Mechano-optical wavelength tuning in a photonic crystal microcavity with sub-1 V drive voltage

A micro-bimorph cantilever with self-aligned nanotips is monolithically integrated with a photonic crystal based device using optical and deep UV lithography techniques. Upon electrostatic actuation, the dielectric nanotips perturb the optical field, providing electromechano-optical modulation of light. Static tuning of the optical transmission spectra by more than 600 pm is measured with a sub-1 V drive voltage, resulting in a modulation as high as 21 dB. The observed strong electromechano-optical effect may find application in power efficient devices for optical communication networks, such as wavelength routing elements.     

Image feature based automatic correction of low-frequency spatial intensity variations in MR images

An automatic method of compensating for low-frequency variations in magnetic resonance images is presented. Small variations within a tissue type are modelled and a correction function is generated. The methods is based completely on image features and does not need a phantom or user interaction to generate the compensation function. This image correction simplifies digital image analysis and may enhance clinical evaluation. As a result, the correction technique reduces inhomogeneity and improves contrast. Our results show that the radiofrequency response variation of coils can be reduced. The segmentation process, even with a simple threshold method, produces more reliable results when corrected images are used. The presented method is most useful for images acquired in the sagital and coronal planes with circular local coils, or using surface coils, e.g., spine coils.     

Atmospheric chemistry of C3-C6 cycloalkanecarbaldehydes

The rate coefficients for the gas phase reaction of NO3 and OH radicals with a series of cycloalkanecarbaldehydes have been measured in purified air at 298 +/- 2 K and 760 +/- 10 Torr by the relative rate method using a static reactor equipped with long-path Fourier transform infrared (FT-IR) detection. The values obtained for the OH radical reactions (in units of 10(-11) cm3 molecule(-1) s(-1)) were the following: cyclopropanecarbaldehyde, 2.13 +/- 0.05; cyclobutanecarbaldehyde, 2.66 +/- 0.06; cyclopentanecarbaldehyde, 3.27 +/- 0.07; cyclohexanecarbaldehyde, 3.75 +/- 0.05. The values obtained for the NO3 radical reactions (in units of 10(-14) cm3 molecule(-1) s(-1)) were the following: cyclopropanecarbaldehyde, 0.61 +/- 0.04; cyclobutanecarbaldehyde, 1.99 +/- 0.06; cyclopentanecarbaldehyde, 2.55 +/- 0.10; cyclohexanecarbaldehyde, 3.19 +/- 0.12. Furthermore, the reaction products with OH radicals have been investigated using long-path FT-IR spectroscopy and proton-transfer-reaction mass spectrometry (PTR-MS). The measured carbon balances were in the range 89-97%, and the identified products cover a wide spectrum of compounds including nitroperoxycarbonyl cycloalkanes, cycloketones, cycloalkyl nitrates, multifunctional compounds containing carbonyl, hydroxy, and nitrooxy functional groups, HCOOH, HCHO, CO, and CO2.     

CoMFA modeling of human catechol O-methyltransferase enzyme kinetics

Three-dimensional QSAR models with different charge calculation methods (MOPAC-AM1-ESP, MOPAC-AM1-Coulson and Gasteiger-Hückel) were developed for predicting all three enzyme kinetic parameters Km, Vmax and Vmax/Km for catecholic substrates of human soluble catechol O-methyltransferase (S-COMT). The empirical parameters of 45 substrates were correlated to the steric and electronic molecular fields of the substrates utilizing Comparative Molecular Field Analysis (CoMFA). Alignment rules for CoMFA were developed based on the catalytic mechanism and crystal structure of S-COMT, and the analysis was optimized using an all-space search technique. Leave-one-out and leave-n-out cross-validation (with 5 and 10 cross-validation groups) was carried out, and all developed models proved to be statistically significant with q2 values up to 0.84. The models based on MOPAC charge calculations predicted the empirical values clearly better than the Gasteiger-Hückel method. The derived CoMFA coefficient contour maps of steric and electrostatic interactions correlated clearly with the S-COMT crystallographic structures.     

Ratio-based RTS determination in weight-restricted DEA models

This paper provides computationally efficient approaches for determining to which returns to scale (RTS) class a unit belongs in weight-restricted Data Envelopment Analysis (DEA) models. A non-traditional computational algorithm is introduced. The suggested approach is based on the calculation of certain ratios within the data set and offers obvious computational advantages over the traditional approaches involving the solution of standard DEA models. Some theorems and algorithms are given. Computational advantages of the provided results are discussed and one of the algorithms is illustrated using real world data.     

