Modeling of low-speed rarefied gas flows using a combined ES-BGK/DSMC approach

Modeling of low-speed gas flows at moderate Knudsen numbers, where conventional continuum CFD methods are inapplicable and kinetic methods are either inaccurate of prohibitively expensive, presents a significant challenge for computational modeling. In this work, an approach that combines a finite-volume solution of the ES-BGK model kinetic equation and the statistical DSMC method to accurately predict radiometric forces on a vane in large vacuum chamber filled with rarefied gas is presented. The approach in effect combines the accuracy of a statistical solution of the Boltzmann equation with the numerical efficiency of a deterministic solution of simplified model kinetic equations.     

Visible/near infrared-partial least-squares analysis of Brix in sugar cane juice: A test field for variable selection methods

Several variable selection algorithms were applied in order to sort informative wavelengths for building a partial least-squares (PLS) model relating visible/near infrared spectra to Brix degrees in samples of sugar cane juice. Two types of selection methods were explored. A first group was based on the PLS regression coefficients, such as the selection of coefficients significantly larger than their uncertainties, the estimation of the variable importance in projection (VIP), and uninformative variable elimination (UVE). The second group involves minimum error searches conducted through interval PLS (i-PLS), variable-size moving-window (VS-MW), genetic algorithms (GA) and particle swarm optimization (PSO). The best results were obtained using the latter two methodologies, both based on applications of natural computation. The results furnished by inspection of the spectrum of regression coefficients may be dangerous, in general, for selecting informative variables. This important fact has been confirmed by analysis of a set of simulated data mimicking the experimental sugar cane juice spectra.     

Transport properties of a rectangular array of highly conducting cylinders

The method of functional equations is applied to evaluate the effective conductivity tensor for a rectangular array of highly conducting cylinders. The Rayleigh sum S ₂ is calculated by Eisenstein and Weierstrass functions. Approximate analytical formula for the effective conductivity tensor are deduced.     

Electromagnetic properties of aluminosilicate‐filled polymer composites of poly(vinyl alcohol)–poly(vinyl pyrrolidone)

Nanocomposites of aluminocilicate are of growing interest not only because they offer exceptional reinforcement at very low filler concentrations, but also because of their electromagnetic properties and natural origin. Aluminosilicate‐filled biodegradable composites of poly(vinyl alcohol) (PVA) and poly(vinyl pyrrolidone) (PVP) were prepared by a conventional solvent casting technique using glass plates as the casting surfaces. The aluminosilicate used in this study is a multicomponent natural clay material. Its average particle size is 23–24 nm. The dielectric and magnetic properties of composite materials of PVA‐PVP and aluminosilicate were investigated in wide frequency ranges from 1 MHz to 1 GHz. The complex permittivity spectra (ε* = ε′ – jε″) had a relaxation type frequency dispersion with an ill‐defined broad resonance line width of the dielectric losses (ε″). The magnetic properties of composites are very low and are independent of the filler concentration. The new nanobiocomposites are brick red in color and weakly ferromagnetic in nature. POLYM. COMPOS., 26:739–744, 2005. © 2005 Society of Plastics Engineers     

Edge effects of roads on temperature, light, canopy cover, and canopy height in laurel and pine forests (Tenerife, Canary Islands)

The estimation of the road edge effect is useful to understand changes induced by the road network on ecosystems. Road networks on islands may break ecosystem integrity through microclimate edge effects, which are known to be associated with disturbances to animal and plant communities. Road edge effects have been scarcely studied on oceanic islands. In this paper we studied road edge effects on microclimate and canopy structure in laurel and pine forests in Tenerife (Canary Islands). We assessed depth of road edge effect for temperature at four vertical layers (soil, litter and air at 5 cm and 1.3 m above ground), light intensity, canopy cover and height, in transects running from narrow (6–7 m width) asphalt roads and dust trails to 100 m to the interior of both forests. We used an ANOVA procedure with Helmert difference contrasts to identify the distances along transects over which edge effects were significant. We detected significant gradients for most parameters but they were consistently narrow both within and between forests. In the laurel forest, we detected highly significant gradients for soil temperature, light, and canopy cover and height in both asphalt and unpaved roads. In the pine forest, we detected a highly significant gradient for soil temperature at asphalt roads, and a significant light gradient for both asphalt and unpaved roads. From the road edge to the forest interior, significant temperature changes persisted for only 3 m, light variation persisted for 6 m, and canopy cover and height changed significantly within the first 10 m. Asphalt roads and dust trails revealed different patterns of variation for temperature between edge and interior. No differences were found between the two types of roads in edge-interior trends for light or canopy structure. The abruptness of microclimate and canopy gradients was slightly higher in the laurel forest than in the pine forest, caused by a higher edge contrast in the former. The depth of the road edge effect found in laurel and pine forests was small, but it could have cumulative effects on forest microclimate and forest associated biota at the island scale. Such changes deserve attention by local road managers for planning and design purposes.     

