Water-induced formation of an alkali-ion dimer in cryptomelane nanorods

Tunneled metal oxides such as α-Mn₈O₁₆ (hollandite) have proven to be compelling candidates for charge-storage materials in high-density batteries. In particular, the tunnels can support one-dimensional chains of K⁺ ions (which act as structure-stabilizing dopants) and H₂O molecules, as these chains are favored by strong H-bonds and electrostatic interactions. In this work, we examine the role of water molecules in enhancing the stability of K⁺-doped α-Mn₈O₁₆ (cryptomelane). The combined experimental and theoretical analyses show that for high enough concentrations of water and tunnel-ions, H₂O displaces K⁺ ions from their natural binding sites. This displacement becomes energetically favorable due to the formation of K²⁺ dimers, thereby modifying the stoichiometric charge of the system. These findings have potentially significant technological implications for the consideration of cryptomelane as a Li⁺/Na⁺ battery electrode. Our work establishes the functional role of water in altering the energetics and structural properties of cryptomelane, an observation that has frequently been overlooked in previous studies.

Water displaces potassium ions and initiates the formation of a homonuclear dimer ion (K²⁺) in the tunnels of hollandite.     

Deformation Quantization for Systems with Fermions

Deformation quantization, which achieves the passage from classical mechanics to quantum mechanics by the replacement of the pointwise multiplication of functions on phase space by the star product, is a powerful tool for treating systems involving bosonic degrees of freedom, both in quantum mechanics and in quantum field theory. In the present paper we show how these methods may be naturally extended to systems involving fermions. In particular we show how supersymmetric quantum mechanics can be formulated in this approach and consider examples involving both non-relativistic and relativistic systems.     

Solid-phase approach towards the synthesis of functionalized imidazo[1,2-b]pyrazol-2-ones

The solid-phase synthesis of a series of imidazo[1,2-b]pyrazol-2-ones, an interesting 5,5-fused ring system, based on diverse set of hydrazine acids and malanonitriles is described. The method involves formation of 5-aminopyrazoles on solid support and subsequent cyclizative cleavage off the resin. Compounds were obtained in acceptable to excellent yields and are suitable for biological evaluation without further purification.     

Plasmon-induced terahertz absorption and photoconductivity in a grid-gated double-quantum-well structure

The terahertz absorption spectra of plasmon modes in a grid-gated double-quantum-well field-effect transistor structure is analyzed theoretically and numerically using the scattering matrix approach and is shown to faithfully reproduce strong resonant features of recent experimental observations of terahertz photo-conductivity in such a structure.     

Adaptive local grid refinement algorithms for finite-element collocation

An adaptive grid refinement procedure allows accurate solutions to advection-dominated, time-dependent flows using finite-element collocation. The technique relies on a data structure that is readily amenable to parallel computing. The paper discusses computational aspects of the method.     

Global Optimization of Stochastic Black-Box Systems via Sequential Kriging Meta-Models

This paper proposes a new method that extends the efficient global optimization to address stochastic black-box systems. The method is based on a kriging meta-model that provides a global prediction of the objective values and a measure of prediction uncertainty at every point. The criterion for the infill sample selection is an augmented expected improvement function with desirable properties for stochastic responses. The method is empirically compared with the revised simplex search, the simultaneous perturbation stochastic approximation, and the DIRECT methods using six test problems from the literature. An application case study on an inventory system is also documented. The results suggest that the proposed method has excellent consistency and efficiency in finding global optimal solutions, and is particularly useful for expensive systems.     

Cliffordization, spin, and fermionic star products

Deformation quantization is a powerful tool for quantizing theories with bosonic and fermionic degrees of freedom. The star products involved generate the mathematical structures which have recently been used in attempts to analyze the algebraic properties of quantum field theory. In the context of quantum mechanics they provide a quantization procedure for systems with either bosonic or fermionic degrees of freedom. We illustrate this procedure for a number of physical examples, including bosonic, fermionic, and supersymmetric oscillators. We show how non-relativistic and relativistic particles with spin can be naturally described in this framework.     

A modified method of characteristics incorporating streamline diffusion

A hybrid finite-element method, combining ideas from a modified method of characteristics and the streamline diffusion method, delivers accurate solutions to the advection–diffusion equation. An error analysis for the case of tensorial diffusion shows that the lowest-order version of the scheme, which allows one to use a symmetric linear solvers at each time step, possesses first-order accuracy in time and space. Numerical experiments demonstrate the scheme's ability to model advection-dominated transport of solute plumes without distorting sharp fronts. © 1995 John Wiley & Sons, Inc.     

Ultrafast creation and annihilation of space-charge domains in a semiconductor superlattice observed by use of Terahertz fields

We report an experimental study indicating ultrafast creation and annihilation of space-charge domains in a semiconductor superlattice under the action of a THz field. Our experiment was performed for an InGaAs/InAlAs superlattice with the conduction electrons undergoing miniband transport. We applied to a superlattice a dc bias that was slightly smaller than a critical bias necessary for the formation of space-charge domains caused by a static negative differential conductivity. Additionally subjecting the superlattice to a strong THz field, resulted in a dc transport governed by the formation of domains if the frequency of the field was smaller than an upper frequency limit (~3 THz). From this frequency limit for the creation and annihilation of domains we determined the characteristic time of the domain buildup. Our analysis shows that the buildup time of domains in a wide miniband and heavily doped superlattice is limited by the relaxation time due to scattering of the miniband electrons at polar optic phonons. Our results are of importance for both an understanding of ultrafast dynamics of pattern formation in nanostructures and the development of THz electronic devices.Received: 25 March 2004, Published online: 23 July 2004PACS: 72.20.Ht High-field and nonlinear effects - 72.30. + q High-frequency effects; plasma effects - 73.21.Cd SuperlatticesK.N. Alekseev: Permanent address: Department of Physical Sciences, P.O. Box 3000, University of Oulu FIN-90014, Finland.