Experimentally driven atomistic model of 1,2 Polybutadiene

We present an efficient method of combining wide angle neutron scattering data with detailed atomistic models, allowing us to perform a quantitative and qualitative mapping of the organisation of the chain conformation in both glass and liquid phases. The structural refinement method presented in this work is based on the exploitation of the intrachain features of the diffraction pattern and its intimate linkage with atomistic models by the use of internal coordinates for bond lengths, valence angles and torsion rotations. Atomic connectivity is defined through these coordinates that are in turn assigned by pre-defined probability distributions, thus allowing for the models in question to be built stochastically. Incremental variation of these coordinates allows for the construction of models that minimise the differences between the observed and calculated structure factors. We present a series of neutron scattering data of 1,2 polybutadiene at the region 120-400K. Analysis of the experimental data yield bond lengths for C-C and C=C of 1.54Å and 1.35Å respectively. Valence angles of the backbone were found to be at 112° and the torsion distributions are characterised by five rotational states, a three-fold trans-skew± for the backbone and gauche± for the vinyl group. Rotational states of the vinyl group were found to be equally populated, indicating a largely atactic chan. The two backbone torsion angles exhibit different behaviour with respect to temperature of their trans population, with one of them adopting an almost all trans sequence. Consequently the resulting configuration leads to a rather persistent chain, something indicated by the value of the characteristic ratio extrapolated from the model. We compare our results with theoretical predictions, computer simulations, RIS models and previously reported experimental results.

Quantifying the importance of galactic cosmic rays in cloud microphysical processes

Galactic Cosmic Rays are one of the major sources of ion production in the troposphere and stratosphere. Recent studies have shown that ions form electrically charged clusters which may grow to become cloud droplets. Aerosol particles charge by the attachment of ions and electrons. The collision efficiency between a particle and a water droplet increases, if the particle is electrically charged, and thus aerosol-cloud interactions can be enhanced. Because these microphysical processes may change radiative properties of cloud and impact Earth's climate it is important to evaluate these processes' quantitative effects. Five different models developed independently have been coupled to investigate this. The first model estimates cloud height from dew point temperature and the temperature profile. The second model simulates the cloud droplet growth from aerosol particles using the cloud parcel concept. In the third model, the scavenging rate of the aerosol particles is calculated using the collision efficiency between charged particles and droplets. The fourth model calculates electric field and charge distribution on water droplets and aerosols within cloud. The fifth model simulates the global electric circuit (GEC), which computes the conductivity and ionic concentration in the atmosphere in altitude range 0–45 km. The first four models are initially coupled to calculate the height of cloud, boundary condition of cloud, followed by growth of droplets, charge distribution calculation on aerosols and cloud droplets and finally scavenging. These models are incorporated with the GEC model. The simulations are verified with experimental data of charged aerosol for various altitudes. Our calculations showed an effect of aerosol charging on the CCN concentration within the cloud, due to charging of aerosols increase the scavenging of particles in the size range 0.1 µm to 1 µm.

Flux transfer events at the dayside magnetopause: transient reconnection or magnetosheath dynamic pressure pulses?

The suggestion is discussed that characteristic particle and field signatures at the dayside magnetopause, termed “flux transfer events” (FTEs), are, in at least some cases, due to transient solar wind and/or magnetosheath dynamic pressure increases, rather than time-dependent magnetic reconnection. It is found that most individual cases of FTEs observed by a single spacecraft can, at least qualitatively, be explained by the pressure pulse model, provided a few rather unsatisfactory features of the predictions are explained in terms of measurement uncertainties. The most notable exceptions to this are some “two-regime” observations made by two satellites simultaneously, one on either side of the magnetopause. However, this configuration has not been frequently achieved for sufficient time, such observations are rare, and the relevant tests are still not conclusive. The strongest evidence that FTEs are produced by magnetic reconnection is the dependence of their occurrence on the north-south component of the interplanetary magnetic field (IMF) or of the magnetosheath field. The pressure pulse model provides an explanation for this dependence (albeit qualitative) in the case of magnetosheath FTEs, but this does not apply to magnetosphere FTEs. The only surveys of magnetosphere FTEs have not employed the simultaneous IMF, but have shown that their occurrence is strongly dependent on the north-south component of the magnetosheath field, as observed earlier/later on the same magnetopause crossing (for inbound/outbound passes, respectively). This paper employs statistics on the variability of the IMF orientation to investigate the effects of IMF changes between the times of the magnetosheath and FTE observations. It is shown that the previously published results are consistent with magnetospheric FTEs being entirely absent when the magnetosheath field is northward: all crossings with magnetosphere FTEs and a northward field can be attributed to the field changing sense while the satellite was within the magnetosphere (but close enough to the magnetopause to detect an FTE). Allowance for the IMF variability also makes the occurrence frequency of magnetosphere FTEs during southward magnetosheath fields very similar to that observed for magnetosheath FTEs. Conversely, the probability of attaining the observed occurrence frequencies for the pressure pulse model is 10−14. In addition, it is argued that some magnetosheath FTEs should, for the pressure pulse model, have been observed for northward IMF: the probability that the number is as low as actually observed is estimated to be 10−10. It is concluded that although the pressure model can be invoked to qualitatively explain a large number of individual FTE observations, the observed occurrence statistics are in gross disagreement with this model.

