Semiempirical and ab initio conformational analysis of 2-methylene-8,8-dimethyl-1,4,6,10-tetraoxaspiro[4.5] decane with application of GIAO-SCF methods to NMR spectrum interpretation

The GIAO-SCF method for calculating isotropic nuclear magnetic shielding values has been utilized to explain certain features in the ¹H-NMR spectrum of 2-methylene-8,8-dimethyl-1,4,6,10-tetraoxaspiro[4.5] decane. Population distributions of the low-energy conformers based on their ab initio energies were used to produce weighting factors for the individual calculated shielding values to calculate the weighted average of the shielding values for a complete set of conformers. The differences in ¹H chemical shifts between the hydrogens of the two methyl groups and between the axial and equatorial hydrogens in 2-methylene-8,8-dimethyl-1,4,6,10-tetraoxaspiro[4.5] decane were shown to be due to energy differences between the chair and boat orientations of the six-membered ring and contribution from a twist-boat conformation. Results suggest a hypothesis that intramolecular differences in chemical shift might be calculated to a greater degree of accuracy than chemical shifts calculated relative to a standard.     

A data-driven model for maximization of methane production in a wastewater treatment plant

A data-driven approach for maximization of methane production in a wastewater treatment plant is presented. Industrial data collected on a daily basis was used to build the model. Temperature, total solids, volatile solids, detention time and pH value were selected as parameters for the model construction. First, a prediction model of methane production was built by a multi-layer perceptron neural network. Then a particle swarm optimization algorithm was used to maximize methane production based on the model developed in this research. The model resulted in a 5.5% increase in methane production.     

A Continuous Local Motion Planning Framework for Unmanned Vehicles in Complex Environments

As the complexity of an unmanned vehicle’s operational environment increases so does the need to consider the obstacle space continually, and this is aided by splitting the motion planning functionality into distinct global and local layers. This paper presents a new continuous local motion planning framework, where the output and control space elements of the traditional receding horizon control problem are separated into distinct layers. This separation reduces the complexity of the local motion trajectory optimisation, enabling faster design and increased horizon length. The focus of this paper is on the output space component of this framework. Bezier polynomial functions are used to describe local motion trajectories which are constrained to vehicle performance limits and optimised to track a global trajectory. Development and testing is in simulation, targeted at a nonlinear model of a quadrotor unmanned air vehicle. The defined framework is used to provide situation-aware tracking of a global trajectory in the presence of static and dynamic obstacles, as well as realistic turbulence and gusts. Also demonstrated is the immediate-term decentralised deconfliction of multiple unmanned vehicles, and multiple formations of unmanned vehicles.     

Identifying plant species using mid-wave infrared (2.5–6 μm) and thermal infrared (8–14 μm) emissivity spectra

Plant species discrimination using remote sensing is generally limited by the similarity of their reflectance spectra in the visible, NIR and SWIR domains. Laboratory measured emissivity spectra in the mid infrared (MIR; 2.5 μm–6 μm) and the thermal infrared (TIR; 8 μm–14 μm) domain of different plant species, however, reveal significant differences. It is anticipated that with the advances in airborne and space borne hyperspectral thermal sensors, differentiation between plant species may improve. The laboratory emissivity spectra of thirteen common broad leaved species, comprising 3024 spectral bands in the MIR and TIR, were analyzed. For each wavelength the differences between the species were tested for significance using the one way analysis of variance (ANOVA) with the post-hoc Tukey HSD test. The emissivity spectra of the analyzed species were found to be statistically different at various wavebands. Subsequently, six spectral bands were selected (based on the histogram of separable pairs of species for each waveband) to quantify the separability between each species pair based on the Jefferies Matusita (JM) distance. Out of 78 combinations, 76 pairs had a significantly different JM distance. This means that careful selection of hyperspectral bands in the MIR and TIR (2.5 μm–14 μm) results in reliable species discrimination.     

