Search for a reliable methodology for PSD determination based on a combined molecular simulation-regularization-experimental approach: The case of PHTS materials

We present here a methodology for searching a robust pore size distribution (PSD) for adsorbent materials. The method is based on a combination of individual adsorption isotherms, obtained from Grand Canonical Monte Carlo simulations, a regularization procedure to invert the adsorption integral equation (Tikhonov regularization solved by singular value decomposition), and the needed experimental adsorption isotherm. The selection of several parameters from the available choices to start the procedure are discussed here: the size of the kernel (number of individual pores and number of experimental adsorption points to be included), the fulfillment of the Discrete Picard condition, and the L-curve criteria, all leading to find a reliable and robust PSD. The procedure is applied to plugged hexagonal templated silicas (PHTS), synthesized, and characterized in our laboratory.     

A parametric representation of linguistic hedges in Zadeh’s fuzzy logic

This paper proposes a model for the parametric representation of linguistic hedges in Zadeh’s fuzzy logic. In this model each linguistic truth-value, which is generated from a primary term of the linguistic truth variable, is identified by a real number r depending on the primary term. It is shown that the model yields a method of efficiently computing linguistic truth expressions accompanied with a rich algebraic structure of the linguistic truth domain, namely De Morgan algebra. Also, a fuzzy logic based on the parametric representation of linguistic truth-values is introduced.     

Potential for micromachined actuation of ultra-wide continuously tunable optoelectronic devices

Tailored scaling represents a principle of success that, both in nature and in technology, allows the effectiveness of physical effects to be enhanced. Mutation and selection in nature are imitated in technology, e.g. by model calculation and design. Proper scaling of dimensions in natural photonic crystals and our fabricated artificial 1D photonic crystals (DBRs, distributed Bragg reflectors) enable efficient diffractive interaction in a specific spectral range. For our optical microsystems we illustrate that tailored miniaturization may also increase the mechanical stability and the effectiveness of spectral tuning by thermal and electrostatic actuation, since the relative significance of the fundamental physical forces involved considerably changes with scaling. These basic physical principles are rigorously applied in micromachined 1.55-μm vertical-resonator-based devices. We modeled, implemented and characterized 1.55-μm micromachined optical filters and vertical-cavity surface-emitting laser devices capable of wide, monotonic and kink-free tuning by a single control parameter. Tuning is achieved by mechanical actuation of one or several air-gaps that are part of the vertical resonator including two ultra-highly reflective DBR mirrors of strong refractive index contrast: (i) Δn=2.17 for InP/air-gap DBRs (3.5 periods) using GaInAs sacrificial layers and (ii) Δn=0.5 for Si₃N₄/SiO₂ DBRs (12 periods) with a polymer sacrificial layer to implement the air-cavity. In semiconductor multiple air-gap filters, a continuous tuning of >8% of the absolute wavelength is obtained. Varying the reverse voltage (U=0–5 V) between the membranes (electrostatic actuation), a tuning range of >110 nm was obtained for a large number of devices. The correlation of the wavelength and the applied voltage is accurately reproducible without any hysteresis. In two filters, tuning of 127 and 130 nm was observed for about ΔU=7 V. The extremely wide tuning range and the very small voltage required are record values to the best of our knowledge. For thermally actuated dielectric filters based on polymer sacrificial layers, Δλ/ΔU=-7 nm/V is found. Received: 10 May 2002 / Published online: 8 August 2002     

Pressure induced transitions in calcium: a tight-binding approach

A tight-binding (TB) hamiltonian for calcium is built with a high precision parametrization technique based on density functional calculations of the energy bands and the total energy at various lattice volumes. The new set of TB parameters is appropriate to study phenomena under pressures as high as 20 GPa. Specifically, both the metal to nonmetal transition at 4 GPa and the structural transition fcc to bcc at 19 GPa are well reproduced. These transitions and several static properties are in excellent agreement with experiments. Phonon frequencies, plasmon energy, melting temperature and the coefficient of thermal expansion were calculated with a molecular dynamics scheme of this TB hamiltonian.     

In‐situ synthesis of transparent and conductive carbon nanotube networks

A method for the production of transparent carbon nanotube networks (CNTNs) over transparent substrates was developed. In this method, CNTNs were grown directly in the target surface by applying the catalyst in specific zones of the substrate through lithographic techniques. The networks can be also transferred from the original substrate to other surfaces. The newly grown carbon nanotubes have a very high aspect ratio (>50000). Thus far, networks with an optical transmittance of 94% at 550 nm and a surface resistivity of 3.6 kΩ/sq have been produced. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Calculation of the surface energy of bcc transition metals by using the second nearest-neighbor modified embedded atom method

The surface energies for 24 surfaces of all bcc transition metals Fe, Cr, Mo, W, V, Nb and Ta have been calculated by using the second nearest-neighbor modified embedded atom method. The results show that, for all bcc transition metals, the order among three low-index surface energies E_(1 1 0) < E_(1 0 0) < E_(1 1 1) is in agreement with experimental results and E_(1 1 0) is also the lowest surface energy for various surfaces. So that from surface energy minimization, the (1 1 0) texture should be favorable in the bcc films. This is also consistent with experimental results. The surface energy for the other surfaces increases linearly with increasing angle between the surfaces (h k l) and (1 1 0). Therefore, a deviation of a surface orientation from (1 1 0) can be used to estimate the relative values of the surface energy.     

Current methods for site-directed structure generation

Summary There has been a rapid growth of interest in techniques for site-directed drug design, fuelled by the increasing availability of structural models of proteins of therapeutic importance, and by studies reported in the literature showing that potent chemical leads can be obtained by these techniques. Structure generation programs offer the prospect of discovering highly original lead structures from novel chemical families. Due to the fact that this technique is more-or-less still in its infancy, there are no case studies available that demonstrate the use of structure generation programs for site-directed drug design. Such programs were first proposed in 1986, and became commercially available in early 1992. They have shown their ability to reproduce, or suggest reasonable alternatives for, ligands in well-defined binding sites. This brief review will discuss the recent advances that have been made in the field of site-directed structure generation.     

Resonant Optical Absorption in Semiconductor Quantum Wells

We have calculated the intraband photon absorption coefficients of hot two-dimensional electrons interacting with polar-optical phonon modes in quantum wells. The dependence of the photon absorption coefficients on the photon wavelength λ is obtained both by using the quantum mechanical theory and by the balance-equation theory. It is found that the photon absorption spectrum displays a local resonant maximum, corresponding to LO energy, and the absorption peak vanishes with increasing the electronic temperature.     

Investigation on the barrier height and inhomogeneity of nickel silicide Schottky

The apparent Schottky barrier height (SBH) of the nickel silicide Schottky contacts annealed at different temperatures was investigated based on temperature dependence of I-V characteristic. Thermionic emission-diffusion (TED) theory, single Gaussian and double Gaussian models were employed to fit I-V experimental data. It is found the single Gaussian and double Gaussian SB distribution model can give a very good fit to the I-V characteristic of apparent SBH for different annealing temperatures. Also, the apparent SBH and the leakage current increase with annealing temperatures under reverse voltage. In addition, the homogeneity of interfaces for the samples annealed at temperatures of 500 and 600 °C is much better than that of the samples annealed at temperatures of 400, 700, and 800 °C. This may result from the phase transformation of nickel silicide due to the different annealing temperatures and from the low Schottky barrier (SB) patches.