Structural and energetic properties of Ni-Cu bimetallic clusters

The lowest-energy structures for all compositions of Ni n Cu m bimetallic clusters with N = n + m up to 20 atoms, N = 23, and N = 38 atoms have been determined using a genetic algorithm for unbiased structure optimization in combination with an embedded-atom method for the calculation of the total energy for a given structure. Comparing bimetallic clusters with homoatomic clusters of the same size, it is shown that the most stable structures for each cluster size are composed entirely of Ni atoms. Among the bimetallic clusters in the size range N = 2-20, the Ni N-1 Cu 1 clusters possess the highest stability. Further, it has been established that most of the bimetallic cluster structures have geometries similar to those of pure Ni clusters. The size N = 38 presents a special case, as the bimetallic clusters undergo a dramatic structural change with increasing atom fraction of Cu. Moreover, we have identified an icosahedron, a double, and a triple icosahedron with one, two, and three Ni atoms at the centers, respectively, as particularly stable structures. We show that in all global-minimum structures Ni atoms tend to occupy mainly high-coordination inner sites, and we confirm the segregation of Cu on the surface of Ni-Cu bimetallic clusters predicted in previous studies. Finally, it is observed that, in contrast to the bulk, the ground-state structures of the 15-, 16-, and 17-atom bimetallic clusters do not experience a smooth transition between the structures of the pure copper and the pure nickel clusters as a function of the relative number of the two types of atoms. For these sizes, the concentration effect on energy is more important than the geometric one.     

Electro-optic properties of nematic and ferroelectric liquid crystalline nanocolloids doped with partially reduced graphene oxide

Flakes of partially reduced graphene oxide (PRGO) were doped in nematic liquid crystals (NLCs) and ferroelectric liquid crystals (FLCs), respectively. The dielectric and electro-optical properties of NLCs doped with those flakes have been investigated. Threshold voltage and switching times are reduced by 30%–50%. This is primarily due to the decrease of the elastic properties of the nanocolloids compared to the non-doped nematics. The influence of the PRGO flakes on the spontaneous polarization, tilt angle and switching time of FLCs was investigated too. Such flakes reduce the response time by 40%–60%, increases spontaneous polarization by 20%–25% and increase the tilt angle by 15%–20%.     

Bethe Ansatz and the Spectral Theory of Affine Lie Algebra-Valued Connections I. The simply-laced Case

We study the ODE/IM correspondence for ODE associated to \({\widehat{\mathfrak{g}}}\)-valued connections, for a simply-laced Lie algebra \({\mathfrak{g}}\). We prove that subdominant solutions to the ODE defined in different fundamental representations satisfy a set of quadratic equations called \({\Psi}\)-system. This allows us to show that the generalized spectral determinants satisfy the Bethe Ansatz equations.     

A New Scheme of Integrability for (bi)Hamiltonian PDE

We develop a new method for constructing integrable Hamiltonian hierarchies of Lax type equations, which combines the fractional powers technique of Gelfand and Dickey, and the classical Hamiltonian reduction technique of Drinfeld and Sokolov. The method is based on the notion of an Adler type matrix pseudodifferential operator and the notion of a generalized quasideterminant. We also introduce the notion of a dispersionless Adler type series, which is applied to the study of dispersionless Hamiltonian equations. Non-commutative Hamiltonian equations are discussed in this framework as well.     

On the effect of 1,4-diazabicyclo[2.2.2]octane on the singlet-oxygen dimol emission: chemical generation of 1O2)2 in peroxide reactions

The acetone-catalyzed decomposition of monoperoxysulfate ions, the molybdate ion-induced decay of hydrogen peroxide, and the reactions of N-chlorosuccinimide or N-bromosuccinimide with hydrogen peroxide and of dimethyldioxirane with tertiary amines as well as the thermal decomposition of 1,4-dimethylnaphthalene endoperoxide lead to the chemiluminescence of singlet-oxygen dimol species (1O2)2 emitting at 634 and 703 nm. In contrast to the expected enhancement of (1O2)2 chemiluminescence upon addition of 1,4-diazabicyclo[2.2.2]octane (DABCO) [Deneke, C.F.; Krinsky, N. I. J. Am. Chem. Soc. 1976, 98, 3041. Di Mascio, P.; Sies, H. J. Am. Chem. Soc. 1989, 111, 2909.], quenching has been observed. Our data show that enhancement of singlet-oxygen dimol chemiluminescence is not a general phenomenon and, consequently, DABCO is not a reliable chemiluminescent probe for the presence of (1O2)2 in chemical and biochemical systems.     

