Lattice Boltzmann method for polymer kinetic theory

The purpose of this work is to extend the applicability of the lattice Boltzmann method (LBM) to the field of polymer kinetic theory or more generally suspensions that could be described in the Fokker–Planck formalism. This method has been, in a first time, used for gas kinetic theory, where the resolution space corresponds to the physical space coordinate. In a second time is has been generalized to be applied to fluid flow involving different behaviours: turbulence, porous media, multiphase flow, etc. However this powerful, parallel, and efficient algorithm has not been applied for solving Fokker–Planck equations widely used to describe suspension kinetic theory. In this scale, molecular models involve a high computational costs because of the multidimensionality of the fully coupled micro–macro complex flow. The originality of this work consists to apply the lattice Boltzmann technique for solving Fokker–Planck equation based on a discretization of the configuration space where the resolution coordinates correspond to the microscopic configuration space (and not the physical coordinates). The result of this work emphasizes the optimality of the used technique that, in addition to its parallel ability, gathers the simplicity of the stochastic simulation and the robustness of the traditional fixed mesh support (such as the finite element method). Accuracy and convergence of the LBM will be compared to the stochastic and the finite element techniques for homogeneous shear flow.     

Dual lithium insertion and conversion mechanisms in a titanium-based mixed-anion nanocomposite

The electrochemical reaction of lithium with a vacancy-containing titanium hydroxyfluoride was studied. On the basis of pair distribution function analysis, NMR, and X-ray photoelectron spectroscopy, we propose that the material undergoes partitioning upon initial discharge to form a nanostructured composite containing crystalline Li(x)TiO(2), surrounded by a Ti(0) and LiF layer. The Ti(0) is reoxidized upon reversible charging to an amorphous TiF(3) phase via a conversion reaction. The crystalline Li(x)TiO(2) is involved in an insertion reaction. The resulting composite electrode, Ti(0)-LiF/Li(x)TiO(2) ? TiF(3)/ Li(y)TiO(2), allows reaction of more than one Li per Ti, providing a route to higher capacities while improving the energy efficiency compared to pure conversion chemistries.     

Synthesis and ionic conductivity of mixed substituted polysiloxanes with oligoethyleneoxy and cyclic carbonate substituents

New comb polysiloxanes with mixed substituents were synthesized by hydrosilylation of PMHS with 4-allyloxymethyl-[1,3]dioxolan-2-one and tri(ethylene glycol) allyl methyl ether (AMPEO₃). The effect of the incorporation of carbonate groups on ionic transport, viscosity and thermal properties has been investigated. When doped with lithium bis(trifluorosulfonyl) imide, LiTFSI, the mixed substituted polysiloxane polymers with varying carbonate content all exhibited conductivity higher than those for the polysiloxanes with pure carbonate or pure oligoethyleneoxy substituents. The maximum ambient conductivity in this series was 1.62× 10⁻⁴ S/cm, occurring for the polymer containing 8.5% polar carbonate groups at a doping level of EO/LiTFSI = 15. The impedance measurement results showed that polymers containing larger amounts of carbonate groups exhibited lower conductivity, probably because of their increased viscosity and higher glass transition temperature. The conduction mechanism for these new comb polymers obeys free volume theory, as indicated by conductivity data fit to the VTF equation. We dedicate this paper to Professor Dick Jones, polysilane pioneer and valued friend.     

Electrochemical Characterization of Carbon Solidlike Paste Electrode Assembled Using Different Carbon Nanoparticles

Solid like carbon paste electrodes (SCPEs) are built using different carbon materials namely carbon black N110, N220, N375, N772 and acetylene black. The electrochemical behavior of these electrodes and the influence of carbon black/paraffin ratio were studied and the results were discussed and compared to other electrodes prepared with graphite, mesoporous carbon and nanopowder carbon. Cyclic voltammetry, amperometry and electrochemical impedance spectroscopy were employed for their electrochemical and analytical characterizations. Amperometric measurements using N110, N220, N375 SCPEs with solid paraffin, showed a linear response of benzoquinone concentration with a detection limit of 75, 32 and 171 nM respectively.     

The window layers effect on the hardness improvement of space solar cells exposed to the 1 MeV electron irradiations

Because of their state of art technology, GaAs solar cells are generally preferred for spatial applications. Exposure to proton and electron irradiations, solar cells suffer significant degradation in their performance such as short circuit current and open circuit voltage. Adding a window layer helps in effectively reducing the surface recombination at the emitter surface of the solar cell without absorbing the useful light required for the device. It remains to study the physics of the window-emitter hetero-interface in order to understand how the window layer presence increases the minority carrier lifetime of the solar cell exposed to particles irradiation. In this work Numerical simulation has been used to study the AlxGa1-xAs window composition effect on the current–voltage characteristics of a GaAs solar cell under AM0 illumination and exposed to 1 MeV electron irradiation. To predict the effect of window layers on solar cells degradation, the current voltage characteristic are evaluated for different electron irradiation fluences. The findings are supported by experimental data. They lead us to get to know how the window layer improves resistance to electron irradiation through its own parameters.     

