Configuration interactions constrained by energy density functionals

A new method for constructing a Hamiltonian for configuration interaction calculations with constraints to energies of spherical configurations obtained with energy-density-functional (EDF) methods is presented. This results in a unified model that reproduced the EDF binding-energy in the limit of single-Slater determinants, but can also be used for obtaining energy spectra and correlation energies with renormalized nucleon–nucleon interactions. The three-body and/or density-dependent terms that are necessary for good nuclear saturation properties are contained in the EDF. Applications to binding-energies and spectra of nuclei in the region above ²⁰⁸Pb are given.     

The off-line group seat reservation problem

In this paper we address the problem of assigning seats in a train for a group of people traveling together. We consider two variants of the problem. One is a special case of two-dimensional knapsack where we consider the train as having fixed size and the objective is to maximize the utilization of the seats in the train. The second is a special case of two-dimensional bin packing where all requests must be accommodated while trying to minimize the number of passenger cars needed. For both variants of the problem we present a number of bounds and develop exact algorithms. Computational results are presented for various instances based on realistic data, and from the packing literature adapted to the problems addressed.     

A comparison study on multivariant and univariant finite elements for three-dimensional incompressible viscous flows

In this paper, four quadratic hexahedron elements are considered and assessed for analysis of an incompressible viscous flow underlying the mixed finite element method. We classify the investigated elements as multivariant and univariant finite elements. With the same number of pressure unknowns, multivariant elements are more constrained when the number of elements per side is larger than 10, as compared with that of continuous pressure elements. In multivariant eléments, the coding is complicated by the appearance of restricted degrees of freedom at mid-face and mid-edge nodes. The comparison consequently should be made via numerical example against the analytical problem.     

Decoupling of magnetically interacting crystallites of goethite

The magnetic properties of synthetic goethite, precipitated from a SiO₂-containing Fe(III) solution, have been studied. The Mössbauer spectra show the coexistence of a quadrupole doublet and a magnetically split component in a large temperature range. The area ratio of these two components depends strongly on temperature, indicating a normal superparamagnetic behaviour of isolated crystallites. This is in contrast to the behaviour normally exhibited by pure samples of microcrystalline goethite, in which strong magnetic interactions among the crystallites lead to a superferromagnetic behaviour. The results show that the magnetic interactions among the crystallites are drastically diminished when amorphous SiO₂ separates the goethite crystallites.     

Cell shape and spreading of stromal (mesenchymal) stem cells cultured on fibronectin coated gold and hydroxyapatite surfaces

In order to identify the cellular mechanisms leading to the biocompatibility of hydroxyapatite implants, we studied the interaction of human bone marrow derived stromal (mesenchymal) stem cells (hMSCs) with fibronectin-coated gold (Au) and hydroxyapatite (HA) surfaces. The adsorption of fibronectin was monitored by Quartz Crystal Microbalance with Dissipation (QCM-D) at two different concentrations, 20 μg/ml and 200 μg/ml, and the fibronectin adsorption experiments were complemented with antibody measurements. The QCM-D results show that the surface mass uptake is largest on the Au surfaces, while the number of polyclonal and monoclonal antibodies directed against the cell-binding domain (CB-domain) on the fibronectin (Fn) is significantly larger on the (HA) surfaces. Moreover, a higher number of antibodies bound to the fibronectin coatings formed from the highest bulk fibronection concentration. In subsequent cell studies with hMSC's we studied the cell spreading, cytoskeletal organization and cell morphology on the respective surfaces. When the cells were adsorbed on the uncoated substrates, a diffuse cell actin cytoskeleton was revealed, and the cells had a highly elongated shape. On the fibronectin coated surfaces the cells adapted to a more polygonal shape with a well-defined actin cytoskeleton, while a larger cell area and roundness values were observed for cells cultured on the coated surfaces. Among the coated surfaces a slightly larger cell area and roundness values was observed on HA as compared to Au. Moreover, the results revealed that the morphology of cells cultured on fibronectin coated HA surfaces were less irregular. In summary we find that fibronectin adsorbs in a more activated state on the HA surfaces, resulting in a slightly different cellular response as compared to the fibronectin coated Au surfaces.     

On the limit law of a random walk conditioned to reach a high level

We consider a random walk with a negative drift and with a jump distribution which under Cramér’s change of measure belongs to the domain of attraction of a spectrally positive stable law. If conditioned to reach a high level and suitably scaled, this random walk converges in law to a nondecreasing Markov process which can be interpreted as a spectrally positive Lévy process conditioned not to overshoot level 1.     

Reversible luminescence switching of a redox-active ferrocene-europium dyad

The copper-catalyzed cycloaddition reaction between a propargyl-appended europium complex and azidomethylferrocene yields a d-f dyad whose photophysical properties can be reversibly switched by varying the oxidation state of the ferrocene chromophore.     

Light-induced copper(II) coordination by a bicyclic tetraaza chelator through a ligand-to-metal charge-transfer reaction

To enable utilization of the broad potential of copper isotopes in nuclear medicine, rapid and robust chelation of the copper is required. Bowl adamanzanes (bicyclic tetraaza ligands) can form kinetically stable copper complexes, but they are usually formed at low rates unless high pH values and high temperatures are applied. We have investigated the effects of the variation in the pH, different anions, and UV irradiation on the chelation rate. UV spectra of mixtures of Cu(2+) and [2(4).3(1)]adz in water show the existence of a long-lived two-coordinated copper(II) intermediate (only counting coordinated amine groups) at pH above 6. These findings are supported by pH titrations of mixtures of Cu(2+) and [2(4).3(1)]adz in water. Irradiation of this complex in the ligand-to-metal charge-transfer (LMCT) band by a diode-array spectrophotometer leads to photodeprotonation and subsequently to formation of the four-coordinated copper(II) complex at a rate up to 7800-fold higher at 25 °C than in the dark. Anions in the solution were found to have three major effects: competitive inhibition due to Cu(II) binding anions, inhibition of the photoinduced transchelation from UV-absorbing anions, and photoredox inhibition from acido ligands capable of acting as electron donors in LMCT reactions. Dissolved O(2) was also found to result in photoredox inhibition.