Variability of the interplanetary medium at 1 A.U. over 24 years: 1963–1986

A survey is presented of hourly averages of observations of the interplanetary medium, made by satellites close to the Earth (i.e. at l a.u.) in the years 1963-1986. This survey therefore covers two complete solar cycles (numbers 20 and 21). The distributions and solar-cycle variations of IMF field strength, B, and its northward component (in GSM coordinates), B(z), and of the solar-wind density, n, speed, v, and dynamic pressure, P, are discussed. Because of their importance to the terrestrial magnetosphere/ionosphere, particular attention is given to B(z) and P. The solar-cycle variation in the magnitude and variability of B(z) previously reported for cycle 20, is also found for cycle 21. However, the solar-wind data show a number of differences between cycles 20 and 21. The average dynamic pressure is found to show a solar-cycle variation and a systematic increase over the period of the survey. The minimum of dynamic pressure at sunspot maximum is mainly due to reduced solar-wind densities in cycle 20, but lower solar-wind speed in cycle 21 is a more significant factor. The distribution of the duration of periods of stable polarity of the IMF B(z) component shows that the magnetosphere could achieve steady state for only a small fraction of the time and there is some evidence for a solar-cycle variation in this fraction. It is also found that the polarity changes in the IMF B(z) fall into two classes: one with an associated change in solar-wind dynamic pressure, the other without such a change. However, in only 20% of cases does the dynamic pressure change exceed 50%.

Further considerations of cosmic ray modulation of infra-red radiation in the atmosphere

Understanding effects of ionisation in the lower atmosphere is a new interdisciplinary area, crossing the traditionally distinct scientific boundaries between astro-particle and atmospheric physics and also requiring understanding of both heliospheric and magnetospheric influences on cosmic rays. Following the paper of Erlykin et al. (2014) we develop further the interpretation of our observed changes in long-wave (LW) radiation, Aplin and Lockwood (2013) by taking account of both cosmic ray ionisation yields and atmospheric radiative transfer. To demonstrate this, we show that the thermal structure of the whole atmosphere needs to be considered along with the vertical profile of ionisation. Allowing for, in particular, ionisation by all components of a cosmic ray shower and not just by the muons, reveals that the effect we have detected is certainly not inconsistent with laboratory observations of the LW absorption cross section. The analysis presented here, although very different from that of Erlykin et al., does come to the same conclusion that the events detected by AL were not caused by individual cosmic ray primaries – not because it is impossible on energetic grounds, but because events of the required energy are too infrequent for the 12 h_1 rate at which they were seen by the AL experiment. The present paper numerically models the effect of three different scenario changes to the primary GCR spectrum which all reproduce the required magnitude of the effect observed by AL. However, they cannot solely explain the observed delay in the peak effect which, if confirmed, would appear to open up a whole new and interesting area in the study of water oligomers and their effects on LW radiation. We argue that a technical artefact in the AL experiment is highly unlikely and that our initial observations merit both a wide-ranging follow-up experiment and more rigorous, self-consistent, three-dimensional radiative transfer modelling

The longitudinal variation of equatorial waves due to propagation on a varying zonal flow

The general 1-D theory of waves propagating on a zonally varying flow is developed from basic wave theory, and equations are derived for the variation of wavenumber and energy along ray paths. Different categories of behaviour are found, depending on the sign of the group velocity (cg) and a wave property, B. For B positive the wave energy and the wave number vary in the same sense, with maxima in relative easterlies or westerlies, depending on the sign of cg. Also the wave accumulation of Webster and Chang (1988) occurs where cg goes to zero. However for B negative they behave in opposite senses and wave accumulation does not occur. The zonal propagation of the gravest equatorial waves is analysed in detail using the theory. For non-dispersive Kelvin waves, B reduces to 2, and analytic solution is possible. B is positive for all the waves considered, except for the westward moving mixed Rossby-gravity (WMRG) wave which can have negative as well as positive B. Comparison is made between the observed climatologies of the individual equatorial waves and the result of pure propagation on the climatological upper tropospheric flow. The Kelvin wave distribution is in remarkable agreement, considering the approximations made. Some aspects of the WMRG and Rossby wave distributions are also in qualitative agreement. However the observed maxima in these waves in the winter westerlies in the eastern Pacific and Atlantic are not consistent with the theory. This is consistent with the importance of the sources of equatorial waves in these westerly duct regions due to higher latitude wave activity.