A new reformulation-linearization technique for bilinear programming problems

This paper is concerned with the development of an algorithm for general bilinear programming problems. Such problems find numerous applications in economics and game theory, location theory, nonlinear multi-commodity network flows, dynamic assignment and production, and various risk management problems. The proposed approach develops a new Reformulation-Linearization Technique (RLT) for this problem, and imbeds it within a provably convergent branch-and-bound algorithm. The method first reformulates the problem by constructing a set of nonnegative variable factors using the problem constraints, and suitably multiplies combinations of these factors with the original problem constraints to generate additional valid nonlinear constraints. The resulting nonlinear program is subsequently linearized by defining a new set of variables, one for each nonlinear term. This RLT process yields a linear programming problem whose optimal value provides a tight lower bound on the optimal value to the bilinear programming problem. Various implementation schemes and constraint generation procedures are investigated for the purpose of further tightening the resulting linearization. The lower bound thus produced theoretically dominates, and practically is far tighter, than that obtained by using convex envelopes over hyper-rectangles. In fact, for some special cases, this process is shown to yield an exact linear programming representation. For the associated branch-and-bound algorithm, various admissible branching schemes are discussed, including one in which branching is performed by partitioning the intervals for only one set of variables x or y, whichever are fewer in number. Computational experience is provided to demonstrate the viability of the algorithm. For a large number of test problems from the literature, the initial bounding linear program itself solves the underlying bilinear programming problem.This paper was presented at the II. IIASA Workshop on Global Optimization, Sopron (Hungary), December 9–14, 1990.     

Large deviations for Brownian motion in a random scenery

We prove large deviations principles in large time, for the Brownian occupation time in random scenery . The random field is constant on the elements of a partition of ^d into unit cubes. These random constants, say consist of i.i.d. bounded variables, independent of the Brownian motion {B_s,s0}. This model is a time-continuous version of Kesten and Spitzer's random walk in random scenery. We prove large deviations principles in ``quenched' and ``annealed' settings.Mathematics Subject Classification (2000):60F10, 60J55, 60K37     

Effect of some physical and chemical parameters on fluoride removal by nanofiltration

In natural waters, fluoride ions are necessary and beneficial for the human being. At higher level of F⁻ in water, it is toxic and detrimental to human health, leading to serious problems such as dental and skeleton fluorosis. According to the World Health Organization, the acceptable concentrations of fluoride in potable water are in the range of 0.7–1.5 mg L⁻¹. Various treatment technologies for fluoride removal from water have been used such as ion exchange, adsorption and membrane processes. In the present study, removal of fluoride ions from aqueous solutions was investigated using a polyamide thin film composite nanofiltration membrane denoted as HL 2514 T from Osmonics Company. Through this membrane, the mechanism of transport was investigated. The Kedem–Katchelsky model was applied in order to determine phenomenological parameters σ and P _s, respectively, the reflection coefficient of the membrane and the solute permeability of ions. The convective and diffusive parts of the mass transfer were quantified. The retention of monovalent and bivalent salts by this membrane shows that it is negatively charged. In the second part, retention of fluoride anions was investigated. Results show that the retention of fluoride by HL membrane exceeds 80%. The influence of the chemical parameters (feed concentration and ionic strength) and the physical parameters (applied pressure and recovery) on the elimination of fluoride was studied.     

ab-initio investigations of electronic and magnetic properties of the tetragonal chalcopyrite BeTiTe2 compound: DFT + U study

The spin-polarised structural, electronic, and magnetic properties of the chalcopyrite BeTiTe₂ compound in tetragonal structure (Be_0.50Ti_0.50Te) have been studied by employing first-principles full-potential linearised augmented plane wave plus local orbitals (FP-L/APW?+?lo) method within the density functional theory (DFT) and implemented in WIEN2k code. The exchange and correlation energy are described in two frameworks of GGA (generalised gradient approximation) and GGA?+?U (U is the Hubbard term). The structural analysis confirms that the ferromagnetic phase of the tetragonal BeTiTe₂ compound (Be_0.50Ti_0.50Te) is energetically more favourable; also different equilibrium lattice parameters, such as lattice constants (a₀ and c₀), bulk modulus (B₀), and its first-pressure derivative (B?) have been evaluated in both paramagnetic and ferromagnetic phases. The electronic results of the tetragonal BeTiTe₂ compound show a complete half-metallic behaviour. Moreover, the computed total magnetic moment of this compound is close to 4 μ_B, confirming its half-metallic ferromagnetic nature.