Comparative study on the hydrogenation of naphthalene over both Al2O3‑supported Pd and NiMo catalysts against a novel LDH-derived Ni-MMO-supported Mo catalyst

Naphthalene hydrogenation was studied over a novel Ni–Al-layered double hydroxide-derived Mo-doped mixed metal oxide (Mo-MMO), contrasted against bifunctional NiMo/Al2O3, and Pd-doped Al2O3 catalysts, the latter of which with Pd loadings of 1, 2, and 5 wt %. Reaction rate constants were derived from a pseudo-first-order kinetic pathway describing a two-step hydrogenation pathway to tetralin (k1) and decalin (k2). The Mo-MMO catalyst achieved comparable reaction rates to Pd2%/Al2O3 at double concentration. When using Pd5%/Al2O3, tetralin hydrogenation was favored over naphthalene hydrogenation culminating in a k2 value of 0.224 compared to a k1 value of 0.069. Ni- and Mo-based catalysts produced the most significant cis-decalin production, with Mo-MMO culminating at a cis/trans ratio of 0.62 as well as providing enhanced activity in naphthalene hydrogenation compared to NiMo/Al2O3. Consequently, Mo-MMO presents an opportunity to generate more alkyl naphthenes in subsequent hydrodecyclization reactions and therefore a higher cetane number in transport fuels. This is contrasted by a preferential production of trans-decalin observed when using all of the Al2O3-supported Pd catalysts, as a result of octalin intermediate orientations on the catalyst surface as a function of the electronic properties of Pd catalyst

Calculation of nuclear spin-dependent parity-nonconserving amplitude for (7s,F=4) --> (7s,F=5) transition in Fr

Many-body calculation of nuclear spin-dependent parity-nonconserving amplitude for (7s,F=4) --> (7s,F=5) transition between hyperfine sublevels of the ground state of $^{211}$Fr is carried out. The final result is <7s,F=5 ||d_PNC|| 7s,F=4> = -0.49 10^{-10} i kappa a.u., where kappa is the dimensionless coupling constant. This is approximately an order of magnitude larger than similar amplitude in Cs. The dominant contribution to kappa is associated with the anapole moment of the nucleus.Comment: 4 pages, submitted to Phys.Rev.

Acceleration Schemes for Ab-Initio Molecular Dynamics and Electronic Structure Calculations

We study the convergence and the stability of fictitious dynamical methods for electrons. First, we show that a particular damped second-order dynamics has a much faster rate of convergence to the ground-state than first-order steepest descent algorithms while retaining their numerical cost per time step. Our damped dynamics has efficiency comparable to that of conjugate gradient methods in typical electronic minimization problems. Then, we analyse the factors that limit the size of the integration time step in approaches based on plane-wave expansions. The maximum allowed time step is dictated by the highest frequency components of the fictitious electronic dynamics. These can result either from the large wavevector components of the kinetic energy or from the small wavevector components of the Coulomb potential giving rise to the so called {\it charge sloshing} problem. We show how to eliminate large wavevector instabilities by adopting a preconditioning scheme that is implemented here for the first-time in the context of Car-Parrinello ab-initio molecular dynamics simulations of the ionic motion. We also show how to solve the charge-sloshing problem when this is present. We substantiate our theoretical analysis with numerical tests on a number of different silicon and carbon systems having both insulating and metallic character.Comment: RevTex, 9 figures available upon request, to appear in Phys. Rev.

Multi-timescale Solar Cycles and the Possible Implications

Based on analysis of the annual averaged relative sunspot number (ASN) during 1700 -- 2009, 3 kinds of solar cycles are confirmed: the well-known 11-yr cycle (Schwabe cycle), 103-yr secular cycle (numbered as G1, G2, G3, and G4, respectively since 1700); and 51.5-yr Cycle. From similarities, an extrapolation of forthcoming solar cycles is made, and found that the solar cycle 24 will be a relative long and weak Schwabe cycle, which may reach to its apex around 2012-2014 in the vale between G3 and G4. Additionally, most Schwabe cycles are asymmetric with rapidly rising-phases and slowly decay-phases. The comparisons between ASN and the annual flare numbers with different GOES classes (C-class, M-class, X-class, and super-flare, here super-flare is defined as $\geq$ X10.0) and the annal averaged radio flux at frequency of 2.84 GHz indicate that solar flares have a tendency: the more powerful of the flare, the later it takes place after the onset of the Schwabe cycle, and most powerful flares take place in the decay phase of Schwabe cycle. Some discussions on the origin of solar cycles are presented.Comment: 8 pages, 4 figure