Electrification of precipitating systems over the Amazon: Physical processes of thunderstorm development

This study investigated the physical processes involved in the development of thunderstorms over southwestern Amazon by hypothesizing causalities for the observed cloud-to-ground lightning variability and the local environmental characteristics. Southwestern Amazon experiences every year a large variety of environmental factors, such as the gradual increase in atmospheric moisture, extremely high pollution due to biomass burning, and intense deforestation, which directly affects cloud development by differential surface energy partition. In the end of the dry period it was observed higher percentages of positive cloud-to-ground (+CG) lightning due to a relative increase in +CG dominated thunderstorms (positive thunderstorms). Positive (negative) thunderstorms initiated preferentially over deforested (forest) areas with higher (lower) cloud base heights, shallower (deeper) warm cloud depths, and higher (lower) convective potential available energy. These features characterized the positive (negative) thunderstorms as deeper (relatively shallower) clouds, stronger (relatively weaker) updrafts with enhanced (decreased) mixed and cold vertically integrated liquid. No significant difference between thunderstorms (negative and positive) and nonthunderstorms were observed in terms of atmospheric pollution, once the atmosphere was overwhelmed by pollution leading to an updraft-limited regime. However, in the wet season both negative and positive thunderstorms occurred during periods of relatively higher aerosol concentration and differentiated size distributions, suggesting an aerosol-limited regime where cloud electrification could be dependent on the aerosol concentration to suppress the warm and enhance the ice phase. The suggested causalities are consistent with the invoked hypotheses, but they are not observed facts; they are just hypotheses based on plausible physical mechanisms.

GALAXY EVOLUTION IN A COMPLEX ENVIRONMENT: A MULTI-WAVELENGTH STUDY OF HCG 7

The environment where galaxies are found heavily influences their evolution. Close groupings, like the ones in the cores of galaxy clusters or compact groups, evolve in ways far more dramatic than their isolated counterparts. We have conducted a multi-wavelength study of Hickson Compact Group 7 (HCG 7), consisting of four giant galaxies: three spirals and one lenticular. We use Hubble Space Telescope (HST) imaging to identify and characterize the young and old star cluster populations. We find young massive clusters (YMCs) mostly in the three spirals, while the lenticular features a large, unimodal population of globular clusters (GCs) but no detectable clusters with ages less than a few Gyr. The spatial and approximate age distributions of the similar to 300 YMCs and similar to 150 GCs thus hint at a regular star formation history in the group over a Hubble time. While at first glance the HST data show the galaxies as undisturbed, our deep ground-based, wide-field imaging that extends the HST coverage reveals faint signatures of stellar material in the intragroup medium (IGM). We do not, however, detect the IGM in H I or Chandra X-ray observations, signatures that would be expected to arise from major mergers. Despite this fact, we find that the H I gas content of the individual galaxies and the group as a whole are a third of the expected abundance. The appearance of quiescence is challenged by spectroscopy that reveals an intense ionization continuum in one galaxy nucleus, and post-burst characteristics in another. Our spectroscopic survey of dwarf galaxy members yields a single dwarf elliptical galaxy in an apparent stellar tidal feature. Based on all this information, we suggest an evolutionary scenario for HCG 7, whereby the galaxies convert most of their available gas into stars without the influence of major mergers and ultimately result in a dry merger. As the conditions governing compact groups are reminiscent of galaxies at intermediate redshift, we propose that HCGs are appropriate for studying galaxy evolution at z similar to 1-2.

MRI study of radiation effect on Fricke gel solutions

The quality control optimization of medical processes that use ionizing radiation in the treatment of diseases like cancer is a key element for patient safety and success of treatment. The major medical application of radiation is radiotherapy, i.e. the delivery of dose levels to well-defined target tissues of a patient with the purpose of eliminating a disease. The need of an accurate tumour-edge definition with the purpose of preserving healthy surrounding tissue demands rigorous radiation treatment planning. Dosimetric methods are used for dose distribution mapping region of interest to assure that the prescribed dose and the irradiated region are correct. The Fricke gel (FXG) is the main dosimeter that supplies visualization of the three-dimensional (3D) dose distribution. In this work the dosimetric characteristics of the modified Fricke dosimeter produced at the Radiation Metrology Centre of the Institute of Energetic and Nuclear Research (IPEN) such as gel concentration dose response dependence, xylenol orange addition influence, dose response between 5 and 50Gy and signal stability were evaluated by magnetic resonance imaging (MRI). Using the same gel solution, breast simulators (phantoms) were shaped and absorbed dose distributions were imaged by MRI at the Nuclear Resonance Laboratory of the Physics Institute of Sao Paulo University. (C) 2007 Elsevier Ltd. All rights reserved.

