Numerical Solution for the Non-linear Dirichlet Problem of a Branching Process

We give a probabilistic numerical approach for the nonlinear Dirichlet problem associated with a branching process. Main tools are the probabilistic representation of the solution with the measure-valued branching process, as well as specific techniques for the numerical solution of linear partial differential equations, introduced and developed by Milstein and Tretyakov, and Monte Carlo methods.     

Thermal behavior of Co<Subscript>x</Subscript>Fe<Subscript>3−x</Subscript>O<Subscript>4</Subscript>/SiO<Subscript>2</Subscript> nanocomposites obtained by a modified sol–gel method

The thermal behavior of Co_xFe_3?xO₄/SiO₂ nanocomposites obtained by direct synthesis starting from nonahydrate ferric nitrate and hexahydrate cobalt nitrate in different ratios with and without the addition of 1,4-butanediol was studied. For the synthesis of Co_xFe_3?xO₄ (x = 0.5–2.5) dispersed in the silica matrix a wide Co/Fe molar ratio was used. The decomposition processes, formation of crystalline phases, gases evolvement and mass changes during gels annealing at different temperatures were assessed by thermal analysis. The absence of succinate precursor and a low mass loss were observed in the case of the gel obtained in the absence of 1,4-butanediol. In case of gels obtained using a stoichiometric ratio of Co/Fe, no clear delimitation between Co and Fe succinates was observed, while for samples with a Fe or Co excess, the formation of the two succinates was observed. The evolution of the crystalline phase after annealing (673, 973 and 1273 K) investigated by X-ray diffraction analysis and Fourier transformed infrared spectrometry revealed that in samples with Fe excess, stoichiometric Fe/Co ratio or low Co excess, the cobalt ferrite (CoFe₂O₄) was obtained as a single phase, while in samples with higher cobalt excess, olivine (Co₂SiO₄) as a main phase, cobalt oxide and CoFe₂O₄ as secondary phases were obtained after annealing at 1273 K. The SEM images confirmed the nanoparticles embedding in the silica matrix, while the TEM and X-ray diffraction data showed that the obtained nanoparticles’ size was below 10 nm in most samples.     

van der Waals interactions are critical in Car–Parrinello molecular dynamics simulations of porphyrin–fullerene dyads

The interplay between electrostatic and van der Waals (vdW) interactions in porphyrin‐C₆₀ dyads is still under debate despite its importance in influencing the structural characteristics of such complexes considered for various applications in molecular photovoltaics. In this article, we sample the conformational space of a porphyrin‐C₆₀ dyad using Car–Parrinello molecular dynamics simulations with and without empirical vdW corrections. Long‐range vdW interactions, which are poorly described by the commonly used density functional theory functionals, prove to be essential for a proper dynamics of the dyad moieties. Inclusion of vdW corrections brings porphyrin and C₆₀ close together in an orientation that is in agreement with experimental observations. The structural differences arising from the vdW corrections are shown to be significant for several properties and potentially less important for others. Additionally, our Mulliken population analysis reveals that contrary to the common belief, porphyrin is not the primary electron donating moiety for C₆₀. In the considered dyad, fullerene's affinity for electrons is primarily satisfied by charge transfer from the amide group of the linker. However, we show that in the absence of another suitable bound donor, C₆₀ can withdraw electrons from porphyrin if it is sufficiently close. © 2015 Wiley Periodicals, Inc.     

Computation of viability kernels: a case study of by-catch fisheries

Traditional means of studying environmental economics and management problems consist of optimal control and dynamic game models that are solved for optimal or equilibrium strategies. Notwithstanding the possibility of multiple equilibria, the models’ users—managers or planners—will usually be provided with a single optimal or equilibrium strategy no matter how reliable, or unreliable, the underlying models and their parameters are. In this paper we follow an alternative approach to policy making that is based on viability theory. It establishes “satisficing” (in the sense of Simon), or viable, policies that keep the dynamic system in a constraint set and are, generically, multiple and amenable to each manager’s own prioritisation. Moreover, they can depend on fewer parameters than the optimal or equilibrium strategies and hence be more robust. For the determination of these (viable) policies, computation of “viability kernels” is crucial. We introduce a MATLAB application, under the name of VIKAASA, which allows us to compute approximations to viability kernels. We discuss two algorithms implemented in VIKAASA. One approximates the viability kernel by the locus of state space positions for which solutions to an auxiliary cost-minimising optimal control problem can be found. The lack of any solution implies the infinite value function and indicates an evolution which leaves the constraint set in finite time, therefore defining the point from which the evolution originates as belonging to the kernel’s complement. The other algorithm accepts a point as viable if the system’s dynamics can be stabilised from this point. We comment on the pros and cons of each algorithm. We apply viability theory and the VIKAASA software to a problem of by-catch fisheries exploited by one or two fleets and provide rules concerning the proportion of fish biomass and the fishing effort that a sustainable fishery’s exploitation should follow.     

