Kinetic energy of protons in ice Ih and water: a path integral study

The kinetic energy of H and O nuclei has been studied by path integral molecular dynamics simulations of ice Ih and water at ambient pressure. The simulations were performed by using the q-TIP4P/F model, a point charge empirical potential that includes molecular flexibility and anharmonicity in the OH stretch of the water molecule. Ice Ih was studied in a temperature range between 210-290 K, and water between 230-320 K. Simulations of an isolated water molecule were performed in the range 210-320 K to estimate the contribution of the intramolecular vibrational modes to the kinetic energy. Our results for the proton kinetic energy, K_H, in water and ice Ih show both agreement and discrepancies with different published data based on deep inelastic neutron scattering experiments. Agreement is found for water at the experimental melting point and in the range 290-300 K. Discrepancies arise because data derived from the scattering experiments predict in water two maxima of K_H around 270 K and 277 K, and that K_H is lower in ice than in water at 269 K. As a check of the validity of the employed water potential, we show that our simulations are consistent with other experimental thermodynamic properties related to K_H, as the temperature dependence of the liquid density, the heat capacity of water and ice at constant pressure, and the isotopic shift in the melting temperature of ice upon isotopic substitution of either H or O atoms. Moreover, the temperature dependence of K_H predicted by the q-TIP4P/F model for ice Ih is found to be in good agreement to results of path integral simulations using ab initio density functional theory.Comment: 11 pages, 6 figures, 2 table

Hydrogen and muonium in diamond: A path-integral molecular dynamics simulation

Isolated hydrogen, deuterium, and muonium in diamond have been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 100 to 800 K. Interatomic interactions were modeled by a tight-binding potential fitted to density-functional calculations. The most stable position for these hydrogenic impurities is found at the C-C bond center. Vibrational frequencies have been obtained from a linear-response approach, based on correlations of atom displacements at finite temperatures. The results show a large anharmonic effect in impurity vibrations at the bond center site, which hardens the vibrational modes with respect to a harmonic approximation. Zero-point motion causes an appreciable shift of the defect level in the electronic gap, as a consequence of electron-phonon interaction. This defect level goes down by 70 meV when replacing hydrogen by muonium.Comment: 11 pages, 8 figure

Genome-wide DNA-(de)methylation is associated with Noninfectious Bud-failure exhibition in Almond (Prunus dulcis [Mill.] D.A.Webb).

Noninfectious bud-failure (BF) remains a major threat to almond production in California, particularly with the recent rapid expansion of acreage and as more intensive cultural practices and modern cultivars are adopted. BF has been shown to be inherited in both vegetative and sexual progeny, with exhibition related to the age and propagation history of scion clonal sources. These characteristics suggest an epigenetic influence, such as the loss of juvenility mediated by DNA-(de)methylation. Various degrees of BF have been reported among cultivars as well as within sources of clonal propagation of the same cultivar. Genome-wide methylation profiles for different clones within almond genotypes were developed to examine their association with BF levels and association with the chronological time from initial propagation. The degree of BF exhibition was found to be associated with DNA-(de)methylation and clonal age, which suggests that epigenetic changes associated with ageing may be involved in the differential exhibition of BF within and among almond clones. Research is needed to investigate the potential of DNA-(de)methylation status as a predictor for BF as well as for effective strategies to improve clonal selection against age related deterioration. This is the first report of an epigenetic-related disorder threatening a major tree crop

Hints on the quadrupole deformation of the Δ\Delta(1232)

The E2/M1 ratio (EMR) of the $\Delta$(1232) is extracted from the world data in pion photoproduction by means of an Effective Lagrangian Approach (ELA).This quantity has been derived within a crossing symmetric, gauge invariant, and chiral symmetric Lagrangian model which also contains a consistent modern treatment of the $\Delta$(1232) resonance. The \textit{bare} s-channel $\Delta$(1232) contribution is well isolated and Final State Interactions (FSI) are effectively taken into account fulfilling Watson's theorem. The obtained EMR value, EMR$=(-1.30\pm0.52)$%, is in good agreement with the latest lattice QCD calculations [Phys. Rev. Lett. 94, 021601 (2005)] and disagrees with results of current quark model calculations.Comment: Enlarged conclusions and explanations on the E2/M1 ratio. Figure 3 improved. References updated. 5 pages. 3 figures. 2 tables. Accepted for publication in Physical Review

