Low-field one-dimensional and direction-dependent relaxation imaging of bovine articular cartilage

The structure of articular cartilage is separated into three layers of differently oriented collagen fibers, which is accompanied by a gradient of increasing glycosaminoglycan (GAG) and decreasing water concentration from the top layer towards the bone interface. The combined effect of these structural variations results in a change of the longitudinal and transverse relaxation times as a function of the distance from the cartilage surface. In this paper, this dependence is investigated at a magnetic field strength of 0.27 T with a one-dimensional depth resolution of 50 μm on bovine hip and stifle joint articular cartilage. By employing this method, advantage is taken of the increasing contrast of the longitudinal relaxation rate found at lower magnetic field strengths. Furthermore, evidence for an orientational dependence of relaxation times with respect to an axis normal to the surface plane is given, an observation that has recently been reported using high-field MRI and that was explained by preferential orientations of collagen bundles in each of the three cartilage zones. In order to quantify the extent of a further contrast mechanism and to estimate spatially dependent glycosaminoglycan concentrations, the data are supplemented by proton relaxation times that were acquired in bovine articular cartilage that was soaked in a 0.8 mM aqueous Gd++ solution.     

Numerical simulation of two-dimensional Bingham fluid flow by semismooth Newton methods

This paper is devoted to the numerical simulation of two-dimensional stationary Bingham fluid flow by semismooth Newton methods. We analyze the modeling variational inequality of the second kind, considering both Dirichlet and stress-free boundary conditions. A family of Tikhonov regularized problems is proposed and the convergence of the regularized solutions to the original one is verified. By using Fenchel’s duality, optimality systems which characterize the original and regularized solutions are obtained. The regularized optimality systems are discretized using a finite element method with (cross-grid P₁)-Q₀ elements for the velocity and pressure, respectively. A semismooth Newton algorithm is proposed in order to solve the discretized optimality systems. Using an additional relaxation, a descent direction is constructed from each semismooth Newton iteration. Local superlinear convergence of the method is also proved. Finally, we perform numerical experiments in order to investigate the behavior and efficiency of the method.     

Differential Geometry from Differential Equations

We first show how, from the general 3rd order ODE of the form , one can construct a natural Lorentzian conformal metric on the four-dimensional space . When the function satisfies a special differential condition the conformal metric possesses a conformal Killing field, , which in turn, allows the conformal metric to be mapped into a three dimensional Lorentzian metric on the space ) or equivalently, on the space of solutions of the original differential equation. This construction is then generalized to the pair of differential equations, z _ss =S(z,z _s ,z _t ,z _st ,s,t) and z _tt =T(z,z _s ,z _t ,z _st ,s,t), with z _s and z _t the derivatives of z with respect to s and t. In this case, from S and T, one can again, in a natural manner, construct a Lorentzian conformal metric on the six dimensional space (z,z _s ,z _t ,z _st ,s,t). When the S and T satisfy differential conditions analogous to those of the 3^rd order ode, the 6-space then possesses a pair of conformal Killing fields, and which allows, via the mapping to the four-space of (z,z _s ,z _t ,z _st ) and a choice of conformal factor, the construction of a four-dimensional Lorentzian metric. In fact all four-dimensional Lorentzian metrics can be constructed in this manner. This construction, with further conditions on S and T, thus includes all (local) solutions of the Einstein equations. Received: 10 October 2000 / Accepted: 26 June 2001     

High-field magnetoresistance and magnetothermal e.m.f. in many-valley semiconductors with ellipsoidal energy surface

Thermomagnetic coefficients appropriate to a many-valley model of a semiconductor of the n -Germanium type are evaluated in the framework of the density matrix formalism developed earlier. These coefficients are determined for arbitrary values of the magnetic field, within the effective mass approximation. The phonon-drag contribution is not included in this work. An application is made to the four-ellipsoidal model of n-Ge under the conditions where elastic-acoustic phonon scattering is the predominant mechanism of scattering and the high-temperature limit of the phonon distribution is valid. The thermoelectric power (magneto-Seebeck effect) is found to increase with increasing values of the magnetic field except for a small region of low magnetic field values where it decreases in the longitudinal configuration only.     

On-Surface Synthesis and Characterization of Acene-Based Nanoribbons Incorporating Four-Membered Rings

A bottom up method for the synthesis of unique tetracene-based nanoribbons, which incorporate cyclobutadiene moieties as linkers between the acene segments, is reported. These structures were achieved through the formal [2+2] cycloaddition reaction of ortho-functionalized tetracene precursor monomers. The formation mechanism and the electronic and magnetic properties of these nanoribbons were comprehensively studied by means of a multitechnique approach. Ultra-high vacuum scanning tunneling microscopy showed the occurrence of metal-coordinated nanostructures at room temperature and their evolution into nanoribbons through formal [2+2] cycloaddition at 475 K. Frequency-shift non-contact atomic force microscopy images clearly proved the presence of bridging cyclobutadiene moieties upon covalent coupling of activated tetracene molecules. Insight into the electronic and vibrational properties of the so-formed ribbons was obtained by scanning tunneling microscopy, Raman spectroscopy, and theoretical calculations. Magnetic properties were addressed from a computational point of view, allowing us to propose promising candidates to magnetic acene-based ribbons incorporating four-membered rings. The reported findings will increase the understanding and availability of new graphene-based nanoribbons with high potential in future spintronics.     

Two-Photon Absorption Enhancement by the Inclusion of a Tropone Ring in Distorted Nanographene Ribbons

A new family of distorted ribbon-shaped nanographenes was designed, synthesized, and their optical and electrochemical properties were evaluated, pointing out an unprecedented correlation between their structural characteristics and the two-photon absorption (TPA) responses and electrochemical band gaps. Three nanographene ribbons have been prepared: a seven-membered-ring-containing nanographene presenting a tropone moiety at the edge, its full-carbon analogue, and a purely hexagonal one. We have found that the TPA cross-sections and the electrochemical band gaps of the seven-membered-ring-containing compounds are higher and lower, respectively, than those of the fully hexagonal polycyclic aromatic hydrocarbon (PAH). Interestingly, the inclusion of additional curvature has a positive effect in terms of non-linear optical properties of those ribbons.     

Enthalpic characterization of activated carbons with different surface chemistry with organic solvents and water

Journal of Thermal Analysis and Calorimetry - Immersion enthalpies of activated carbons modified on their chemical surface were determined in benzene, cyclohexane, hexane, ethanol and water. Three...     

Combined Spectroscopic and TD-DFT Analysis to Elucidate Substituent and Acidochromic Effects in Organic Dyes: A Case Study on Amino- versus Nitro-Substituted 2,4-Diphenylquinolines

A combined spectroscopic and TD-DFT case study was performed, to identify a robust method to calculate the complex near UV/Vis absorption spectra of various amino- vs. nitro-substituted 2,4-diphenylquinolines, which vary strongly under neutral and successively acidic conditions. For this, different DFT functionals were tested for geometry optimization and the TD part to calculate the neutral and different protonated species in a fast screening approach, i. e. using single point calculations in an implicit solvent. Offset-corrected M06HF, hitherto only applied to polymers, was identified as a suitable method to reproduce the absorption spectra in a reasonable fashion for all different substitution pattern and all different protonated species at different pH values; moreover, the method properly predicts the energetic ordering of low-lying n-π* and ππ* transitions, which is decisive for the non-/emissive nature of the different compounds. In all, this might provide a valuable tool for computer-aided design of related classes of compounds.