Evaluation of antioxidant and cytoprotective activities of Arnica montana L. and Artemisia absinthium L. ethanolic extracts

ABSTRACT: BACKGROUND: Arnica montana L. and Artemisia absinthium L. (Asteraceae) are medicinal plants native to temperate regions of Europe, including Romania, traditionally used for treatment of skin wounds, bruises and contusions. In the present study, A. montana and A. absinthium ethanolic extracts were evaluated for their chemical composition, antioxidant activity and protective effect against H2O2-induced oxidative stress in a mouse fibroblast-like NCTC cell line. RESULTS: A. absinthium extract showed a higher antioxidant capacity than A. montana extract as Trolox equivalent antioxidant capacity, Oxygen radical absorbance capacity and 2,2-diphenyl-1-picrylhydrazyl free radical-scavenging activity, in correlation with its flavonoids and phenolic acids content. Both plant extracts had significant effects on the growth of NCTC cells in the range of 10--100 mg/L A. montana and 10--500 mg/L A. absinthium. They also protected fibroblast cells against hydrogen peroxide-induced oxidative damage, at the same doses. The best protection was observed in cell pre-treatment with 10 mg/L A. montana and 10--300 mg/L A. absinthium, respectively, as determined by Neutral red and lactate dehydrogenase assays. In addition, cell pre-treatment with plant extracts, at these concentrations, prevented morphological changes induced by hydrogen peroxide. Flow-cytometry analysis showed that pre-treatment with A. montana and A. absinthium extracts restored the proportion of cells in each phase of the cell cycle. CONCLUSIONS: A. montana and A. absinthium extracts, rich in flavonoids and phenolic acids, showed a good antioxidant activity and cytoprotective effect against oxidative damage in fibroblast-like cells. These results provide scientific support for the traditional use of A. montana and A. absinthium in treatment of skin disorders.     

Thermal behavior and effect of SiO2 and PVA-SiO2 matrix on formation of Ni–Zn ferrite nanoparticles

Journal of Thermal Analysis and Calorimetry - The paper presents the synthesis of ZnFe2O4/SiO2, NiFe2O4/SiO2, Ni0.4Zn0.6Fe2O4/SiO2 and Ni0.4Zn0.6Fe2O4/PVA-SiO2 nanocomposites by a modified...     

Succinic,fumaric, adipic and oxalic acid cocrystals of promethazine hydrochloride

Novel cocrystals of promethazine hydrochloride [PTZ‐Cl; systematic name: N,N‐dimethyl‐1‐(10H‐phenothiazin‐10‐yl)propan‐2‐aminium chloride] with succinic acid (PTZ‐Cl‐succinic, C₁₇H₂₁N₂S⁺·Cl^?·0.5C₄H₆O₄), fumaric acid (PTZ‐Cl‐fumaric, C₁₇H₂₁N₂S⁺·Cl^?·0.5C₄H₄O₄) and adipic acid (PTZ‐Cl‐adipic, C₁₇H₂₁N₂S⁺·Cl^?·0.5C₆H₁₀O₄) were prepared by solvent drop grinding and slow evaporation from acetonitrile solution, along with two oxalic acid cocrystals which were prepared in tetrahydrofuran (the oxalic acid hemisolvate, PTZ‐Cl‐oxalic, C₁₇H₂₁N₂S⁺·Cl^?·0.5C₂H₂O₄) and nitromethane (the hydrogen oxalate salt, PTZ‐oxalic, C₁₇H₂₁N₂S⁺·C₂HO₄^?). The crystal structures obtained by crystallization from tetrahydrofuran and acetonitrile include the Cl^? ion in the lattice structures, while the Cl^? ion is missing from the crystal structure obtained by crystallization from nitromethane (PTZ‐oxalic). In order to explain the formation of the two types of supramolecular configurations with oxalic acid, the intermolecular interaction energies were calculated in the presence of the two solvents and the equilibrium configurations were determined using density functional theory (DFT). The cocrystals were studied by X‐ray diffraction, IR spectroscopy and differential scanning calorimetry. Additionally, a stability test under special conditions and water solubility were also investigated. PTZ‐Cl‐succinic, PTZ‐Cl‐fumaric and PTZ‐Cl‐adipic crystallized having similar lattice parameter values, and showed a 2:1 PTZ‐Cl to dicarboxylic acid stoichiometry. PTZ‐Cl‐oxalic crystallized in a 2:1 stoichiometric ratio, while the structure lacking the Cl atom belongs has a 1:1 stoichiometry. All the obtained crystals exhibit hydrogen bonds of the type PTZ…Cl…(dicarboxylic acid)…Cl…PTZ, except for PTZ‐oxalic, which forms bifurcated bonds between the hydrogen oxalate and promethazinium ions, along with an infinite hydrogen‐bonded chain between the hydrogen oxalate anions.     

Analytic plastic potential for porous aggregates with matrix exhibiting tension-compression asymmetry

This paper is devoted to modeling the effects of the tension-compression asymmetry of the matrix on yielding of the void-matrix aggregate. The matrix plastic behavior is described by the Cazacu et al. [2006. Orthotropic yield criterion for hexagonal closed packed metals. Int. J. Plasticity 22, 1171-1194] isotropic yield criterion, which captures strength differential effects. Using an upper-bound approach, a new analytic isotropic plastic potential for a random distribution of spherical voids is obtained. The derived analytic potential is sensitive to the third invariant of the stress deviator and displays tension-compression asymmetry. In the case when the matrix material has the same yield in tension and compression, it reduces to Gurson's [1977. Continuum theory of ductile rupture by void nucleation and growth: Part I: Yield criteria and flow rules for porous ductile media. J. Eng. Mater. Technol. Trans. ASME Ser. H 99, 2-15.] criterion. Furthermore, the proposed criterion predicts the exact solution of a hollow sphere loaded in hydrostatic tension or compression. The accuracy of the proposed analytical criterion is assessed through comparisons with finite-element cell calculations.