Reaction-diffusion fronts under stochastic advection

We study front propagation in stirred media using a simplified modelization of the turbulent flow. Computer simulations reveal the existence of the two limiting propagation modes observed in recent experiments with liquid phase isothermal reactions. These two modes respectively correspond to a wrinkled although sharp propagating interface and to a broadened one. Specific laws relative to the enhancement of the front velocity in each regime are confirmed by our simulations.

Electric-field control of exchange bias in multiferroic epitaxial heterostructures

The magnetic exchange between epitaxial thin films of the multiferroic (antiferromagnetic and ferroelectric) hexagonal YMnO3 oxide and a soft ferromagnetic (FM) layer is used to couple the magnetic response of the FM layer to the magnetic state of the antiferromagnetic one. We will show that biasing the ferroelectric YMnO3 layer by an electric field allows control of the magnetic exchange bias and subsequently the magnetotransport properties of the FM layer. This finding may contribute to paving the way towards a new generation of electric-field controlled spintronic devices.

Exchange bias between magnetoelectric YMnO3 and ferromagnetic SrRuO3 epitaxial films

Orthorhombic YMnO3 (YMO) epitaxial thin films were deposited on SrTiO3 (STO) single-crystal substrates. We show that the out-of-plane texture of the YMO films can be tailored using STO substrates having (001), (110), or (111) orientations. We report on the magnetic properties of the YMO(010) films grown on STO(001) substrates. The dependence of the susceptibility on the temperature indicates that the films are antiferromagnetic below the Néel temperature (around 35 K). Orthorhombic YMO(010) films were also deposited on an epitaxial buffer layer of ferromagnetic and metallic SrRuO3 (SRO). The magnetic hysteresis loops of SRO show exchange bias at temperatures below the Néel temperature of YMO. These results confirm that the YMO films are antiferromagnetic and demonstrate that magnetoelectric YMO can be integrated in functional epitaxial architectures.

Loop bifurcation and magnetization rotation in exchange-biased Ni/FeF2

Exchange-biased Ni/FeF2 films have been investigated using vector coil vibrating-sample magnetometry as a function of the cooling field strength HFC . In films with epitaxial FeF2 , a loop bifurcation develops with increasing HFC as it divides into two sub-loops shifted oppositely from zero field by the same amount. The positively biased sub-loop grows in size with HFC until only a single positively shifted loop is found. Throughout this process, the negative and positive (sub)loop shifts maintain the same discrete value. This is in sharp contrast to films with twinned FeF2 where the exchange field gradually changes with increasing HFC . The transverse magnetization shows clear correlations with the longitudinal subloops. Interestingly, over 85% of the Ni reverses its magnetization by rotation, either in one step or through two successive rotations. These results are due to the single-crystal nature of the antiferromagnetic FeF2 , which breaks down into two opposite regions of large domains.

Microscopic origin of exchange bias in core/shell nanoparticles

We report the results of Monte Carlo simulations with the aim to clarify the microscopic origin of exchange bias in the magnetization hysteresis loops of a model of individual core/shell nanoparticles. Increase of the exchange coupling across the core/shell interface leads to an enhancement of exchange bias and to an increasing asymmetry between the two branches of the loops which is due to different reversal mechanisms. A detailed study of the magnetic order of the interfacial spins shows compelling evidence that the existence of a net magnetization due to uncompensated spins at the shell interface is responsible for both phenomena and allows to quantify the loop shifts directly in terms of microscopic parameters with striking agreement with the macroscopic observed values.

Semiclassical back reaction in the formation of a straight cosmic string

We derive the back reaction on the gravitational field of a straight cosmic string during its formation due to the gravitational coupling of the string to quantum matter fields. A very simple model of string formation is considered. The gravitational field of the string is computed in the linear approximation. The vacuum expectation value of the stress tensor of a massless scalar quantum field coupled to the string gravitational field is computed to one loop order. Finally, the back-reaction effect is obtained by solving perturbatively the semiclassical Einsteins equations.

Depth profile of uncompensated spins in an exchange bias system

We have used the unique spatial sensitivity of polarized neutron and soft x-ray beams in reflection geometry to measure the depth dependence of magnetization across the interface between a ferromagnet and an antiferromagnet. The net uncompensated magnetization near the interface responds to applied field, while uncompensated spins in the antiferromagnet bulk are pinned, thus providing a means to establish exchange bias.

An eclectic third generation model of financial and exchange rate crises

[cat] En aquest treball es presenta un model eclèctic que sistematitza la dinàmica de les crisis que s’autoconfimen, usant els principals aspectes de les tres tipologies dels models de crisis canviàries de tercera generació, amb la finalitat de descriure els fets que precipiten la renúncia al manteniment d’una paritat fixada. Les contribucions més notables són les implicacions per a la política econòmica, així com la pèrdua del paper del tipus de canvi com instrument d’ajust macroeconòmic, quan els efectes de balanç són una possibilitat real.