Universal trend for heavy-ion total reaction cross-sections at energies above the Coulomb barrier

Heavy-ion total reaction cross-section measurements for more than 1100 reaction cases covering 61 target nuclei in the range (6)Li-(238)U and 158 projectile nuclei from (2)H to (84)Kr (mostly exotic ones) have been analyzed in a systematic way by using an empirical, three-parameter formula that is applicable to the cases of projectile kinetic energies above the Coulomb barrier. The analysis has shown that the average total nuclear binding energy per nucleon of the interacting nuclei and their radii are the chief quantities that describe the cross-section patterns. A great amount of cross-section data (87%) has been quite satisfactorily reproduced by the proposed formula; therefore, the total reaction cross-section predictions for new, not yet experimentally investigated reaction cases can be obtained within 25% (or much less) uncertainty.

The Pierre Auger Observatory scaler mode for the study of solar activity modulation of galactic cosmic rays

Since data-taking began in January 2004, the Pierre Auger Observatory has been recording the count rates of low energy secondary cosmic ray particles for the self-calibration of the ground detectors of its surface detector array. After correcting for atmospheric effects, modulations of galactic cosmic rays due to solar activity and transient events are observed. Temporal variations related with the activity of the heliosphere can be determined with high accuracy due to the high total count rates. In this study, the available data are presented together with an analysis focused on the observation of Forbush decreases, where a strong correlation with neutron monitor data is found.

Random number generators for the generalized Birnbaum-Saunders distribution

The generalized Birnbaum-Saunders distribution pertains to a class of lifetime models including both lighter and heavier tailed distributions. This model adapts well to lifetime data, even when outliers exist, and has other good theoretical properties and application perspectives. However, statistical inference tools may not exist in closed form for this model. Hence, simulation and numerical studies are needed, which require a random number generator. Three different ways to generate observations from this model are considered here. These generators are compared by utilizing a goodness-of-fit procedure as well as their effectiveness in predicting the true parameter values by using Monte Carlo simulations. This goodness-of-fit procedure may also be used as an estimation method. The quality of this estimation method is studied here. Finally, through a real data set, the generalized and classical Birnbaum-Saunders models are compared by using this estimation method.

Bimodal extension based on the skew-normal distribution with application to pollen data

This paper considers an extension to the skew-normal model through the inclusion of an additional parameter which can lead to both uni- and bi-modal distributions. The paper presents various basic properties of this family of distributions and provides a stochastic representation which is useful for obtaining theoretical properties and to simulate from the distribution. Moreover, the singularity of the Fisher information matrix is investigated and maximum likelihood estimation for a random sample with no covariates is considered. The main motivation is thus to avoid using mixtures in fitting bimodal data as these are well known to be complicated to deal with, particularly because of identifiability problems. Data-based illustrations show that such model can be useful. Copyright (C) 2009 John Wiley & Sons, Ltd.

Bayesian Analysis for Nonlinear Regression Model Under Skewed Errors, with Application in Growth Curves

We have considered a Bayesian approach for the nonlinear regression model by replacing the normal distribution on the error term by some skewed distributions, which account for both skewness and heavy tails or skewness alone. The type of data considered in this paper concerns repeated measurements taken in time on a set of individuals. Such multiple observations on the same individual generally produce serially correlated outcomes. Thus, additionally, our model does allow for a correlation between observations made from the same individual. We have illustrated the procedure using a data set to study the growth curves of a clinic measurement of a group of pregnant women from an obstetrics clinic in Santiago, Chile. Parameter estimation and prediction were carried out using appropriate posterior simulation schemes based in Markov Chain Monte Carlo methods. Besides the deviance information criterion (DIC) and the conditional predictive ordinate (CPO), we suggest the use of proper scoring rules based on the posterior predictive distribution for comparing models. For our data set, all these criteria chose the skew-t model as the best model for the errors. These DIC and CPO criteria are also validated, for the model proposed here, through a simulation study. As a conclusion of this study, the DIC criterion is not trustful for this kind of complex model.

Modelling water adsorption on Au(210) surfaces: II. Monte Carlo simulations

Canonical Monte Carlo simulations for the Au(210)/H(2)O interface, using a force field recently proposed by us, are reported. The results exhibit the main features normally observed in simulations of water molecules in contact with different noble metal surfaces. The calculations also assess the influence of the surface topography on the structural aspects of the adsorbed water and on the distribution of the water molecules in the direction normal to the metal surface plane. The adsorption process is preferential at sites in the first layer of the metal. The analysis of the density profiles and dipole moment distributions points to two predominant orientations. Most of the molecules are adsorbed with the molecular plane parallel to surface, while others adsorb with one of the O-H bonds parallel to the surface and the other bond pointing towards the bulk liquid phase. There is also evidence of hydrogen bond formation between the first and second solvent layers at the interface. (c) 2007 Elsevier B.V. All rights reserved.