X-ray absorption fine structure investigations on heat-treated Cr-doped titania thin films

Chromium-doped titanium oxide thin films were investigated in the as-deposited state and after thermal treatment (723 K for 3 h in air). X-ray diffraction data revealed an improvement in film crystallinity induced by the thermal treatment. Extended X-ray absorption fine structure data revealed similar atomic neighboring around Cr atoms in both as-deposited and annealed samples. A lattice contraction of ~ 2% is observed in the annealed samples. The 67% enhancement of the amplitude of the Cr 1 s X-ray absorption fine structure pre-edge peak after thermal treatment, which is a sign of “dipole-forbidden” 1 s → 3 d transitions, suggests strong alteration in the number of Cr 3 d vacancies, in spite of similar Cr local environment in the two kinds of investigated samples. We discuss here the Cr⁺ → Cr⁴⁺ and Cr²⁺ → Cr⁶⁺ changes induced by thermal treatment, and/or the evolution in local structures without inversion center.Refractive index dispersion spectra in the visible wavelength domain allowed us to compute the values of the dispersion energy, the single-oscillator energy and the coordination number of Ti atoms in both as-deposited and annealed samples.     

Monopolar needle electrode spatial recording characteristics

The recording characteristics of the monopolar needle in three dimensions have not been well established. A simple spherical recording territory is commonly assumed with the very tip proposed to have a greater spatial recording sensitivity by some authors. We demonstrate by enlarged physical modeling in a homogeneous volume conductor that the recorded amplitude diminishes more gradually radially away from the conical surface than distally past the tip or proximal to the insulation edge. The sensitivity over the exposed metallic surface is found to be uniformly proportional to the area, which results in relatively less sensitivity at the tip than the middle and proximal portions of the conical recording surface. The overall spatial amplitude recording characteristics can be better described by an apple shape than a sphere, centered at the midportion of the exposed conical surface. A better appreciation of the actual spatial recording characteristics of the monopolar needle electrode can result in more accurate physiologic interpretations of quantitative motor unit analysis.     

Concentric needle electrode duration measurement and uptake area

Motor unit action potentials (MUAPs) were recorded with a standard concentric needle electrode inserted into the right biceps brachii muscle with different angular orientations of the beveled recording surface to the muscle fibers. Contrary to the predictions from computer simulations, the MUAP duration remained constant during needle rotation. This finding is used to reexamine the previous assumptions regarding the concentric needle's spatial uptake recording territory and the implications with respect to MUAP duration measurements.     

Computationally designed monomers and polymers for molecular imprinting of theophylline—part II

The main objective of this research is to develop and apply state-of-the-art computational tools to achieve an understanding of intermolecular interactions in molecular imprinting of theophylline into complex polymeric systems. Molecular dynamics (MD) simulations were carried out for different molecular systems in order to predict the interaction energies, the closest approach distances and the active site groups between the simulated molecular systems and different bio-ligands. The minimized structures of five ligands, theophylline and its derivatives (theobromine, theophylline-8-butanoic acid, caffeine and theophylline-7-acetic acid) have been obtained with the use of molecular mechanics approach. NVT MD simulations at room temperature were carried out to obtain equilibrated conformations in all cases.The first simulated molecular systems consisted of a ligand and commonly used functional monomers, polymers and a substrate. The second simulated molecular systems consisted of a ligand and a monomer or polymer using a solvent (ethanol).During this study, it was found that electrostatic interactions play the most significant role in the formation of molecular imprinting materials. The simulated functional monomers and polymers with ligands indicate that the functional groups interacting with ligands tends to be either -COOH or CH₂CH-. It was also found that molecular substrate without functional side groups are recommended for molecular imprinting technology. For both the solvated monomer and polymer systems is that it appears that the presence of the solvent appears to favour the formation of more stable clusters with theophylline than with its derivatives.     

Al₂O₃ and γAl₂O₃ Nanomaterials Based Nanofluid Models with Surface Diffusion: Applications for Thermal Performance in Multiple Engineering Systems and Industries

Thermal transport investigation in colloidal suspensions is taking a significant research direction. The applications of these fluids are found in various industries, engineering, aerodynamics, mechanical engineering and medical sciences etc. A huge amount of thermal transport is essential in the operation of various industrial production processes. It is a fact that conventional liquids have lower thermal transport characteristics as compared to colloidal suspensions. The colloidal suspensions have high thermal performance due to the thermophysical attributes of the nanoparticles and the host liquid. Therefore, researchers focused on the analysis of the heat transport in nanofluids under diverse circumstances. As such, the colloidal analysis of H₂O composed by γAl₂O₃ and Al₂O₃ is conducted over an elastic cylinder. The governing flow models of γAl₂O₃/H₂O and Al₂O₃/H₂O is reduced in the dimensionless form by adopting the described similarity transforms. The colloidal models are handled by implementing the suitable numerical technique and provided the results for the velocity, temperature and local thermal performance rate against the multiple flow parameters. From the presented results, it is shown that the velocity of Al₂O₃–H₂O increases promptly against a high Reynolds number and it decreases for high-volume fraction. The significant contribution of the volumetric fraction is examined for thermal enhancement of nanofluids. The temperature of Al₂O₃–H₂O and γAl₂O₃–H₂O significantly increases against a higher ϕ. Most importantly, the analysis shows that γAl₂O₃–H₂O has a high local thermal performance rate compared to Al₂O₃–H₂O. Therefore, it is concluded that γAl₂O₃–H₂O is a better heat transfer fluid and is suitable for industrial and technological uses.     