The synthesis of few-walled carbon nanotubes by the catalytic pyrolysis of methane and the kinetics of their accumulation

The kinetic dependences of the accumulation of carbon during pyrolysis of CH₄ mixed with H₂ on an Mo-Co/MgO catalyst with the atomic ratio Mo: Co: Mg = 3: 1: 76 at atmospheric pressure, temperature 900°C, and various CH₄ and H₂ partial pressures were determined by direct thermogravimetric measurements in combination with electron microscopic examination. The main solid pyrolysis products were found to be carbon nanotubes with two to five walls. The outside diameter of nanotubes changed from ～3 to 9 nm. A kinetic model of the accumulation of carbon was suggested. The model took into account the formation of two products, nanotubes and carbon deposited on their surface, process reversibility, and catalyst deactivation by nanotubes formed.     

Interactive evolutionary multi-objective optimization for quasi-concave preference functions

We present a new hybrid approach to interactive evolutionary multi-objective optimization that uses a partial preference order to act as the fitness function in a customized genetic algorithm. We periodically send solutions to the decision maker (DM) for her evaluation and use the resulting preference information to form preference cones consisting of inferior solutions. The cones allow us to implicitly rank solutions that the DM has not considered. This technique avoids assuming an exact form for the preference function, but does assume that the preference function is quasi-concave. This paper describes the genetic algorithm and demonstrates its performance on the multi-objective knapsack problem.     

Study of size-fractionated coal-combustion aerosols using instrumental neutron activation analysis

The chemical composition of aerosols emitted during coal combustion was studied as a function of particle size down to 0.01 m. The aerosol collections were carried out in a 81 MW capacity boiler that burned Venezuelan coal in a circulating fluidized bed combustion chamber. The samples were analyzed with upstream of the electrostatic precipitator using a Berner low-pressure impactor, which was quipped with a cyclone pre-cutter to avoid overloading of the first impaction stages. The samples were analyzed by INAA for up to about 40 elements. The elemental concentrations in the particulate matter for each impaction stage were plotted as a function of stage number (particle size). For the elements Na, Al, K, Ca, Sc, Ti, V, Ga, La and Sm, the concentration variation was limited to a factor of 2 to 4, and the concentrations of these elements were lower for the initial and final impactor stages than for the intermediate particle sizes. The variations were also limited to a factor of 2–4 for Mn, Fe, As, Sb and Th, butall these elements showed increasing concentrations with decreasing particle size. Still other elements, such as Ni, Cr, Co, Za, W, Mo and the halogens, were highly enriched (up to 20–100 fold) in the fine particles when compared with the coarse particles.     

CoMFA modeling of enzyme kinetics: K(m) values for sulfation of diverse phenolic substrates by human catecholamine sulfotransferase SULT1A3

Three-dimensional QSAR models were developed for predicting kinetic Michaelis constant (K(m)) values for phenolic substrates of human catecholamine sulfating sulfotransferase (SULT1A3). The K(m) values were correlated to the steric and electronic molecular fields of the substrates utilizing Comparative Molecular Field Analysis (CoMFA). The evaluated SULT1A3 substrate data set consisted of 95 different substituted phenols, catechols, catecholamines, steroids, and related structures for which the K(m) values were available. The data set was divided in three different subgroups in the initial analysis: (1). for the first CoMFA model substrates with only one reacting hydroxyl group were selected (n = 51), (2).the second model was build with structurally rigid substrates (n = 59), and (3). finally all substrates of the data set were included in the analysis (n = 95). Substrate molecules were aligned using the aromatic ring and the reacting hydroxyl group as a template. After the initial analysis different substrate alignment rules based on the existing knowledge of the SULT1A3 active site structure were evaluated. After this optimization a final CoMFA model was built including all 95 substrates of the data set. Cross-validated q(2) values (leave-one-out and leave-n-out) and coefficient contour maps were calculated for all derived CoMFA models. All four CoMFA models were statistically significant with q(2) values up to 0.624. These predictive QSAR models will provide us information about the factors that affect substrate binding at the active site of human catecholamine sulfotransferase SULT1A3.