The Approach to Ergodicity in Monte Carlo Simulations

The approach to the ergodic limit in Monte Carlo simulations is studied using both analytic and numerical methods. With the help of a stochastic model, a metric is defined that enables the examination of a simulation in both the ergodic and non-ergodic regimes. In the non-ergodic regime, the model implies how the simulation is expected to approach ergodic behavior analytically, and the analytically inferred decay law of the metric allows the monitoring of the onset of ergodic behavior. The metric is related to previously defined measures developed for molecular dynamics simulations, and the metric enables the comparison of the relative efficiencies of different Monte Carlo schemes. Applications to Lennard-Jones 13-particle clusters are shown to match the model for Metropolis, J-walking and parallel tempering based approaches. The relative efficiencies of these three Monte Carlo approaches are compared, and the decay law is shown to be useful in determining needed high temperature parameters in parallel tempering and J-walking studies of atomic clusters.Comment: 17 Pages, 7 Figure

Implications of the HERA Events for the R-Parity Breaking SUSY Signals at Tevatron

The favoured R-parity violating SUSY scenarios for the anomalous HERA events correspond to top and charm squark production via the $\lambda'_{131}$ and $\lambda'_{121}$ couplings. In both cases the corresponding electronic branching fractions of the squarks are expected to be $\ll 1$. Consequently the canonical leptoquark signature is incapable of probing these scenarios at the Tevatron collider over most of the MSSM parameter space. We suggest alternative signatures for probing them at Tevatron, which seem to be viable over the entire range of MSSM parameters.Comment: 20 pages Latex file with 4 ps files containing 4 figure

Possible origins of macroscopic left-right asymmetry in organisms

I consider the microscopic mechanisms by which a particular left-right (L/R) asymmetry is generated at the organism level from the microscopic handedness of cytoskeletal molecules. In light of a fundamental symmetry principle, the typical pattern-formation mechanisms of diffusion plus regulation cannot implement the "right-hand rule"; at the microscopic level, the cell's cytoskeleton of chiral filaments seems always to be involved, usually in collective states driven by polymerization forces or molecular motors. It seems particularly easy for handedness to emerge in a shear or rotation in the background of an effectively two-dimensional system, such as the cell membrane or a layer of cells, as this requires no pre-existing axis apart from the layer normal. I detail a scenario involving actin/myosin layers in snails and in C. elegans, and also one about the microtubule layer in plant cells. I also survey the other examples that I am aware of, such as the emergence of handedness such as the emergence of handedness in neurons, in eukaryote cell motility, and in non-flagellated bacteria.Comment: 42 pages, 6 figures, resubmitted to J. Stat. Phys. special issue. Major rewrite, rearranged sections/subsections, new Fig 3 + 6, new physics in Sec 2.4 and 3.4.1, added Sec 5 and subsections of Sec

The rate of colonization by macro-invertebrates on artificial substrate samplers

The influence of exposure time upon macro-invertebrate colonization on modified Hester-Dendy substrate samplers was investigated over a 60-day period. The duration of exposure affected the number of individuals, taxa and community diversity. The numbers of individuals colonizing the samplers reached a maximum after 39 days and then began to decrease, due to the emergence of adult insects. Coefficients of variation for the four replicate samples retrieved each sampling day fluctuated extensively throughout the study. No tendencies toward increasing or decreasing coefficients of variation were noted with increasing time of sampler exposure. The number of taxa colonizing the samplers increased throughout the study period. The community diversity index was calculated for each sampling day and this function tended to increase throughout the same period. This supports the hypothesis that an exposure period of 6 weeks, as recommended by the United States Environmental Protection Agency, may not always provide adequate opportunity for a truly representative community of macro-invertebrates to colonize multiplate samplers. Many of the taxa were collected in quite substantial proportions after periods of absence or extreme sparseness. This is attributed to the growth of periphyton and the collection of other materials that created food and new habitats suitable for the colonization of new taxa. Investigation of the relationship between ‘equitability’ and length of exposure revealed that equitability did not vary like diversity with increased time of exposure.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/72073/1/j.1365-2427.1979.tb01522.x.pd

Notes on a paper of Mess

These notes are a companion to the article "Lorentz spacetimes of constant curvature" by Geoffrey Mess, which was first written in 1990 but never published. Mess' paper will appear together with these notes in a forthcoming issue of Geometriae Dedicata.Comment: 26 page

The effect of folic acid supplementation on total plasma homocysteine (tHcy) concentrations in sedentary adult men

Elevated plasma homocysteine concentrations are associated with an increased risk of cardiovascular disease. Nutritional supplementation of folic acid may be used to reduce homocysteine levels and thus minimise the risk of cardiovascular disease. This study examines 90 days of oral supplementation of a liquid supplement, containing folic acid and vitamin B12, on the plasma homocysteine levels in 20 sedentary adult men, aged 20-60 years. Supplier recommended dosage was administered daily. Blood was drawn pre- and post-test for measuring homocysteine, vitamin B12, and folate levels. Over the course of the study, the mean homocysteine levels of the active group decreased and folate levels increased significantly (p ≤ 0.05). The placebo group did not display these characteristics. The active supplement thus provided beneficial effects by decreasing disease risk. This was accomplished by a 15% reduction in homocysteine levels and increased plasma folate levels in the adult men.http://www.ajol.info/journal_index.php?jid=153&ab=ajpher