An active and selective heterogeneous catalytic system for Michael addition

Potassium fluoride doped natural zeolite was found to be an efficient and selective solid base catalyst for 1,4-Michael addition. The catalyst is easily prepared and the workup procedure simplified by simple filtration.All products were obtained in high yields as well as short reaction times.     

Reconstructing the relaxation dynamics induced by an unknown heat bath

In quantum state tomography, one potential source of error is uncontrolled contact of the system with a heat bath whose detailed properties are not known, and whose impact on the system moreover varies between different runs of the experiment. Precisely these variations provide a handle for reconstructing the system?s effective relaxation dynamics. I propose a pertinent estimation scheme which is based on a steepest-descent ansatz and maximum likelihood. After reconstructing the relaxation dynamics, the original quantum state of the system can be constrained to a curve in state space.     

Alternative routes to equivalent classical models of a quantum system

<正>Coarse-graining of some sort is a fundamental and unavoidable step in any attempt to derive the classical mechanical behavior from the quantum formalism.We utilize the two-mode Bose-Hubbard model to illustrate how different coarse-grained systems can be naturally associated with a fixed quantum system if it is compatible with different dynamical algebras.Alternative coarse-grained systems generate different evolutions of the same physical quantities,and the difference becomes negligible only in the appropriate macro-limit.     

Studies of Anion Transport Through Supported Liquid Membrane

Abstract

Transport studies of anions were investigated through cellulose triacetate supported liquid membrane. The experimental variables explored were concentration of anions, sodium hydroxide, and stirring speed. The two-channel membrane system has been explored for the transport of carbonate ions from source to receiving phases. Carbonate ions are selectively transported through the cellulose triacetate supported liquid membrane in comparison with that of nitrate and sulfate. Sulfate and nitrate anions are strongly held in the cellulose triacetate membrane, and then stripped out later. Carbonate ions are loosely bound to the cellulose triacetate membrane and stripped out earlier.     

A Binary System of a Swallow-Tailed and a Double Swallow-Tailed Compound

The geometrical anisotropy in the shape of swallow-tailed ST liquid crystalline molecules results in an extremely strong tendency of an antiparallel order in the short range. Dielectric measurements on a binary system of a ST and a double ST compound show that even at a mole fraction of 0.5 this effect can be observed. The strong deviations from the statistical distribution of the directions of the molecular long axis is caused by the asymmetric repulsive forces and the dipole-dipole interaction.     

Competitive Coordination of Chloride and Fluoride Anions Towards Trivalent Lanthanide Cations (La3+ and Nd3+) in Molten Salts

Molten salt electrolysis is a vital technique to produce high-purity lanthanide metals and alloys. However, the coordination environments of lanthanides in molten salts, which heavily affect the related redox potential and electrochemical properties, have not been well elucidated. Here, the competitive coordination of chloride and fluoride anions towards lanthanide cations (La³⁺ and Nd³⁺) is explored in molten LiCl-KCl-LiF-LnCl₃ salts using electrochemical, spectroscopic, and computational approaches. Electrochemical analyses show that significant negative shifts in the reduction potential of Ln³⁺ occur when F⁻ concentration increases, indicating that the F⁻ anions interact with Ln³⁺ via substituting the coordinated Cl⁻ anions, and confirm [LnCl_xF_y]^3−x−y (y_max=3) complexes are prevailing in molten salts. Spectroscopic and computational results on solution structures further reveal the competition between Cl⁻ and F⁻ anions, which leads to the formation of four distinct Ln(III) species: [LnCl₆]³⁻, [LnCl₅F]³⁻, [LnCl₄F₂]³⁻ and [LnCl₄F₃]⁴⁻. Among them, the seven-coordinated [LnCl₄F₃]⁴⁻ complex possesses a low-symmetry structure evidenced by the pattern change of Raman spectra. After comparing the polarizing power (Z/r) among different metal cations, it was concluded that Ln−F interaction is weaker than that between transition metal and F⁻ ions.     

Hybrid Particle–Continuum Simulations of Polymer Brushes in Shear Flow

A hybrid particle–continuum method is used to study the shear flow confined between two opposing walls, one of which is coated with polymer chains. Molecular dynamics (MD) is used in the particle region near the brush and Navier–Stokes (NS) equations are applied in the remaining region where the continuum assumption holds. The information exchange from the continuum region to the particle region is implemented using the constrained particle dynamics. Both Couette shear flow and oscillatory flow are considered in the present work. The effect of the shear flow on the conformational characteristics of polymer brushes is analyzed. In the overlap region, the velocities obtained from MD simulations are smoothly connected with those from NS equations. Our investigations demonstrate that the hybrid particle–continuum model is valid in exploring the shear behavior of polymer brushes.     

Long-time simulation of a highly oscillatory Vlasov equation with an exponential integrator

We change a previous time-stepping algorithm for solving a multi-scale Vlasov–Poisson system within a Particle-In-Cell method, in order to perform accurate long-time simulations. As an exponential integrator, the new scheme allows us to use large time steps compared to the size of the oscillations in the solution.     

Surplus division and investment incentives in supply chains: A biform-game analysis

In this paper, we use a biform-game approach for analyzing the impact of surplus division in supply chains on investment incentives. In the first stage of the game, firms decide non-cooperatively on investments. In the second stage, the surplus is shared according to the Shapley value. We find that all firms have inefficiently low investment incentives which, however, depend on their position in the supply chain. Cross-subsidies for investment costs can mitigate, but not eliminate the underinvestment problem. Vertical integration between at least some firms.yields efficient investments, but may nevertheless reduce the aggregated payoff of the firms. We show how the size of our effects depends on the structure of the supply chain and the efficiency of the investment technology. Various extensions demonstrate that our results are qualitatively robust.     

Highly Selective Zeolite Topologies for Flue Gas Separation

The separation of carbon dioxide from flue gas is essential for the reduction of greenhouse gas emissions. In adsorptive methods, the challenge lies in the choice of suitable porous materials. Among all zeolite topologies, a number of adsorbents with pore dimensions in the range of the guest molecules were identified to allow an excellent separation by diffusion, and MRE and AFO zeolite topologies appear to be the best candidates based on equilibrium adsorption. Also, it was found that the behavior of this gas mixture in DFT and APD zeolites differed from the normal behavior.