Spin Models and Strongly Hyper-Self-Dual Bose-Mesner Algebras

We introduce the notion of hyper-self-duality for Bose-Mesner algebras as a strengthening of formal self-duality. Let denote a Bose-Mesner algebra on a finite nonempty set X. Fix p X, and let and denote respectively the dual Bose-Mesner algebra and the Terwilliger algebra of with respect to p. By a hyper-duality of , we mean an automorphism of such that for all ; and is a duality of . is said to be hyper-self-dual whenever there exists a hyper-duality of . We say that is strongly hyper-self-dual whenever there exists a hyper-duality of which can be expressed as conjugation by an invertible element of . We show that Bose-Mesner algebras which support a spin model are strongly hyper-self-dual, and we characterize strong hyper-self-duality via the module structure of the associated Terwilliger algebra.     

Primary lymphoma of the cervix: MRI findings with gadolinium

MRI evaluation of primary cervical lymphoma has not been reported. We report such a case of primary cervical lymphoma, a lesion well seen and well delineated from normal tissue by MRI. Although primary lymphoma of the cervix is a rare entity, the disease does exist and can be well demonstrated by MRI. We evaluated the MR appearance of this lesion with both nonenhanced and gadolinium-enhanced imaging.     

Visible light induced catalytic water reduction without an electron relay

Protons from water are reduced by a catalytic system composed of a heteroleptic iridium(III) photosensitizer [Ir(ppy)2(bpy)]+, platinum catalyst, and sacrificial reductant. The hydrogen quantum yield reaches 0.26 in this study, which proceeds via reductive quenching of the excited photosensitizer by triethanolamine. This simplified approach allows the characterization of degradation products that are otherwise obscured in more complex systems. A novel 16-well setup for parallel kinetic analysis of H2 evolution enables high-throughput screening of reaction conditions and quantization of the decaying reaction rate. DFT calculations rationalize the differences between this and previous studies on tris-diimine ruthenium(II) photosensitizers.     

Irradiance,Photofrin® Dose and Initial Tumor Volume are Key Predictors of Response to Interstitial Photodynamic Therapy of Locally Advanced Cancers in Translational Models

The objective of the present study was to develop a predictive model for Photofrin^®-mediated interstitial photodynamic therapy (I-PDT) of locally advanced tumors. Our finite element method was used to simulate 630-nm intratumoral irradiance and fluence for C3H mice and New Zealand White rabbits bearing large squamous cell carcinomas. Animals were treated with light only or I-PDT using the same light settings. I-PDT was administered with Photofrin^® at 5.0 or 6.6 mg kg⁻¹, 24 h drug-light interval. The simulated threshold fluence was fixed at 45 J cm⁻² while the simulated threshold irradiance varied, intratumorally. No cures were obtained in the mice treated with a threshold irradiance of 5.4 mW cm⁻². However, 20–90% of the mice were cured when the threshold irradiances were ≥8.6 mW cm⁻². In the rabbits treated with I-PDT, 13 of the 14 VX2 tumors showed either local control or were cured when threshold irradiances were ≥15.3 mW cm⁻² and fluence was 45 J cm⁻². No tumor growth delay was observed in VX2 treated with light only (n = 3). In the mouse studies, there was a high probability (92.7%) of predicting cure when the initial tumor volume was below the median (493.9 mm³) and I-PDT was administered with a threshold intratumoral irradiance ≥8.6 mW cm⁻².     

Softening and hardening of yield stress by hydrogen–solute interactions

Abstract

Hydrogen atoms have a wide variety of effects on the mechanical performance of metals, and the underlying mechanisms associated with effects on plastic flow and embrittlement remain to be discovered or validated. Here, the reduction in the plastic flow stress (softening) due to hydrogen atoms in solute-strengthened metals, previously proposed by Sofronis et al. is demonstrated at the atomistic level. Glide of an edge dislocation through a field of solutes in a nickel matrix, both in the absence of hydrogen and in the presence of H bound to the solutes, is modelled. The ‘solutes’ here are represented by vacancies, enabling use of accurate binary Ni–H interatomic potentials. Since vacancies have a misfit strain tensor in the Ni matrix and also bind hydrogen atoms, they are excellent surrogates for study of the general phenomenon. The binding of H to the solute (vacancy) reduces the misfit volume to nearly zero but also creates a non-zero tetragonal distortion. Solute strengthening theory is used to establish the connection between strength and solute/hydrogen concentration and misfit strain tensor. Simulations show that when a dislocation moves through a field of random vacancy ‘solutes’, the glide stress is reduced (softening) when H is bound to the solutes. Trends in the simulations are consistent with theory predictions. Trends of softening or hardening by H in metal alloys can thus be made by computing the misfit strain tensor for a desired solute in the chosen matrix with and without bound hydrogen atoms. Pursuing this, density functional theory calculations of the interaction of H with carbon and sulphur solutes in a Ni matrix are presented. These solutes/impurities do not bind with H and the complexes have larger misfit strains, indicative of H-induced strengthening rather than softening for these cases. Nonetheless, H/solute interactions are the only mechanism, to date, that shows nanoscale evidence of plastic softening due to hydrogen associated with the hydrogen-enhanced localised plasticity concept in fcc metals.     

Enhanced enantioselectivity of 3-methylcyclohexanone by mixed diol host compounds

3-Methylcyclohexanone is only partially resolved by crystallisation with a chiral diol host compound (ee 40%), but when recrystallised from an equimolar mixture of the chiral diol host and a similar but achiral host we obtain complete resolution. The latter host acts as a nucleation inhibitor and the enhanced resolution is attributed to kinetic effects.     

Dislocation shielding of a cohesive crack

Dislocation interaction with a cohesive crack is of increasing importance to computational modelling of crack nucleation/growth and related toughening mechanisms in confined structures and under cyclic fatigue conditions. Here, dislocation shielding of a Dugdale cohesive crack described by a rectangular traction-separation law is studied. The shielding is completely characterized by three non-dimensional parameters representing the effective fracture toughness, the cohesive strength, and the distance between the dislocations and the crack tip. A closed form analytical solution shows that, while the classical singular crack model predicts that a dislocation can shield or anti-shield a crack depending on the sign of its Burgers vector, at low cohesive strengths a dislocation always shields the cohesive crack irrespective of the Burgers vector. A numerical study shows the transition in shielding from the classical solution of Lin and Thomson (1986) in the high strength limit to the solution in the low strength limit. An asymptotic analysis yields an approximate analytical model for the shielding over the full range of cohesive strengths. A discrete dislocation (DD) simulation of a large (>10³) number of edge dislocations interacting with a cohesive crack described by a trapezoidal traction-separation law confirms the transition in shielding, showing that the cohesive crack does behave like a singular crack at very high cohesive strengths (∼7 GPa), but that significant deviations in shielding between singular and cohesive crack predictions arise at cohesive strengths around 1GPa, consistent with the analytic models. Both analytical and numerical studies indicate that an appropriate crack tip model is essential for accurately quantifying dislocation shielding for cohesive strengths in the GPa range.     

Nafion perfluorinated membranes in fuel cells

Increasing global energy requirements, localized power issues and the need for less environmental impact are now providing even more incentive to make fuel cells a reality. A number of technologies have been demonstrated to be feasible for generation of power from fuel cells over the last several years. Proton exchange membranes (PEM) have emerged as an essential factor in the technology race. DuPont has supplied Nafion^® perfluorinated membranes in fuel cells for space travel for more than 35 years and they have played an integral part in the success of recent work in portable, stationary and transportation applications. The basis for PEM fuel cell emergence and DuPont technology utilization will be discussed.