High-resolution pore-water sampling with a gel sampler

Sediment pore-water profiles were sampled at high resolution (millimeter scale) with a polyacrylamide gel probe. This simple procedure involves inserting a 1-mm-thick gel held in a plastic probe into sediment. The gel reaches diffusive equilibrium in <1-2 h. For anions, the gel was sectioned, back-equilibrated into distilled-deionized water, and anions determined by high-performance liquid chromatography. Laboratory trials showed recovery of 104+/-4% Cl, 102+/-2% NO3, 101+/-1% SO4, and 102+/-2% NH4. For Fe and Mn, the gel was fixed in 0.01 M NaOH for similar to 3 h, subsectioned, extracted with 1 M HNO3, and analyzed by atomic absorption spectrometry. Field trials were undertaken in Esthwaite Water, a seasonally anoxic lake in the English Lake District. Gel probe data compared well with conventional pore-water extractions

Glassy behaviour in a simple topological model

In this article we study a simple, purely topological, cellular model which is allowed to evolve through a Glauber-Kawasaki process. We find a non-thermodynamic transition to a glassy phase in which the energy (defined as the square of the local cell topological charge) fails to reach the equilibrium value below a characteristic temperature which is dependent on the cooling rate. We investigate a correlation function which exhibits aging behaviour, and follows a master curve in the stationary regime when time is rescaled by a factor of the relaxation time t_r. This master curve can be fitted by a von Schweidler law in the late beta-relaxation regime. The relaxation times can be well-fitted at all temperatures by an offset Arrhenius law. A power law can be fitted to an intermediate temperature regime; the exponent of the power law and the von Schweidler law roughly agree with the relationship predicted by Mode-coupling Theory. By defining a suitable response function, we find that the fluctuation-dissipation ratio is held until sometime later than the appearance of the plateaux; non-monotonicity of the response is observed after this ratio is broken, a feature which has been observed in other models with dynamics involving activated processes.Comment: 11 pages LaTeX; minor textual corrcetions, minor corrections to figs 4 & 7

Jet substructure as a new Higgs search channel at the LHC

It is widely considered that, for Higgs boson searches at the Large Hadron Collider, WH and ZH production where the Higgs boson decays to b anti-b are poor search channels due to large backgrounds. We show that at high transverse momenta, employing state-of-the-art jet reconstruction and decomposition techniques, these processes can be recovered as promising search channels for the standard model Higgs boson around 120 GeV in mass.Comment: 4 pages, 3 figure

Towards More Accurate Molecular Dynamics Calculation of Thermal Conductivity. Case Study: GaN Bulk Crystals

Significant differences exist among literature for thermal conductivity of various systems computed using molecular dynamics simulation. In some cases, unphysical results, for example, negative thermal conductivity, have been found. Using GaN as an example case and the direct non-equilibrium method, extensive molecular dynamics simulations and Monte Carlo analysis of the results have been carried out to quantify the uncertainty level of the molecular dynamics methods and to identify the conditions that can yield sufficiently accurate calculations of thermal conductivity. We found that the errors of the calculations are mainly due to the statistical thermal fluctuations. Extrapolating results to the limit of an infinite-size system tend to magnify the errors and occasionally lead to unphysical results. The error in bulk estimates can be reduced by performing longer time averages using properly selected systems over a range of sample lengths. If the errors in the conductivity estimates associated with each of the sample lengths are kept below a certain threshold, the likelihood of obtaining unphysical bulk values becomes insignificant. Using a Monte-Carlo approach developed here, we have determined the probability distributions for the bulk thermal conductivities obtained using the direct method. We also have observed a nonlinear effect that can become a source of significant errors. For the extremely accurate results presented here, we predict a [0001] GaN thermal conductivity of 185 $\rm{W/K \cdot m}$ at 300 K, 102 $\rm{W/K \cdot m}$ at 500 K, and 74 $\rm{W/K \cdot m}$ at 800 K. Using the insights obtained in the work, we have achieved a corresponding error level (standard deviation) for the bulk (infinite sample length) GaN thermal conductivity of less than 10 $\rm{W/K \cdot m}$, 5 $\rm{W/K \cdot m}$, and 15 $\rm{W/K \cdot m}$ at 300 K, 500 K, and 800 K respectively

