An ab initio study on properties of cationic chalcogen bonds in XF2Y+⋯NCZ (X═H,CN, F; Y═S,Se; Z═H,Cl, Br) complexes

The geometries, interaction energies, and bonding properties of cationic chalcogen bonds are studied in binary complexes XF₂Y⁺?NCZ (X═H, CN, F; Y═S, Se; Z═H, Cl, Br). The nature of these interactions is studied by a vast number of methods, including molecular electrostatic potential (MEP), Noncovalent Interaction Index (NCI), quantum theory of atoms in molecules (QTAIM), and natural bond orbital (NBO) analyses. The interaction energies of these complexes vary between ?20.94?kcal/mol in HF₂S⁺?NCH and ?33.72?kcal/mol in F₃Se⁺?NCBr. According to the QTAIM analysis, all these cationic chalcogen bonds are classified as a closed-shell interaction with a partial covalent character. Moreover, cooperative effects between cationic chalcogen bond and hydrogen or halogen bond interactions are studied in ternary XF₂Y⁺?NCZ?NH₃ complexes. These cooperative effects are analyzed in terms of the parameters derived from the QTAIM and NBO analyses, and electron density difference plots.     

Current Distribution and Nonlinearity of Open-Ends and Gaps in Superconducting Microstrip Structures

Superconducting devices are known to produce nonlinear effects. In planar structures, these nonlinearities depend on the current distribution on the strip, which definitely depends on the structure of device. This paper used a numerical method based on 3D-FEM to obtain the current distribution in the open-ends and gaps in the superconducting microstrip structures. This is used to present the nonlinear distributed circuit modeling of these discontinuities and its impact on the nonlinear phenomenon. This nonlinear circuit model is used in the Harmonic Balance (HB) method to analyze nonlinearity in the superconducting microwave devices. Therefore, this simple accurate enough nonlinear circuit model is warmly welcomed to retire the seemingly inevitable use of time- and memory-consuming numerical techniques for nonlinear analysis of discontinuities in superconducting microwave structures. As an example, we analyze a microstrip superconducting end-coupled band pass filter (BPF). These results are very useful for optimizing the resonators of the superconducting microwave filters in order to minimize its nonlinear distortions.     

Effects of rarefaction,viscous dissipation and rotation mode on the first and second law analyses of rarefied gaseous slip flows confined between a rotating shaft and its concentric housing

A parametric analytical study is carried out to scrutinize the mechanism of fluid flow, heat transfer and entropy generation in a low-speed rarefied gaseous flow confined between a shaft and its concentric housing, i.e., the cylindrical Couette flow. In the first law analysis, closed form solutions for the radial temperature profiles are obtained by incorporating the calculated velocity distribution into the energy equation. The derivations for three thermal cases, which are founded on imposing different thermal conditions, namely, the Uniform Heat Flux (UHF) and the Constant Wall Temperature (CWT) boundary conditions, are presented. In the second law analysis, the contributions of thermal diffusion and fluid friction irreversibility to the total entropy generation in the micro domain are illustrated, and the relevant expressions for the Bejan number and the entropy generation number as well as the average entropy generation rate are derived. Finally, the variations of major variables with influential parameters such as the Knudsen number, the Brinkman number and rotation mode are investigated to elucidate the associated effects of rarefaction phenomenon, viscous dissipation and geometric condition on the characteristics of the flow.     

Thermal–economic–environmental analysis and multi-objective optimization of an internal-reforming solid oxide fuel cell–gas turbine hybrid system

In this article, an internal-reforming solid oxide fuel cell–gas turbine (IRSOFC–GT) hybrid system is modeled and analyzed from thermal (energy and exergy), economic, and environmental points of view. The model is validated using available data in the literature. Utilizing the genetic algorithm optimization technique, multi-objective optimization of modeled system is carried out and the optimal values of system design parameters are obtained. In the multi-objective optimization procedure, the exergy efficiency and the total cost rate of the system (including the capital and maintenance costs, operational cost (fuel cost), and social cost of air pollution for CO, NO_x, and CO₂) are considered as objective functions. A sensitivity analysis is also performed in order to study the effect of variations of the fuel unit cost on the Pareto optimal solutions and their corresponding design parameters. The optimization results indicate that the final optimum design chosen from the Pareto front results in exergy efficiency of 65.60% while it leads to total cost of 3.28 million US$ year⁻¹. It is also demonstrated that the payback time of the chosen design is 6.14 years.     

