Ultrafast vectorial and scalar dynamics of ionic clusters: Azobenzene solvated by oxygen

The ultrafast dynamics of clusters of trans-azobenzene anion (A–) solvated by oxygen molecules was investigated using femtosecond time-resolved photoelectron spectroscopy. The time scale for stripping off all oxygen molecules from A– was determined by monitoring in real time the transient of the A– rise, following an 800 nm excitation of A– (O2)n, where n=1–4. A careful analysis of the time-dependent photoelectron spectra strongly suggests that for n>1 a quasi-O4 core is formed and that the dissociation occurs by a bond cleavage between A– and conglomerated (O2)n rather than a stepwise evaporation of O2. With time and energy resolutions, we were able to capture the photoelectron signatures of transient species which instantaneously rise (2- for A–O2 and A·O4-·(O2)n–2 for A–(O2)n, where n=2–4. Subsequent to an ultrafast electron recombination, A– rises with two distinct time scales: a subpicosecond component reflecting a direct bond rupture of the A–-(O2)n nuclear coordinate and a slower component (1.6–36 ps, increasing with n) attributed to an indirect channel exhibiting a quasistatistical behavior. The photodetachment transients exhibit a change in the transition dipole direction as a function of time delay. Rotational dephasing occurs on a time scale of 2–3 ps, with a change in the sign of the transient anisotropy between A–O2 and the larger clusters. This behavior is a key indicator of an evolving cluster structure and is successfully modeled by calculations based on the structures and inertial motion of the parent clusters

Les acadjas traditionnels dans le sud-est du Bénin

This study mission on acadja, the traditional way of fishing in the lagoons of the South-East part of Benin, permits us to understand how well-established this fishing practice is, in terms of time and spatial extention. The exploitation of acadja has a great profitability but it also represents the source of some problems as deterioration of branches, deforestation and social conflits. However, when acadjas are rationally exploited, they constitute a hope for waters which are in the process of losing their biological richness

Mature Care and Nursing in Psychiatry: Notions Regarding Reciprocity in Asymmetric Professional Relationships

The idea behind this article is to discuss the importance and to develop the concept of reciprocity in asymmetric professional relationships. As an empirical starting point for an examination of the possible forms of reciprocity between patients and nurses in psychiatry, we chose two qualitative in-depth interviews with two different patients. The manners in which these two patients relate to medical personnel—one is dependent, the other is independent—show that this presents challenges to nurses. The theoretical context is provided by the notion of mature care as it has been developed by feminist-oriented ethics of care, in contrast to the notion of altruistic care. In relation to the concept of mature care, we discuss how nursing can be perceived in demanding relationships with patients in psychiatry. Reciprocity implies that, in principle, the interests of the nurses also matter in a nurse-patient relationship. We show that reciprocity—in practice—is complicated and challenging in a number of different ways. Mature care—with its systematic inclusion of relationships and reciprocity—provides an alternative understanding of what takes place between patients and nurses compared with an altruistic notion of care. As such, mature care can be regarded as an useful paradigm for nurse-patient relationships in psychiatry

Correlation in the transition metal based Heusler compounds Co2_2MnSi and Co2_2FeSi

Half-metallic ferromagnets like the full Heusler compounds with formula X$_2$YZ are supposed to show an integer value of the spin magnetic moment. Calculations reveal in certain cases of X = Co based compounds non-integer values, in contrast to experiments. In order to explain deviations of the magnetic moment calculated for such compounds, the dependency of the electronic structure on the lattice parameter was studied theoretically. In local density approximation (LDA), the minimum total energy of Co$_2$FeSi is found for the experimental lattice parameter, but the calculated magnetic moment is about 12% too low. Half-metallic ferromagnetism and a magnetic moment equal to the experimental value of $6\mu_B$ are found, however, only after increasing the lattice parameter by more than 6%. To overcome this discrepancy, the LDA$+U$ scheme was used to respect on-site electron correlation in the calculations. Those calculations revealed for Co$_2$FeSi that an effective Coulomb-exchange interaction $U_{eff}=U-J$ in the range of about 2eV to 5eV leads to half-metallic ferromagnetism and the measured, integer magnetic moment at the measured lattice parameter. Finally, it is shown in the case of Co$_2$MnSi that correlation may also serve to destroy the half-metallic behavior if it becomes too strong (for Co$_2$MnSi above 2eV and for Co$_2$FeSi above 5eV). These findings indicate that on-site correlation may play an important role in the description of Heusler compounds with localized moments.Comment: submitted to Phys. Rev.

