Application of Neural Networks to a Predictive Extended Corresponding States Model for Pure Halocarbon Thermodynamics

The extended corresponding states (ECS) model has been extensively studied for representing the thermodynamic surface of pure fluids and mixtures in the a ^R (, T) form, and the most advanced version is currently the one for hydrofluorocarbons, but the shape factors (, T) and (, T) have yet to be determined as analytical functions for the whole PT surface of a pure fluid. For a sample of pure halocarbons, this work aims to solve the fundamental problem of determining the individual shape functions over the entire PT domain through an innovative predictive procedure using a density model requiring only a single saturated liquid density input. An original algorithm using artificial neural networks enables the determination of the (, T) and (, T) functions from a priori knowledge of their functional forms. The proposed algorithm focuses on the determination of the residual Helmholtz energy a ^R (, T) for each fluid, subsequently allowing any other thermodynamic residual function to be calculated through the first and second derivatives of temperature and density. For each fluid studied, the model has been validated for residual functions against the same functions coming from highly accurate dedicated equations of state. The prediction accuracies reach average absolute deviation values ranging from 0.3 to 7.8%, spanning from vapor and liquid regions to supercritical conditions, while the corresponding results of the conventional ECS method range from 0.54 to 20%.     

Off-axis measurements of atmospheric trace gases by use of an airborne ultraviolet-visible spectrometer

An airborne UV-visible spectrometer, the Gas Analyzer Spectrometer Correlating Optical Differences, airborne version (GASCOD/A4pi) was successfully operated during the Airborne Polar Experiment, Geophysica Aircraft in Antarctica airborne campaign from Ushuaia (54 degrees 49' S, 68 degrees 18' W), Argentina in southern spring 1999. The instrument measured scattered solar radiation through three optical windows with a narrow field of view (FOV), one from the zenith, two from the horizontal, as well as actinic fluxes through 2pi FOV radiometric heads. Only a few airborne measurements of scattered solar radiation at different angles from the zenith are available in the literature. With our configuration we attempted to obtain the average line-of-sight concentrations of detectable trace gases. The retrieval method, based on differential optical absorption spectroscopy, is described and results for ozone are shown and compared with measurements from an in situ instrument as the first method of validation.     

Superconsistent Discretizations

We say that the approximation of a linear operator is superconsistent when the exact and the discrete operators coincide on a functional space whose dimension is bigger than the number of degrees of freedom needed in the construction of the discretization. By providing several examples, we show how to build up superconsistent schemes. Many open questions will be also rised and partially discussed.     

Space–Time Coding for Multiuser Ultra-Wideband Communications

In this paper, we present the construction of full rate, fully diverse, and totally real space-time (ST) codes for ultra-wideband (UWB) transmissions. In particular, we construct two families of codes adapted to real carrierless UWB communications that employ pulse position modulation, pulse amplitude modulation, or a combination of the two. The first family encodes adjacent symbols and is constructed from totally real cyclic division algebras. The second family encodes the pulses used to convey one information symbol, and permits achieving high performance levels with reduced complexity. The first family of codes achieves only a fraction of the coding gain of the second one. Moreover, these coding gains are independent from the size of the transmitted constellation. For time-hopping multiple-access channels, the amplitude spreading code associated with the second family of codes is taken to be user-specific. In this case, a simple design criterion is proposed, and spreading matrices constructed according to this criterion permit reducing the level of multiple-access interference (MAI). Simulations performed over realistic indoor UWB channels verify the theoretical claims and show high performance levels and better immunity against MAI     

Evolution of hypervariable region 1 of hepatitis C virus in primary infection

The hypervariable region 1 (HVR-1) of the putative envelope encoding E2 region of hepatitis C virus (HCV) RNA was analyzed in sequential samples from three patients with acute type C hepatitis infected from different sources to address (i) the dynamics of intrahost HCV variability during the primary infection and (ii) the role of host selective pressure in driving viral genetic evolution. HVR-1 sequences from 20 clones per each point in time were analyzed after amplification, cloning, and purification of plasmid DNA from single colonies of transformed cells. The intrasample evolutionary analysis (nonsynonymous mutations per nonsynonymous site [Ka], synonymous mutations per synonymous site [Ks], Ka/Ks ratio, and genetic distances [gd]) documented low gd in early samples (ranging from 2. 11 to 7.79%) and a further decrease after seroconversion (from 0 to 4.80%), suggesting that primary HCV infection is an oligoclonal event, and found different levels and dynamics of host pressure in the three cases. The intersample analysis (pairwise comparisons of intrapatient sequences; rKa, rKs, rKa/rKs ratio, and gd) confirmed the individual features of HCV genetic evolution in the three subjects and pointed to the relative contribution of either neutral evolution or selective forces in driving viral variability, documenting that adaptation of HCV for persistence in vivo follows different routes, probably representing the molecular counterpart of the viral fitness for individual environments.     

