Ions of the superheavy elements in vacuum and in solution

The extension of the Periodic Table into the range of unknown atomic numbers of above one hundred requires relativistic calculations. The results of the latter are used to indicate probable values for X-ray transition lines which will be useful for identification of the atomic species formed during collision between accelerated ions and the target. If the half-lives of the isotopes are long, then the chemistry of these new species becomes an important question which is reviewed for E110, E 111 and E112. The possible structural chemistry of the elements E108 to E112 is suggested. Finally the effects of solvation on ions of the actinide and superheavy elements have been studied.

Solution of the time dependent Dirac-Fock-Slater equation for many-electron collisions systems using a time window method

We present a new scheme to solve the time dependent Dirac-Fock-Slater equation (TDDFS) for heavy many electron ion-atom collision systems. Up to now time independent self consistent molecular orbitals have been used to expand the time dependent wavefunction and rather complicated potential coupling matrix elements have been neglected. Our idea is to minimize the potential coupling by using the time dependent electronic density to generate molecular basis functions. We present the first results for 16 MeV S{^16+} on Ar.

Constructing a ‘moment of crisis’ and its adequate solution

The rejection of the European Constitution marks an important crystallization point for debate about the European Union (EU) and the integration process. The European Constitution was envisaged as the founding document of a renewed and enlarged European Union and thus it was rather assumed to find wide public support. Its rejection was not anticipated. The negative referenda in France and the Netherlands therefore led to a controversial debate about the more fundamental meaning and the consequences of the rejection both for the immediate state of affairs as well as for the further integration process. The rejection of the Constitution and the controversy about its correct interpretation therefore present an intriguing puzzle for political analysis. Although the treaty rejection was taken up widely in the field of European Studies, the focus of existing analyses has predominantly been on explaining why the current situation occurred. Underlying these approaches is the premise that by establishing the reasons for the rejection it is possible to derive the ‘true’ meaning of the event for the EU integration process. In my paper I rely on an alternative, discourse theoretical approach which aims to overcome the positivist perspective dominating the existing analyses. I argue that the meaning of the event ‘treaty rejection’ is not fixed or inherent to it but discursively constructed. The critical assessment of this concrete meaning-production is of high relevance as the specific meaning attributed to the treaty rejection effectively constrains the scope for supposedly ‘reasonable’ options for action, both in the concrete situation and in the further European integration process more generally. I will argue that the overall framing suggests a fundamental technocratic approach to governance from part of the Commission. Political struggle and public deliberation is no longer foreseen as the concrete solutions to the citizens’ general concerns are designed by supposedly apolitical experts. Through the communicative diffusion and the active implementation of this particular model of governance the Commission shapes the future integration process in a more substantial way than is obvious from its seemingly limited immediate problem-solving orientation of overcoming the ‘constitutional crisis’. As the European Commission is a central actor in the discourse production my analysis focuses on the specific interpretation of the situation put forward by the Commission. In order to work out the Commission’s particular take on the event I conducted a frame analysis (according to Benford/Snow) on a body of key sources produced in the context of coping with the treaty rejection.

On Solution Sets of Information Inequalities

We investigate solution sets of a special kind of linear inequality systems. In particular, we derive characterizations of these sets in terms of minimal solution sets. The studied inequalities emerge as information inequalities in the context of Bayesian networks. This allows to deduce important properties of Bayesian networks, which is important within causal inference.

Biofuel as the solution of alternative energy production?

There have being increasing debate on the prospects of biofuel becoming the next best alternative to solving the problem of CO2 emission and the escalating fuel prices, but the question is whether this assertion is true and also if it comes without any cost to pay. This paper seeks to find out whether this much praised alternative to solving these problems is a better option or another way for the developed countries to find more areas where they could get cheap land, labour and raw materials for the production of biofuel. This will focus mainly on some effects the growing biofuel production has on food security, livelihood of people, the environment and some land conflicts developing as a result of land grabbing for biofuel production in the developing countries.