Efficient additive kernels via explicit feature maps

Large scale nonlinear support vector machines (SVMs) can be approximated by linear ones using a suitable feature map. The linear SVMs are in general much faster to learn and evaluate (test) than the original nonlinear SVMs. This work introduces explicit feature maps for the additive class of kernels, such as the intersection, Hellinger's, and χ2 kernels, commonly used in computer vision, and enables their use in large scale problems. In particular, we: 1) provide explicit feature maps for all additive homogeneous kernels along with closed form expression for all common kernels; 2) derive corresponding approximate finite-dimensional feature maps based on a spectral analysis; and 3) quantify the error of the approximation, showing that the error is independent of the data dimension and decays exponentially fast with the approximation order for selected kernels such as χ2. We demonstrate that the approximations have indistinguishable performance from the full kernels yet greatly reduce the train/test times of SVMs. We also compare with two other approximation methods: Nystrom's approximation of Perronnin et al., which is data dependent, and the explicit map of Maji and Berg for the intersection kernel, which, as in the case of our approximations, is data independent. The approximations are evaluated on a number of standard data sets, including Caltech-101, Daimler-Chrysler pedestrians, and INRIA pedestrians.     

Structure–property relationships in polyurethanes derived from soybean oil

Two types of soy polyols have been prepared, one with secondary OH groups resulted from epoxidation of soybean oil followed by methanolysis (polyol type I) and the other with primary OH groups created from hydroformylation of soybean oil followed by hydrogenation (polyol type II). Cast polyurethane resins were prepared from these two types of polyols with Isonate 2143L, and rigid polyurethane foams were prepared from a blend of soy polyol and glycerol with PAPI 2901. Polyol II is much more reactive than polyol I towards polyurethane formation. This is evidenced from studies on polyurethane gel-times, glass transitions and rigid foam mechanical strengths. The reaction for the polyurethane formation is more complete for polyol II resulted from its higher reactivity than polyol I, although a less rigid polyurethane material is resulted from polyol II than from polyol I. Polyol type II also requires lower amounts of catalysts for rigid foam formulation. Both rigid foam systems produce foams having the required mechanical strength. The polyol II foam system behaves much like conventional rigid foam systems where the strength are proportional to system OH content, while the less reactive polyol I system does not.     

Near-infrared photodetection with a diruthenium complex having redox-switchable wavelength response

We report on the electrochromic behavior of a dinuclear ruthenium complex, which provides high environmental stability together with an intense absorption maximum at 1237 nm in solution in its +3 oxidation state. To verify its optoelectronic properties, we used this complex as the photoactive material in a planar photodetector prototype for near-infrared light pulses, succeeding in the detection of a train of light pulses at a wavelength of 1280 nm.     

The influence of thermomechanical treatment on the complex modulus of Mg alloy AZ31

Dynamic modulus analyses were performed on Mg alloy AZ31 following thermomechanical treatments to enable investigation of the influence of microstructural features created by plastic deformation on the elastic and the anelastic behavior of this alloy as quantified by variations in the complex elastic modulus (E* = E′ + iE″) with temperature. The real component or storage modulus (E′) determined for this alloy was 42.0 ± 2.5 GPa at 25 °C and it was independent of rolling direction and cold work up to 20 pct reduction in thickness. A broad peak was observed in the imaginary component or loss modulus (E″) around 175 °C (for a 1.0 Hz loading frequency), and it was determined that this peak is a superposition of at least four different relaxation mechanisms: a thermally activated mechanism related to precipitate phases near 153 °C and three peaks related to mechanical deformation at 165 °C, 188 °C, and 235 °C. The latter three peaks were also thermally activated with the activation energy determined to be 1.68 ± 0.04 eV. These mechanical relaxation peaks are attributed to microstructural features produced by cold work, and it is demonstrated that the stresses generated by cooling from heat-treatment temperatures influences these peaks. It is concluded that the grain boundary relaxation peak is above 350 °C.     

Sustainable Disposal of Domestic Sanitary Waste

The study presented is an example of the assessment of the relative sustainability of either option for disposal of domestic sanitary waste, either via the toilet or via the solid waste route. This required an evaluation of the total (social, economic, environmental, and technical) benefit/cost of implementing and adopting the alternative routes and an assessment of public responsiveness to encouragement to change sanitary waste disposal practices. It illustrates how, even for an apparently straightforward either/or question, the assessment of relative sustainability is complex and the amount of data needed to quantify sustainability indicators is prodigious. The study also provides an appraisal of the effectiveness of public campaigns to reduce waterborne disposal. Important information regarding public attitude and behavior in relation to wastewater systems has been acquired and lessons for ways of encouraging behavioral change to more sustainable ways of living have been gleaned.