Top-down characterization of nucleic acids modified by structural probes using high-resolution tandem mass spectrometry and automated data interpretation

A top-down approach based on sustained off-resonance irradiation collision-induced dissociation (SORI-CID) has been implemented on an electrospray ionization (ESI) Fourier transform mass spectrometer (FTMS) to characterize nucleic acid substrates modified by structural probes. Solvent accessibility reagents, such as dimethyl sulfate (DMS), 1-cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate (CMCT), and beta-ethoxy-alpha-ketobutyraldehyde (kethoxal, KT) are widely employed to reveal the position of single- vs double-stranded regions and obtain the footprint of bound proteins onto nucleic acids structures. Established methods require end-labeling of the nucleic acid constructs, probe-specific chemistry to produce strand cleavage at the modified nucleotides, and analysis by polyacrylamide gel electrophoresis to determine the position of the susceptible sites. However, these labor-intensive procedures can be avoided when mass spectrometry is used to identify the probe-induced modifications from their characteristic mass signatures. In particular, ESI-FTMS can be directly employed to monitor the conditions of probe application to avoid excessive alkylation, which could induce unwanted distortion or defolding of the substrate of interest. The sequence position of the covalent modifications can be subsequently obtained from classic tandem techniques, which allow for the analysis of individual target adducts present in complex reaction mixtures with no need for separation techniques. Selection and activation by SORI-CID has been employed to reveal the position of adducts in nucleic acid substrates in excess of 6 kDa. The stability of the different covalent modifications under SORI-CID conditions was investigated. Multiple stages of isolation and activation were employed in MS(n)() experiments to obtain the desired sequence information whenever the adduct stability was not particularly favorable, and SORI-CID induced the facile loss of the modified base. A new program called MS2Links was developed for the automated reduction and interpretation of fragmentation data obtained from modified nucleic acids. Based on an algorithm that searches for plausible isotopic patterns, the data reduction module is capable of discriminating legitimate signals from noise spikes of comparable intensity. The fragment identification module calculates the monoisotopic mass of ion products expected from a certain sequence and user-defined covalent modifications, which are finally matched with the signals selected by the data reduction program. Considering that MS2Links can generate similar fragment libraries for peptides and their covalent conjugates with other peptides or nucleic acids, this program provides an integrated platform for the structural investigation of protein-nucleic acid complexes based on cross-linking strategies and top-down ESI-FTMS.     

Sensitivity Analysis Methods to Design Optimal Ship Hulls

Automatic procedures for the design of ship hull geometries yielding minimal wave resistance and wave breaking are an attractive opportunity from both the economical and practical standpoints. Estimating the cost function gradient according to the Sensitivity Equation and Adjoint Methods (SEM, AM) instead of using the standard finite difference approximations has the potential of reducing the computational cost of the overall optimization procedure. Aim of this paper is to assess the actual extent of the cost reduction. Speed-up factors of up to 3.3 have been obtained in the evaluation of the cost function gradient and of about 1.6 in the overall optimization procedure applied to an optimal shape design problem of an existing tanker ship. The SEM and AM methods perform better than finite differences mainly because of (i) the smaller number of flow solutions needed to compute the cost function gradient and (ii) the opportunity of using the same LU factored matrix for both the flow solver and the SEM or AM equations, a circumstance arising as a consequence of having chosen a linearized potential flow model of the 3D free-surface problem.     

Growth and photoelectrochemical behaviour of electrodeposited ZnO thin films for solar cells

Thin zinc oxide films were deposited potentiostatically from zinc nitrate aqueous solutions on ITO substrates. The influence of experimental parameters (temperature, electrolyte concentration, deposition potential) on structure and morphology of films was investigated. Deposited films were generally polycrystalline in structure, even if growth according to preferential planes occurs in certain conditions. The effect of thermal treatments in air at 150 and 350 °C was also studied. In some cases, Cl species were incorporated into deposit by adding zinc chloride to the electrolyte. A photoelectrochemical investigation, performed in neutral solution before and after thermal treatment, gives more information on film structure and reveals improvement of n-type semiconducting properties after annealing, suggesting diminution of defects and traps originated from the disordered regions of the oxide. In fact, after thermal treatment, the optical gap of the films decreases towards the value reported for the crystalline oxide. No apparent benefits in the semiconducting properties of the films were observed after incorporation of Cl species into the films.     

Hydroelastic optimization of a keel fin of a sailing boat: a multidisciplinary robust formulation for ship design

The paper presents a formulation for multidisciplinary design optimization of vessels, subject to uncertain operating conditions. The formulation couples the multidisciplinary design analysis with the Bayesian approach to decision problems affected by uncertainty. In the present context, the design specifications are no longer given in terms of a single operating design point, but in terms of probability density function of the operating scenario. The optimal configuration is that which maximizes the performance expectation over the uncertain parameters variation. In this sense, the optimal solution is “robust” within the stochastic scenario assumed. Theoretical and numerical issues are addressed and numerical results in the hydroelastic optimization of a keel fin of a sailing yacht are presented.     

Numerical prediction of turbulent flow and heat transfer in helically coiled pipes

Computational results were obtained for turbulent flow and heat transfer in curved pipes, representative of helically coiled heat exchangers. Following a grid refinement study, grid independent predictions from alternative turbulence models (k–?, SST k–ω and RSM–ω) were compared with DNS results and experimental pressure drop and heat transfer data. Using the SST k–ω and RSM–ω models, pressure drop results were in excellent agreement with literature data and the Ito correlation. For heat transfer, the literature is not comparably complete or accurate, but a satisfactory agreement was obtained in the range of available data. Unsatisfactory results, both for pressure drop and heat transfer, were given by the k–? model with wall functions. Following the validation study, the RSM–ω model was used to compute friction coefficients and Nusselt numbers in the range Re = 1.4·10⁴–8·10⁴, Pr = 0.7–5.6 and δ (coil curvature) = 3·10^?3–0.3. Power-law correlations were found unsuitable to fit the Re-, Pr- and δ-dependence of the Nusselt number, while the use of a properly formulated momentum-heat transfer analogy collapsed all results with high accuracy.