Geometric, electronic, and magnetic structure of Co2_2FeSi: Curie temperature and magnetic moment measurements and calculations

In this work a simple concept was used for a systematic search for new materials with high spin polarization. It is based on two semi-empirical models. Firstly, the Slater-Pauling rule was used for estimation of the magnetic moment. This model is well supported by electronic structure calculations. The second model was found particularly for Co$_2$ based Heusler compounds when comparing their magnetic properties. It turned out that these compounds exhibit seemingly a linear dependence of the Curie temperature as function of the magnetic moment. Stimulated by these models, Co$_2$FeSi was revisited. The compound was investigated in detail concerning its geometrical and magnetic structure by means of X-ray diffraction, X-ray absorption and M\"o\ss bauer spectroscopies as well as high and low temperature magnetometry. The measurements revealed that it is, currently, the material with the highest magnetic moment ($6\mu_B$) and Curie-temperature (1100K) in the classes of Heusler compounds as well as half-metallic ferromagnets. The experimental findings are supported by detailed electronic structure calculations

Electronic structure, magnetism, and disorder in the Heusler compound Co2_2TiSn

Polycrystalline samples of the half-metallic ferromagnet Heusler compound Co$_2$TiSn have been prepared and studied using bulk techniques (X-ray diffraction and magnetization) as well as local probes ($^{119}$Sn M\"ossbauer spectroscopy and $^{59}$Co nuclear magnetic resonance spectroscopy) in order to determine how disorder affects half-metallic behavior and also, to establish the joint use of M\"ossbauer and NMR spectroscopies as a quantitative probe of local ion ordering in these compounds. Additionally, density functional electronic structure calculations on ordered and partially disordered Co$_2$TiSn compounds have been carried out at a number of different levels of theory in order to simultaneously understand how the particular choice of DFT scheme as well as disorder affect the computed magnetization. Our studies suggest that a sample which seems well-ordered by X-ray diffraction and magnetization measurements can possess up to 10% of antisite (Co/Ti) disordering. Computations similarly suggest that even 12.5% antisite Co/Ti disorder does not destroy the half-metallic character of this material. However, the use of an appropriate level of non-local DFT is crucial.Comment: 11 pages and 5 figure

Design of magnetic materials: Co2_2Cr1−x_{1-x}Fex_{x}Al

Doped Heusler compounds Co$_2$Cr$_{1-x}$Fe$_{x}$Al with varying Cr to Fe ratio $x$ were investigated experimentally and theoretically. The electronic structure of the ordered, doped Heusler compound Co$_2$Cr$_{1-x}$Fe$_{x}$Al ($x=n/4, n=0,1,2,3,4)$ was calculated using different types of band structure calculations. The ordered compounds turned out to be ferromagnetic with small Al magnetic moment being aligned anti-parallel to the 3d transition metal moments. All compounds show a gap around the Fermi-energy in the minority bands. The pure compounds exhibit an indirect minority gap, whereas the ordered, doped compounds exhibit a direct gap. Magnetic circular dichroism (MCD) in X-ray absorption spectra was measured at the $L_{2,3}$ edges of Co, Fe, and Cr of the pure compounds and the $x=0.4$ alloy in order to determine element specific magnetic moments. Calculations and measurements show an increase of the magnetic moments with increasing iron content. The experimentally observed reduction of the magnetic moment of Cr can be explained by Co-Cr site-disorder. The presence of the gap in the minority bands of Co$_2$CrAl can be attributed to the occurrence of pure Co$_2$ and mixed CrAl (001)-planes in the $L2_1$ structure. It is retained in structures with different order of the CrAl planes but vanishes in the $X$-structure with alternating CoCr and CoAl planes.Comment: corrected author lis

Comparison between semiempirical and experimental force fields of oligothiophenes as an approach for the calculations of the vibrational spectrum of the polymer

The vibrational spectra of oligomers of thiophene are treated theoretically with the main purpose to derive information for the interpretation of the spectra of polythiophene and isotopic derivatives. In the present work, we fiit compare the calculated MNDC Pulay scaled force field of thiophene molecule with an experimental harmonic force field that we have obtained by least-square refinement on nine isotopic derivatives. The scaling factors were transferred from thiophene for the computation of the vibrational spectrum of polythiophene

Urban water system metabolism assessment using WaterMet2 model

12th International Conference on Computing and Control for the Water Industry, CCWI2013, 2013-09-06, 2013-09-09, Perugia, ItalyThis paper presents a new "WaterMet2" model for integrated modelling of an urban water system (UWS). The model is able to quantify the principal water flows and other main fluxes in the UWS. The UWS in WaterMet2 is characterised using four different spatial scales (indoor area, local area, subcatchment and system area) and a daily temporal resolution. The main subsystems in WaterMet2 include water supply, water demand, wastewater and cyclic water recovery. The WaterMet2 is demonstrated here through modelling of the urban water system of Oslo city in Norway. Given a fast population growth, WaterMet2 analyses a range of alternative intervention strategies including 'business as usual', addition of new water resources, increased rehabilitation rates and water demand schemes to improve the performance of the Oslo UWS. The resulting five intervention strategies were compared with respect to some major UWS performance profiles quantified by the WaterMet2 model and expert's opinions. The results demonstrate how an integrated modelling approach can assist planners in defining a better intervention strategy in the future.This work was carried out as part of the ‘TRansition to Urban water Services of Tomorrow’ (TRUST) project. The authors wish to acknowledge the European Commission for funding TRUST project in the 7th Framework Programme under Grant Agreement No. 265122