The Neutrino Magnetic Moment Induced by Leptoquarks

Allowing leptoquarks to interact with both right-handed and left-handed neutrinos (i.e., ``non-chiral'' leptoquarks), we show that a non-zero neutrino magnetic moment can arise naturally. Although the mass of the non-chiral vector leptoquark that couples to the first generation fermions is constrained severely by universality of the $\pi^+$ leptonic decays and is found to be greater than 50 TeV, the masses of the second and third generation non-chiral vector leptoquarks may evade such constraint and may in general be in the range of $1\sim 100$ TeV. With reasonable input mass and coupling values, we find that the neutrino magnetic moment due to the second generation leptoquarks is of the order of $10^{-12}\sim 10^{-16} \mu_{\rm B}$ while that caused by the third generation leptoquarks, being enhanced significantly by the large top quark mass, is in the range of $10^{-10}\sim 10^{-14} \mu_{\rm B}$.Comment: 11 pages, 3 eps figures, uses revte

Gauss Sums and Quantum Mechanics

By adapting Feynman's sum over paths method to a quantum mechanical system whose phase space is a torus, a new proof of the Landsberg-Schaar identity for quadratic Gauss sums is given. In contrast to existing non-elementary proofs, which use infinite sums and a limiting process or contour integration, only finite sums are involved. The toroidal nature of the classical phase space leads to discrete position and momentum, and hence discrete time. The corresponding `path integrals' are finite sums whose normalisations are derived and which are shown to intertwine cyclicity and discreteness to give a finite version of Kelvin's method of images.Comment: 14 pages, LaTe

Glassy behaviour in an exactly solved spin system with a ferromagnetic transition

We show that applying simple dynamical rules to Baxter's eight-vertex model leads to a system which resembles a glass-forming liquid. There are analogies with liquid, supercooled liquid, glassy and crystalline states. The disordered phases exhibit strong dynamical heterogeneity at low temperatures, which may be described in terms of an emergent mobility field. Their dynamics are well-described by a simple model with trivial thermodynamics, but an emergent kinetic constraint. We show that the (second order) thermodynamic transition to the ordered phase may be interpreted in terms of confinement of the excitations in the mobility field. We also describe the aging of disordered states towards the ordered phase, in terms of simple rate equations.Comment: 11 page

Reliable estimation of prediction uncertainty for physico-chemical property models

The predictions of parameteric property models and their uncertainties are sensitive to systematic errors such as inconsistent reference data, parametric model assumptions, or inadequate computational methods. Here, we discuss the calibration of property models in the light of bootstrapping, a sampling method akin to Bayesian inference that can be employed for identifying systematic errors and for reliable estimation of the prediction uncertainty. We apply bootstrapping to assess a linear property model linking the 57Fe Moessbauer isomer shift to the contact electron density at the iron nucleus for a diverse set of 44 molecular iron compounds. The contact electron density is calculated with twelve density functionals across Jacob's ladder (PWLDA, BP86, BLYP, PW91, PBE, M06-L, TPSS, B3LYP, B3PW91, PBE0, M06, TPSSh). We provide systematic-error diagnostics and reliable, locally resolved uncertainties for isomer-shift predictions. Pure and hybrid density functionals yield average prediction uncertainties of 0.06-0.08 mm/s and 0.04-0.05 mm/s, respectively, the latter being close to the average experimental uncertainty of 0.02 mm/s. Furthermore, we show that both model parameters and prediction uncertainty depend significantly on the composition and number of reference data points. Accordingly, we suggest that rankings of density functionals based on performance measures (e.g., the coefficient of correlation, r2, or the root-mean-square error, RMSE) should not be inferred from a single data set. This study presents the first statistically rigorous calibration analysis for theoretical Moessbauer spectroscopy, which is of general applicability for physico-chemical property models and not restricted to isomer-shift predictions. We provide the statistically meaningful reference data set MIS39 and a new calibration of the isomer shift based on the PBE0 functional.Comment: 49 pages, 9 figures, 7 table