Determination of ochratoxin A in wines by capillary liquid chromatography with laser induced fluorescence detection using dispersive liquid-liquid microextraction

A method based on reverse phase capillary high performance liquid chromatography (capillary HPLC) coupled to laser-induced fluorescence detection (LIF) has been proposed for the determination of ochratoxin A (OTA) in wine samples. An anionic micellar medium was added to the mobile phase for increasing the fluorescence intensity and peak efficiency. Dispersive liquid-liquid microextraction (DLLME) has been used as a simple and efficient sample pretreatment method for the analysis of OTA in wines, being optimised by means of experimental design. The limit of detection was 5.5 ng L(-1) (3 × S/N) and recoveries for different wines ranged from 91.7 to 98.1%. The proposed methodology could be classified as a green analytical chemistry alternative, combining the low organic solvent volumes required in the DLLME with the reduced consumption of mobile phase in capillary HPLC. The use of LIF as detector provided an extremely sensitive method for the determination of OTA in wines.     

Development and Applications of Coarse-Grained Models for RNA

In contrast to proteins, much less attention has been focused on the development of computational models for describing RNA molecules, which are being recognized as playing key roles in many cellular functions. Current atomically detailed force fields are not accurate enough to capture the properties of even simple nucleic acid constructs. In this article, we review our efforts to develop coarse-grained (CG) models that capture the underlying physics for the particular length scale of interest. Two models are discussed. One of them is the three interaction site (TIS) model, in which each nucleotide is represented by three beads corresponding to sugar, phosphate, and base. The other is the self-organized polymer (SOP) model, in which each nucleotide is represented as a single interaction center. Applications of the TIS model to study the complexity of hairpin formation and the effects of crowding in a shifting equilibrium between two conformations in human telomerase pseudoknot are described. The work on crowding illustrates a direct link to the activity of telomerase. We use the SOP model to describe the response of the Tetrahymena ribozyme to force. The simulated unfolding pathways agree well with single molecule pulling experiments. We also review predictions for the unfolding pathways for the Azoarcus ribozyme. The success of the CG applications to describe dynamics in RNA gives hope that more complex processes involving RNA-protein interactions can be tackled using variants of the proposed models.     

An Application of Computer‐Aided Molecular Design (CAMD) Using the Signature Molecular Descriptor–Part 2. Evaluating Newly Identified Surface Tension‐Reducing Substances for Potential Use as Shrinkage‐Reducing Admixtures

In this study, the use of computer‐aided molecular design (CAMD) is validated as a tool for enabling the discovery of new shrinkage‐reducing compounds for possible use in portland cement composites and is framed as one of many multiscale modeling tools in a broad hierarchy of possibilities. Twelve additives were tested for their ability to inhibit shrinkage in Type I ordinary portland cement under both autogenous and drying conditions. The 12 additives included two commercial shrinkage‐reducing admixtures (SRAs), two active ingredients of a commercial admixture [one of which was used to establish the quantitative structure–property relationships (QSPR)], two additional classified as potential SRA compounds based on the patent literature, four newly identified compounds predicted by using CAMD and an inverse quantitative structure–property relationship (I‐QSPR), and two other compounds use to establish the QSPR relationship. The newly identified I‐QSPR compounds were targeted for their ability to reduce the surface tension of water, a primary consideration for shrinkage‐reducing activity. Results for both drying shrinkage and autogenous shrinkage indicate that the designed compounds perform similar to commercial admixtures, yet have different chemical functionalities. Hydration data and set measurements were also considered since selection of new SRAs is a multiparameter problem with many constraints. Thus, these newly identified shrinkage‐reducing compounds can potentially provide additional options for use in portland cement concrete applications.     

A Novel Photoswitchable Azobenzene-Containing Local Anesthetic Ethercaine with Light-Controlled Biological Activity In Vivo

Pain is a common symptom that impairs the quality of life for people around the world. Local anesthetics widely used for pain relief have a number of side effects, which makes the development of both new drugs and new ways to control their activity particularly important. Photopharmacology makes it possible to reduce the side effects of an anesthetic and control its biological activity in the body. The purpose of this work was to create a new light-controlled local anesthetic and study its biological activity in animals. A compound with a simple scheme of synthesis was chosen to shift the UV-Vis absorption band towards the visible range of the spectrum and was synthesized for the first time. Some computer calculations were performed to make sure that the aforementioned changes would not lead to loss of biological activity. The micellar form of the new compound was prepared, and in vivo biological studies were carried out in rabbits. The existence of a local anesthetic effect, which disappeared almost completely on irradiation with light (λ = 395 nm), was shown using the surface anesthesia model. Moreover, the possibility of multiple reversible changes in the biological activity of ethercaine under the action of light was demonstrated. The latter compound manifests no local irritating effect, either. The data obtained indicate the prospects for the development of new compounds based on azobenzene for light-controlled local anesthesia.