Spatial correlations and cross sections of clusters in the A + B -> 0 reaction

We consider the distribution of cross sections of clusters and the density-density correlation functions for the A+B¿0 reaction. We solve the reaction-diffusion equations numerically for random initial distributions of reactants. When both reactant species have the same diffusion coefficients the distribution of cross sections and the correlation functions scale with the diffusion length and obey superuniversal laws (independent of dimension). For different diffusion coefficients the correlation functions still scale, but the scaling functions depend on the dimension and on the diffusion coefficients. Furthermore, we display explicitly the peculiarities of the cluster-size distribution in one dimension.

Reaction-diffusion fronts under stochastic advection

We study front propagation in stirred media using a simplified modelization of the turbulent flow. Computer simulations reveal the existence of the two limiting propagation modes observed in recent experiments with liquid phase isothermal reactions. These two modes respectively correspond to a wrinkled although sharp propagating interface and to a broadened one. Specific laws relative to the enhancement of the front velocity in each regime are confirmed by our simulations.

Front propagation in the A+B->2A reaction under subdiffusion

We consider an irreversible autocatalytic conversion reaction A+B->2A under subdiffusion described by continuous-time random walks. The reactants transformations take place independently of their motion and are described by constant rates. The analog of this reaction in the case of normal diffusion is described by the Fisher-Kolmogorov-Petrovskii-Piskunov equation leading to the existence of a nonzero minimal front propagation velocity, which is really attained by the front in its stable motion. We show that for subdiffusion, this minimal propagation velocity is zero, which suggests propagation failure.

The prediction of chemical reactivity from first principles: Collision and reaction dynamics

Aquest treball fa una revisió de mesures experimentals i càlculs teòrics sobre la dinàmica de col·lisions i reaccions moleculars. Els experiments se centren en col·lisions, a energies intermèdies, que involucren sistemes del tipus ió-àtom i iómolècula, per les quals es mesuren seccions eficaces totals, estat a estat, així com aquelles que discerneixen les diferents contribucions del moment angular d'espín. Els resultats obtinguts s'interpreten satisfactòriament en termes d'acoblaments no adiabàtics entre els diferents estats electrònics dels sistemes col·lisionants. Els càlculs teòrics utilitzen la metodologia quasiclàssica, així com metodologies mecanoquàntiques recentment desenvolupades, tant aproximades com exactes. S'han obtingut resultats totalment convergits per sistemes tipus, mentre que s'han analitzat, de manera detallada i extensiva, les característiques dinàmiques de sistemes triatòmic, tetraatòmic i pentaatòmic.

State-to-state reaction probabilities within the quantum transition state framework

Rigorous quantum dynamics calculations of reaction rates and initial state-selected reaction probabilities of polyatomic reactions can be efficiently performed within the quantum transition state concept employing flux correlation functions and wave packet propagation utilizing the multi-configurational time-dependent Hartree approach. Here, analytical formulas and a numerical scheme extending this approach to the calculation of state-to-state reaction probabilities are presented. The formulas derived facilitate the use of three different dividing surfaces: two dividing surfaces located in the product and reactant asymptotic region facilitate full state resolution while a third dividing surface placed in the transition state region can be used to define an additional flux operator. The eigenstates of the corresponding thermal flux operator then correspond to vibrational states of the activated complex. Transforming these states to reactant and product coordinates and propagating them into the respective asymptotic region, the full scattering matrix can be obtained. To illustrate the new approach, test calculations study the D + H2(ν, j) → HD(ν′, j′) + H reaction for J = 0.

The role of dynamical polarization of the ligand-to-metal charge transfer excitations in the ab initio determination of effective exchange parameters

The role of the bridging ligand on the effective Heisenberg coupling parameters is analyzed in detail. This analysis strongly suggests that the ligand-to-metal charge transfer excitations are responsible for a large part of the final value of the magnetic coupling constant. This permits us to suggest a variant of the difference dedicated configuration interaction (DDCI) method, presently one of the most accurate and reliable for the evaluation of magnetic effective interactions. This method treats the bridging ligand orbitals mediating the interaction at the same level than the magnetic orbitals and preserves the high quality of the DDCI results while being much less computationally demanding. The numerical accuracy of the new approach is illustrated on various systems with one or two magnetic electrons per magnetic center. The fact that accurate results can be obtained using a rather reduced configuration interaction space opens the possibility to study more complex systems with many magnetic centers and/or many electrons per center.