Atomistic-continuum modeling of ultrafast laser-induced melting of silicon targets

In this work, we present an atomistic-continuum model for simulations of ultrafast laser-induced melting processes in semiconductors on the example of silicon. The kinetics of transient non-equilibrium phase transition mechanisms is addressed with MD method on the atomic level, whereas the laser light absorption, strong generated electron-phonon nonequilibrium, fast heat conduction, and photo-excited free carrier diffusion are accounted for with a continuum TTM-like model (called nTTM). First, we independently consider the applications of nTTM and MD for the description of silicon, and then construct the combined MD-nTTM model. Its development and thorough testing is followed by a comprehensive computational study of fast nonequilibrium processes induced in silicon by an ultrashort laser irradiation. The new model allowed to investigate the effect of laser-induced pressure and temperature of the lattice on the melting kinetics. Two competing melting mechanisms, heterogeneous and homogeneous, were identified in our big-scale simulations. Apart from the classical heterogeneous melting mechanism, the nucleation of the liquid phase homogeneously inside the material significantly contributes to the melting process. The simulations showed, that due to the open diamond structure of the crystal, the laser-generated internal compressive stresses reduce the crystal stability against the homogeneous melting. Consequently, the latter can take a massive character within several picoseconds upon the laser heating. Due to the large negative volume of melting of silicon, the material contracts upon the phase transition, relaxes the compressive stresses, and the subsequent melting proceeds heterogeneously until the excess of thermal energy is consumed. A series of simulations for a range of absorbed fluences allowed us to find the threshold fluence value at which homogeneous liquid nucleation starts contributing to the classical heterogeneous propagation of the solid-liquid interface. A series of simulations for a range of the material thicknesses showed that the sample width we chosen in our simulations (800 nm) corresponds to a thick sample. Additionally, in order to support the main conclusions, the results were verified for a different interatomic potential. Possible improvements of the model to account for nonthermal effects are discussed and certain restrictions on the suitable interatomic potentials are found. As a first step towards the inclusion of these effects into MD-nTTM, we performed nanometer-scale MD simulations with a new interatomic potential, designed to reproduce ab initio calculations at the laser-induced electronic temperature of 18946 K. The simulations demonstrated that, similarly to thermal melting, nonthermal phase transition occurs through nucleation. A series of simulations showed that higher (lower) initial pressure reinforces (hinders) the creation and the growth of nonthermal liquid nuclei. For the example of Si, the laser melting kinetics of semiconductors was found to be noticeably different from that of metals with a face-centered cubic crystal structure. The results of this study, therefore, have important implications for interpretation of experimental data on the kinetics of melting process of semiconductors.

Exact Solution of the Nonlinear Dynamics of Recurrent Neural Mechanisms for Direction Selectivity

Different theoretical models have tried to investigate the feasibility of recurrent neural mechanisms for achieving direction selectivity in the visual cortex. The mathematical analysis of such models has been restricted so far to the case of purely linear networks. We present an exact analytical solution of the nonlinear dynamics of a class of direction selective recurrent neural models with threshold nonlinearity. Our mathematical analysis shows that such networks have form-stable stimulus-locked traveling pulse solutions that are appropriate for modeling the responses of direction selective cortical neurons. Our analysis shows also that the stability of such solutions can break down giving raise to a different class of solutions ("lurching activity waves") that are characterized by a specific spatio-temporal periodicity. These solutions cannot arise in models for direction selectivity with purely linear spatio-temporal filtering.

Characterization of ZnO Nanorods Grown on GaN Using Aqueous Solution Method

Uniformly distributed ZnO nanorods with diameter 70-100 nm and 1-2μm long have been successfully grown at low temperatures on GaN by using the inexpensive aqueous solution method. The formation of the ZnO nanorods and the growth parameters are controlled by reactant concentration, temperature and pH. No catalyst is required. The XRD studies show that the ZnO nanorods are single crystals and that they grow along the c axis of the crystal plane. The room temperature photoluminescence measurements have shown ultraviolet peaks at 388nm with high intensity, which are comparable to those found in high quality ZnO films. The mechanism of the nanorod growth in the aqueous solution is proposed. The dependence of the ZnO nanorods on the growth parameters was also investigated. While changing the growth temperature from 60°C to 150°C, the morphology of the ZnO nanorods changed from sharp tip (needle shape) to flat tip (rod shape). These kinds of structure are useful in laser and field emission application.