Structural and compositional stability of Co oxide grown on (001) bct Co

Room temperature (RT) adsorption of oxygen on the (001) surface of metastable, cubic Co film epitaxially grown on a Fe substrate results in the formation of about 7 monolayers (ML) crystalline CoO film, in the typical rocksalt structure 45° rotated with respect to the square unit mesh of the underlying Co film. We investigated the stability of this oxide layer upon annealing in the RT–620 K temperature range, by means of primary-beam diffraction modulated electron emission (PDMEE), and X-ray photoelectron spectroscopy (XPS). For temperatures up to 570 K, film thickness and local order are preserved, in spite of an increasing number of Co and O atoms bonded in sites of reduced coordination. For larger temperatures, thickness also reduces, but the oxide film is still characterized by a high degree of CoO-like local order.     

Phenomenological model of chain-branching premixed flames

In this work, we introduce a global kinetic model that includes fuel, oxygen, products and two radical species involved in the reversible chain-branching, chain-propagation and chain-termination reactions. The model naturally extends the Zeldovich–Liñán and Zeldovich–Barenblatt–Dold models and can be used to describe both premixed and diffusion flames. Here it is applied to the problem of the deflagration wave propagation in the hydrocarbon fuel/air mixture with arbitrary equivalence ratio under the simplifying thermal-diffusive approximation. The conservation equations are solved numerically in order to obtain the velocity and structure of the combustion wave. It is demonstrated that the peak values of the adiabatic flame temperature and deflagration velocity are shifted towards the rich mixture composition if the reverse reactions of product decomposition are taken into account. The dependence of the flame speed and temperature on parameters of the system is analysed. The prospects of further investigation are discussed.     

Optimizing winter road maintenance operations under real-time information

This paper introduces a real-time optimization model that can be used by maintenance managers to develop and evaluate alternative resources allocation plans for winter road maintenance operations. The model takes into account a wide range of road and weather condition factors such as road network topology, road class, weather forecasts, and contractual service levels, and produces a vehicle dispatch schedule that is optimal with respect to operating costs and quality of service. The model is then used in an analysis on a realistic case to illustrate the potential impact of improved information on winter maintenance operations.     

Influence of water mist on propagation and suppression of laminar premixed flame

The combustion of premixed gas mixtures containing micro droplets of water was studied using one-dimensional approximation. The dependencies of the burning velocity and flammability limits on the initial conditions and on the properties of liquid droplets were analyzed. Effects of droplet size and concentration of added liquid were studied. It was demonstrated that the droplets with smaller diameters are more effective in reducing the flame velocity. For droplets vaporizing in the reaction zone, the burning velocity is independent of droplet size, and it depends only on the concentration of added liquid. With further increase of the droplet diameter the droplets are passing through the reaction zone with completion of vaporization in the combustion products. It was demonstrated that for droplets above a certain size there are two stable stationary modes of flame propagation with transition of hysteresis type. The critical conditions of the transition are due to the appearance of the temperature maximum at the flame front and the temperature gradient with heat losses from the reaction zone to the products, as a result of droplet vaporization passing through the reaction zone. The critical conditions are similar to the critical conditions of the classical flammability limits of flame with the thermal mechanism of flame propagation. The maximum decrease in the burning velocity and decrease in the combustion temperature at the critical turning point corresponds to predictions of the classical theories of flammability limits of Zel'dovich and Spalding. The stability analysis of stationary modes of flame propagation in the presence of water mist showed the lack of oscillatory processes in the frames of the assumed model.