Grey and black optical solitary waves,and modulation instability analysis to the perturbed nonlinear Schrödinger equation with Kerr law nonlinearity

This paper addresses the nonlinear Schrödinger equation (NLSE) with Kerr law nonlinearity and perturbation terms in optical fibre. A class of grey and black optical solitary wave solutions of this equation are retrieved by adopting an appropriate solitary wave ansatz solution. These types of solitary waves play a vital role in understanding various physical phenomena in nonlinear systems. This lead to a constraint condition on the solitary wave parameters which must hold for the solitary waves to exist. Moreover, the modulation instability (MI) analysis of the model is studied by employing the concept of linear-stability analysis (LSA) and the MI gain spectrum is got. Physical interpretations of the acquired results are demonstrated. It is hoped that the results reported in this paper can enrich the nonlinear dynamical behaviours of the equation.     

Molecular dynamics simulation of diffusion of O2 and CO2 in amorphous poly(ethylene terephthalate) and related aromatic polyesters

The diffusion of small molecules through polymers is important in many areas of polymer science, such as gas barrier and separation membrane materials, polymeric foams, and in the processing and properties of polymers. Molecular simulation techniques have been applied to study the diffusion of oxygen and dioxide of carbon as small molecule penetrants in models of bulk amorphous poly(ethylene terephthalate) and related aromatic polyesters. A bulk amorphous configuration with periodic boundary conditions is generated into a unit cell whose dimensions are determined for each of the simulated aromatic polyesters in the cell to have the experimental density. The aim for this research is to explore and investigate the diffusion of gases through bulk amorphous poly(ethylene terephthalate) and related aromatic polyesters. The diffusion coefficients for O₂ and CO₂ were determined via NVE molecular dynamics simulations using the Dreiding 2.21 molecular mechanics force field over a range of temperatures (300, 500 and 600 K) using up to 30 ns simulation time. We have focussed on the influence of the temperature, polymer dynamics, number of aromatic rings, ortho-, meta-, para-isomers, density and free volume distribution on the diffusion properties. Correlation of diffusion coefficients with free volume, temperature, number of aromatic rings, ortho-, meta- and para-isomers was found.     

Thermoelastic influence functions and solution to a locally mixed BVP for a strip

This article presents in closed form new influence functions for displacements and stresses to a boundary value problems (BVP) of thermoelasticity within a strip, caused by a unit point heat source. We also obtain the respective new integration formula of Green’s type, which directly determines the thermal stresses in the form of integrals of the products between specified internal heat sources, temperature, or heat flux prescribed on boundary and derived thermoelastic influence functions (kernels). The general Green’s type integral formula permits to derive new solution to one particular BVP of thermoelasticity for a strip in the form of elementary functions. Graphical representation of thermal stresses, created by an internal point heat source and by a boundary temperature, is included.     

Reconstruction of the Space- and Time-Dependent Blood Perfusion Coefficient in Bio-Heat Transfer

The identification of the space- and time-dependent perfusion coefficient in the one-dimensional transient bio-heat conduction equation is investigated. While boundary and initial conditions are prescribed, additional temperature measurements are considered inside the solution domain. The problem is approached both from a global and a local perspective. In the global approach a Crank–Nicolson-type scheme is combined with the Tikhonov regularization method. In the local approach, we compute both the time first-order and space second-order derivatives by means of first kind integral equations. A comparison between the numerical results obtained using the two methods shows that the local approach is more accurate and stable than the global one.     

Sinanodonta woodiana (mollusca: bivalvia: unionidae): isolation and characterization of the first microsatellite markers

Sinanodonta woodiana (Lea, 1834) is a large Unionid species with a real invasion success. It colonized Europe, Central America, the Indonesian Islands and recently North America. The species life cycle involves a larval parasitic stage on freshwater fish species which contributes to the spread of the mussel. In this paper we describe, for the first time, eight polymorphic microsatellite loci for the species Sinanodonta woodiana. The genetic screening of individuals confirmed that all loci were highly polymorphic. The number of alleles per locus ranged from 7 to 14 and the observed heterozygosity ranged from 0.650 to 0.950. These loci should prove useful to study the species population genetics which could help to infer important aspects of the invasion process.