Numerical experiments on the efficiency of local grid refinement based on truncation error estimates

Local grid refinement aims to optimise the relationship between accuracy of the results and number of grid nodes. In the context of the finite volume method no single local refinement criterion has been globally established as optimum for the selection of the control volumes to subdivide, since it is not easy to associate the discretisation error with an easily computable quantity in each control volume. Often the grid refinement criterion is based on an estimate of the truncation error in each control volume, because the truncation error is a natural measure of the discrepancy between the algebraic finite-volume equations and the original differential equations. However, it is not a straightforward task to associate the truncation error with the optimum grid density because of the complexity of the relationship between truncation and discretisation errors. In the present work several criteria based on a truncation error estimate are tested and compared on a regularised lid-driven cavity case at various Reynolds numbers. It is shown that criteria where the truncation error is weighted by the volume of the grid cells perform better than using just the truncation error as the criterion. Also it is observed that the efficiency of local refinement increases with the Reynolds number. The truncation error is estimated by restricting the solution to a coarser grid and applying the coarse grid discrete operator. The complication that high truncation error develops at grid level interfaces is also investigated and several treatments are tested.     

First principles investigation of chromium carbide, CrC

We have investigated the electronic structure of 14 states of the experimentally unknown diatomic molecule chromium carbide, CrC, using standard multireference configuration interaction methods and high quality basis sets. We report potential curves, binding energies, and a number of spectroscopic parameters. The ground state of CrC, X 3Sigma-, displays triple-bond character with a binding energy of D(e)=89 kcal/mol and an internuclear separation of r(e)=1.63 A. The first excited state (1 5Sigma-) lies 9.2 kcal/mol higher. All the states studied are fairly ionic, featuring an electron transfer of 0.3-0.5e- from the metal atom to the carbon atom.     

Set-theoretic complete intersections on binomials

Let be an affine toric variety of codimension over a field of any characteristic. We completely characterize the affine toric varieties that are set-theoretic complete intersections on binomials. In particular we prove that in the characteristic zero case, is a set-theoretic complete intersection on binomials if and only if is a complete intersection. Moreover, if are binomials such that , then . While in the positive characteristic case, is a set-theoretic complete intersection on binomials if and only if is completely -glued.

These results improve and complete all known results on these topics.

     

H Magnetic resonance imaging of rigid polymeric solids

Implementation of the ¹H magnetic resonance single-point imaging technique has provided new opportunities for the direct imaging of rigid solids, particularly semicrystalline polymers with spin-spin relaxation times, T^*₂, of the order of 10 μs and greater. Potential applications of industrial relevance in the following areas are briefly discussed and illustrated: fabricated/processed parts, photochemical degradation, oxidation, and blend characterization.     

Resonant tau leptogenesis with observable lepton number violation

We consider a minimal extension of the standard model with one singlet neutrino per generation that can realize resonant leptogenesis at the electroweak scale. In particular, the baryon asymmetry in the Universe can be created by lepton-to-baryon conversion of an individual lepton number, for example, that of the tau lepton. The current neutrino data can be explained by a simple CP-violating Yukawa texture. The model has several testable phenomenological implications. It contains heavy Majorana neutrinos at the electroweak scale, which can be probed at e+ e- linear colliders, and predicts e- and mu-lepton-number-violating processes, such as 0nu betabeta decay, mu --> e gamma, and mu-e conversion in nuclei, with rates that are within reach of experimental sensitivity.     

Structural Detail and Thermal Bond Relocation of a Sterically Strained Cyclononatetraene Preliminary Communication

The X-ray crystallographic molecular dimensions and thermal response of the 5, 13-diphenyl-cyclonoa [b]naphthalene 1a , are described.     

Evaluation of Lighting Systems,Carbon Sources,and Bacteria Cultures on Photofermentative Hydrogen Production

Fluorescent and incandescent lighting systems were applied for batch photofermentative hydrogen production by four purple non-sulfur photosynthetic bacteria (PNSB). The hydrogen production efficiency of Rhodopseudomonas palustris, Rhodobacter sphaeroides, Rhodobacter capsulatus, and Rhodospirillum rubrum was evaluated using different carbon sources (acetate, butyrate, lactate, and malate). Incandescent light was found to be more effective for bacteria cell growth and hydrogen production. It was observed that PNSB followed substrate selection criteria for hydrogen production. Only R. palustris was able to produce hydrogen using most carbon sources. Cell density was almost constant, but cell growth rate and hydrogen production were significantly varied under the different lighting systems. The kinetics study suggested that initial substrate concentration had a positive correlation with lag phase duration. Among the PNSB, R. palustris grew faster and had higher hydrogen yields of 1.58, 4.92, and 2.57 mol H₂/mol using acetate, butyrate, and lactate, respectively. In the integrative approach with dark fermentation effluents rich in organic acids, R. palustris should be enriched in the phototrophic microbial consortium of the continuous hydrogen production system.     

Systematic Analysis of Polymer Molecular Weight Influence on the Organic Photovoltaic Performance

The molecular weight of an electron donor‐conjugated polymer is as essential as other well‐known parameters in the chemical structure of the polymer, such as length and the nature of any side groups (alkyl chains) positioned on the polymeric backbone, as well as their placement, relative strength, the ratio of the donor and acceptor moieties in the backbone of donor–acceptor (D–A)‐conjugated polymers, and the arrangement of their energy levels for organic photovoltaic performance. Finding the “optimal” molecular weight for a specific conjugated polymer is an important aspect for the development of novel photovoltaic polymers. Therefore, it is evident that the chemistry of functional conjugated polymers faces major challenges and materials have to adopt a broad range of specifications in order to be established for high photovoltaic performance. In this review, the approaches followed for enhancing the molecular weight of electron‐donor polymers are presented in detail, as well as how this influences the optoelectronic properties, charge transport properties, structural conformation, morphology, and the photovoltaic performance of the active layer.