Electric dipole and magnetic quadrupole moments of the WW boson via a CP-violating HWWHWW vertex in effective Lagrangians

The possibility of nonnegligible $W$ electric dipole ($\widetilde{\mu}_W$) and magnetic quadrupole ($\widetilde{Q}_W$) moments induced by the most general $HWW$ vertex is examined via the effective Lagrangian technique. It is assumed that new heavy fermions induce an anomalous CP-odd component of the $HWW$ vertex, which can be parametrized by an $SU_L(2)\times U_Y(1)$-invariant dimension-six operator. This anomalous contribution, when combined with the standard model CP-even contribution, lead to CP-odd electromagnetic properties of the $W$ boson, which are characterized by the form factors $\Delta \widetilde{\kappa}$ and $\Delta \widetilde{Q}$. It is found that $\Delta \widetilde{\kappa}$ is divergent, whereas $\Delta \widetilde{Q}$ is finite, which reflects the fact that the latter cannot be generated at the one-loop level in any renormalizable theory. Assuming reasonable values for the unknown parameters, we found that $\widetilde{\mu}_W\sim 3-6\times 10^{-21}$ e-cm, which is eight orders of magnitude larger than the SM prediction and close to the upper bound derived from the neutron electric dipole moment. The estimated size of the somewhat less-studied $\widetilde{Q}_W$ moment is of the order of $-10^{-36}$ e-cm^2, which is fifteen orders of magnitude above the SM contribution.Comment: 7 pages, 6 figures, REVTEX styl

HST and Spitzer point source detection and optical extinction in powerful narrow-line radio galaxies

We present the analysis of infrared HST and Spitzer data for a sample of 13 FRII radio galaxies at 0.03<z<0.11 that are classified as narrow-line radio galaxies (NLRG). In the context of the unified schemes for active galactic nuclei (AGN), our direct view of the AGN in NLRG is impeded by a parsec-scale dusty torus structure. Our high resolution infrared observations provide new information about the degree of extinction induced by the torus, and the incidence of obscured AGN in NLRG. We find that the point-like nucleus detection rate increases from 25 per cent at 1.025$\mu$m, to 80 per cent at 2.05$\mu$m, and to 100 per cent at 8.0$\mu$m. This supports the idea that most NLRG host an obscured AGN in their centre. We estimate the extinction from the obscuring structures using X-ray, near-IR and mid-IR data. We find that the optical extinction derived from the 9.7$\mu$m silicate absorption feature is consistently lower than the extinction derived using other techniques. This discrepancy challenges the assumption that all the mid-infrared emission of NLRG is extinguished by a simple screen of dust at larger radii. This disagreement can be explained in terms of either weakening of the silicate absorption feature by (i) thermal mid-IR emission from the narrow-line region, (ii) non-thermal emission from the base of the radio jets, or (iii) by direct warm dust emission that leaks through a clumpy torus without suffering major attenuation.Comment: 18 pages, 7 figures, 8 tables, accepted for publication in MNRA

Path-integral molecular dynamics simulation of 3C-SiC

Molecular dynamics simulations of 3C-SiC have been performed as a function of pressure and temperature. These simulations treat both electrons and atomic nuclei by quantum mechanical methods. While the electronic structure of the solid is described by an efficient tight-binding Hamiltonian, the nuclei dynamics is treated by the path integral formulation of statistical mechanics. To assess the relevance of nuclear quantum effects, the results of quantum simulations are compared to others where either the Si nuclei, the C nuclei or both atomic nuclei are treated as classical particles. We find that the experimental thermal expansion of 3C-SiC is realistically reproduced by our simulations. The calculated bulk modulus of 3C-SiC and its pressure derivative at room temperature show also good agreement with the available experimental data. The effect of the electron-phonon interaction on the direct electronic gap of 3C-SiC has been calculated as a function of temperature and related to results obtained for bulk diamond and Si. Comparison to available experimental data shows satisfactory agreement, although we observe that the employed tight-binding model tends to overestimate the magnitude of the electron-phonon interaction. The effect of treating the atomic nuclei as classical particles on the direct gap of 3C-SiC has been assessed. We find that non-linear quantum effects related to the atomic masses are particularly relevant at temperatures below 250 K.Comment: 14 pages, 15 figure