturbation theory and coupled cluster theory have been used to study the electronic and geometric structures of neutral, cationic, and anionic small silver clusters. Hay-Wadt relativistic effective core potentials replacing the twenty-eight core electrons and a Gaussian basis set have been used. Topologically different clusters and clusters belonging to different symmetry groups have been identified and studied in detail. Full geometry optimizations have been carried out at four different correlated levels of theories. Ionization potentials, electron affinities, and fragmentation energies of the optimized clusters have been compared with other experimental and theoretical results available in the literature. No convergence problems are encountered at the various levels of correlated theories. This is noteworthy since it has been claimed in the literature that for d elements the MP series does not converge very well. Received 16 April 2002 / Received in final form 12 September 2002 Published online 21 January 2003 RID="a" ID="a"e-mail: akr@uta.edu     

On the microscopic foundations of elasticity

The modeling of the elastic properties of disordered or nanoscale solids requires the foundations of the theory of elasticity to be revisited, as one explores scales at which this theory may no longer hold. The only cases for which microscopically based derivations of elasticity are documented are (nearly) uniformly strained lattices. A microscopic approach to elasticity is proposed. As a first step, microscopically exact expressions for the displacement, strain and stress fields are derived. Conditions under which linear elastic constitutive relations hold are studied theoretically and numerically. It turns out that standard continuum elasticity is not self-evident, and applies only above certain spatial scales, which depend on details of the considered system and boundary conditions. Possible relevance to granular materials is briefly discussed. Received 18 March 2002 and Received in final form 29 May 2002     

Evidence for a cubic-to-icosahedral transition of quasi-free Pd-H-clusters controlled by the hydrogen content

An in situ synchrotron radiation study of quasi-free five nanometer-sized palladium clusters during hydrogen absorption is combined with molecular dynamics simulations to investigate the structural development. In the diffraction patterns, strong intensity changes are found that provide evidence for a structural phase transformation that is significantly different from the α--Pd-H bulk phase transition. The structural transition is reversible and driven by the hydrogen concentration. The intensity changes are consistent with a cubic-to-icosahedral structural phase transition obtained in molecular dynamical simulations using embedded-atom-method potentials. Received 15 October 2001 and Received in final form 7 February 2002