Growth of ZnO Nanorods on GaN Using Aqueous Solution Method

Uniformly distributed ZnO nanorods with diameter 80-120 nm and 1-2µm long have been successfully grown at low temperatures on GaN by using the inexpensive aqueous solution method. The formation of the ZnO nanorods and the growth parameters are controlled by reactant concentration, temperature and pH. No catalyst is required. The XRD studies show that the ZnO nanorods are single crystals and that they grow along the c axis of the crystal plane. The room temperature photoluminescence measurements have shown ultraviolet peaks at 388nm with high intensity, which are comparable to those found in high quality ZnO films. The mechanism of the nanorod growth in the aqueous solution is proposed. The dependence of the ZnO nanorods on the growth parameters was also investigated. While changing the growth temperature from 60°C to 150°C, the morphology of the ZnO nanorods changed from sharp tip with high aspect ratio to flat tip with smaller aspect ratio. These kinds of structure are useful in laser and field emission application.

Certified Rapid Solution of Parametrized Linear Elliptic Equations: Application to Parameter Estimation

We present a technique for the rapid and reliable evaluation of linear-functional output of elliptic partial differential equations with affine parameter dependence. The essential components are (i) rapidly uniformly convergent reduced-basis approximations — Galerkin projection onto a space WN spanned by solutions of the governing partial differential equation at N (optimally) selected points in parameter space; (ii) a posteriori error estimation — relaxations of the residual equation that provide inexpensive yet sharp and rigorous bounds for the error in the outputs; and (iii) offline/online computational procedures — stratagems that exploit affine parameter dependence to de-couple the generation and projection stages of the approximation process. The operation count for the online stage — in which, given a new parameter value, we calculate the output and associated error bound — depends only on N (typically small) and the parametric complexity of the problem. The method is thus ideally suited to the many-query and real-time contexts. In this paper, based on the technique we develop a robust inverse computational method for very fast solution of inverse problems characterized by parametrized partial differential equations. The essential ideas are in three-fold: first, we apply the technique to the forward problem for the rapid certified evaluation of PDE input-output relations and associated rigorous error bounds; second, we incorporate the reduced-basis approximation and error bounds into the inverse problem formulation; and third, rather than regularize the goodness-of-fit objective, we may instead identify all (or almost all, in the probabilistic sense) system configurations consistent with the available experimental data — well-posedness is reflected in a bounded "possibility region" that furthermore shrinks as the experimental error is decreased.

Preconditioning and iterative solution of symmetric indefinite linear systems arising from interior point methods for linear programming

We study the preconditioning of symmetric indefinite linear systems of equations that arise in interior point solution of linear optimization problems. The preconditioning method that we study exploits the block structure of the augmented matrix to design a similar block structure preconditioner to improve the spectral properties of the resulting preconditioned matrix so as to improve the convergence rate of the iterative solution of the system. We also propose a two-phase algorithm that takes advantage of the spectral properties of the transformed matrix to solve for the Newton directions in the interior-point method. Numerical experiments have been performed on some LP test problems in the NETLIB suite to demonstrate the potential of the preconditioning method discussed.

Synthesis and Aggregation Behavior of Pluronic F87/Poly(acrylic acid) Block Copolymer with Doxorubicin

Poly(acrylic acid) (PAA) was grafted onto both termini of Pluronic F87 (PEO₆₇-PPO₃₉-PEO₆₇) via atom transfer radical polymerization to produce a novel muco-adhesive block copolymer PAA₈₀-b-F₈₇-b-PAA₈₀. It was observed that PAA₈₀-F₈₇-PAA₈₀ forms stable complexes with weakly basic anti-cancer drug, Doxorubicin. Thermodynamic changes due to the drug binding to the copolymer were assessed at different pH by isothermal titration calorimetry (ITC). The formation of the polymer/drug complexes was studied by turbidimetric titration and dynamic light scattering. Doxorubicin and PAA-b-F87-b-PAA block copolymer are found to interact strongly in aqueous solution via non-covalent interactions over a wide pH range. At pH>4.35, drug binding is due to electrostatic interactions. Hydrogen-bond also plays a role in the stabilization of the PAA₈₀-F₈₇-PAA₈₀/DOX complex. At pH 7.4 (α=0.8), the size and stability of polymer/drug complex depend strongly on the doxorubicin concentration. When CDOX <0.13mM, the PAA₈₀-F₈₇-PAA₈₀ copolymer forms stable inter-chain complexes with DOX (110 ~ 150 nm). When CDOX >0.13mM, as suggested by the light scattering result, the reorganization of the polymer/drug complex is believed to occur. With further addition of DOX (CDOX >0.34mM), sharp increase in the turbidity indicates the formation of large aggregates, followed by phase separation. The onset of a sharp enthalpy increase corresponds to the formation of a stoichiometric complex.