Stability analysis of shallow tunnels subjected to eccentric loads by a boundary element method

In this paper, stress behavior of shallow tunnels under simultaneous non-uniform surface traction and symmetric gravity loading was studied using a direct boundary element method(BEM). The existing fullplane elastostatic fundamental solutions to displacement and stress fields were used and implemented in a developed algorithm. The cross-section of the tunnel was considered in circular, square, and horseshoe shapes and the lateral coefficient of the domain was assumed as unit quantity. Double-node procedure of the BEM was applied at the corners to improve the model including sudden traction changes. The results showed that the method used was a powerful tool for modeling underground openings under various external as well as internal loads. Eccentric loads significantly influenced the stress pattern of the surrounding tunnel. The achievements can be practically used in completing and modifying regulations for stability investigation of shallow tunnels.     

Fabrication and characterization of microencapsulated PA with SiO<Subscript>2</Subscript> shell through sol–gel synthesis via sodium silicate precursor

In the present study, the microencapsulated phase change material with palmitic acid as core and inorganic SiO₂ shell was successfully fabricated by a sol–gel method in alkaline medium via sodium silicate precursor. The chemical compositions, crystalloid phase, microstructure and morphology of PA@SiO₂ microcapsule were studied by Fourier transform infrared spectroscopy, X-ray diffractometer, scanning electron microscopy and transmission electron microscopy. Differential scanning calorimetry and thermogravimetric analysis were used to determine the thermal properties and thermal stability of microcapsules, respectively. According to the XRD and FT-IR results, all the characteristic peaks of PA and SiO₂ were observed and there is no chemical reaction between them. Scanning electron microscopy images indicated that the microcapsule synthesized in pH 11 had a perfect spherical shape with smooth surfaces compared with other samples, and transmission electron microscopy images confirm that the PA have been well encapsulated by SiO₂. Differential scanning calorimetry analysis showed that the microcapsules indicated similar phase change behaviors as those of pristine PA, which melt at 67.2?°C with a latent heat of 111.2 J/g and freezing at 56.5?°C with a latent heat of 103.2 J/g. TGA analysis indicated that the thermal stability of the PA was also improved due to the protection of SiO₂ shell toward the encapsulated PA.     

Median line location problem with positive and negative weights and Euclidean norm

Let n existing facilities be given in the plane. The classical version of the median line location problem asks to find a line L in the plane, so that the sum of the weighted distances from L to all existing facilities is minimized. We consider the semi-obnoxious case, where every point has either a positive or a negative weight. In this paper, we discuss some properties of semi-obnoxious median line location problem with Euclidean norm and propose a particle swarm optimization algorithm for this problem.     

Synthesis and characterization of multiwall carbon nanotube/waterborne polyurethane nanocomposites

The preparation of thermoplastic nanocomposites of waterborne polyurethane (WBPU) and multiwall carbon nanotubes (MWCNTs) via an in situ polymerization approach is presented. The effects of the presence and content of MWCNTs on the morphology and thermal, mechanical and electrical properties of the nanocomposites were investigated. Carbon nanotubes were modified with amide groups in order to enhance their chemical affinity towards WBPU. Thermogravimetric studies show enhanced thermal stability of the nanocomposites. Scanning and transmission electronic microscopy images prove that functionalized carbon nanotubes can be effectively dispersed in WBPU matrix. Mechanical properties reveal that Young's modulus and tensile strength tend to increase when appropriate amounts of MWCNTs are loaded due to the reinforcing effect of the functionalized carbon nanotubes. Thermal properties show an increase in the glass transition temperature and storage modulus with an increase in MWCNT content. X‐ray diffraction reveals better crystallization of the WBPU in the presence of MWCNTs. The WBPU/MWCNT nanocomposite film containing 1 wt% of MWCNTs exhibits a conductivity nearly five orders of magnitude higher than that of WBPU film. © 2017 Society of Chemical Industry