Possible solution of some essential zero problems in compositional data analysis

One of the tantalising remaining problems in compositional data analysis lies in how to deal with data sets in which there are components which are essential zeros. By an essential zero we mean a component which is truly zero, not something recorded as zero simply because the experimental design or the measuring instrument has not been sufficiently sensitive to detect a trace of the part. Such essential zeros occur in many compositional situations, such as household budget patterns, time budgets, palaeontological zonation studies, ecological abundance studies. Devices such as nonzero replacement and amalgamation are almost invariably ad hoc and unsuccessful in such situations. From consideration of such examples it seems sensible to build up a model in two stages, the first determining where the zeros will occur and the second how the unit available is distributed among the non-zero parts. In this paper we suggest two such models, an independent binomial conditional logistic normal model and a hierarchical dependent binomial conditional logistic normal model. The compositional data in such modelling consist of an incidence matrix and a conditional compositional matrix. Interesting statistical problems arise, such as the question of estimability of parameters, the nature of the computational process for the estimation of both the incidence and compositional parameters caused by the complexity of the subcompositional structure, the formation of meaningful hypotheses, and the devising of suitable testing methodology within a lattice of such essential zero-compositional hypotheses. The methodology is illustrated by application to both simulated and real compositional data

The age of excess : America 1920-1932.

Entre 1920 y 1932 Estados Unidos aumentó en gran medida su nivel de prosperidad y, a continuación, se estrelló en las profundidades de la depresión. América es la tierra de la oportunidad y su sistema democrático ofrece un sueño de libertad a pesar de los problemas raciales, la intolerancia política, la prohibición, los gangsters, la violencia y las diferencias religiosas. Estos años fueron los locos años veinte que terminaron con el Crash de 1929.Incluye fragmentos de fuentes históricas originales, así como, material de aprendizaje activo: ejercicios, preguntas y pruebas.

Estimates of electronic coupling for excess electron transfer in DNA

Electronic coupling Vda is one of the key parameters that determine the rate of charge transfer through DNA. While there have been several computational studies of Vda for hole transfer, estimates of electronic couplings for excess electron transfer (ET) in DNA remain unavailable. In the paper, an efficient strategy is established for calculating the ET matrix elements between base pairs in a π stack. Two approaches are considered. First, we employ the diabatic-state (DS) method in which donor and acceptor are represented with radical anions of the canonical base pairs adenine-thymine (AT) and guanine-cytosine (GC). In this approach, similar values of Vda are obtained with the standard 6-31 G* and extended 6-31++ G* basis sets. Second, the electronic couplings are derived from lowest unoccupied molecular orbitals (LUMOs) of neutral systems by using the generalized Mulliken-Hush or fragment charge methods. Because the radical-anion states of AT and GC are well reproduced by LUMOs of the neutral base pairs calculated without diffuse functions, the estimated values of Vda are in good agreement with the couplings obtained for radical-anion states using the DS method. However, when the calculation of a neutral stack is carried out with diffuse functions, LUMOs of the system exhibit the dipole-bound character and cannot be used for estimating electronic couplings. Our calculations suggest that the ET matrix elements Vda for models containing intrastrand thymine and cytosine bases are essentially larger than the couplings in complexes with interstrand pyrimidine bases. The matrix elements for excess electron transfer are found to be considerably smaller than the corresponding values for hole transfer and to be very responsive to structural changes in a DNA stack