An Efficient Algorithm for Classical Density Functional Theory in Three Dimensions: Ionic Solutions

Classical density functional theory (DFT) of fluids is a valuable tool to analyze inhomogeneous fluids. However, few numerical solution algorithms for three-dimensional systems exist. Here we present an efficient numerical scheme for fluids of charged, hard spheres that uses $\mathcal{O}(N\log N)$ operations and $\mathcal{O}(N)$ memory, where $N$ is the number of grid points. This system-size scaling is significant because of the very large $N$ required for three-dimensional systems. The algorithm uses fast Fourier transforms (FFT) to evaluate the convolutions of the DFT Euler-Lagrange equations and Picard (iterative substitution) iteration with line search to solve the equations. The pros and cons of this FFT/Picard technique are compared to those of alternative solution methods that use real-space integration of the convolutions instead of FFTs and Newton iteration instead of Picard. For the hard-sphere DFT we use Fundamental Measure Theory. For the electrostatic DFT we present two algorithms. One is for the \textquotedblleft bulk-fluid\textquotedblright functional of Rosenfeld [Y. Rosenfeld. \textit{J. Chem. Phys.} 98, 8126 (1993)] that uses $\mathcal{O}(N\log N)$ operations. The other is for the \textquotedblleft reference fluid density\textquotedblright (RFD) functional [D. Gillespie et al., J. Phys.: Condens. Matter 14, 12129 (2002)]. This functional is significantly more accurate than the bulk-fluid functional, but the RFD algorithm requires $\mathcal{O}(N^{2})$ operations.Comment: 23 pages, 4 figure

Upconversion of a relativistic Coulomb field terahertz pulse to the near infrared

We demonstrate the spectral upconversion of a unipolar subpicosecond terahertz (THz) pulse, where the THz pulse is the Coulomb field of a single relativistic electron bunch. The upconversion to the optical allows remotely located detection of long wavelength and nonpropagating components of the THz spectrum, as required for ultrafast electron bunch diagnostics. The upconversion of quasimonochromatic THz radiation has also been demonstrated, allowing the observation of distinct sum- and difference-frequency mixing components in the spectrum. Polarization dependence of first and second order sidebands at ωopt±ωTHz, and ωopt±2ωTHz, respectively, confirms the χ(2) frequency mixing mechanism

Sunflower Competition in Wheat

Wheat yield losses from various sunflower densities and durations of competition had not been determined previously. The objectives of the research in this article were to determine the influence of sunflower density, duration of competition and rate of control on wheat yield

Organizational reintegration and trust repair after an integrity violation: A case study

This paper presents a holistic, contextualised case study of reintegration and trust repair at a UK utilities firm in the wake of its fraud and data manipulation scandal. Drawing upon conceptual frameworks of reintegration and organizational trust repair, we analyze the decisions and actions taken by the company in its efforts to restore trust with its stakeholders. The analysis reveals seven themes on the merits of proposed approaches for reintegration after an integrity violation (including open investigations, accurate explanations, apologies, penance, and systemic reforms), and novel insights on the role of organizational identity, “changing of the guard” and cultural reforms alongside procedural modifications. The case further supports the dynamic nature of stakeholder salience across the reintegration process. The study both supports propositions from existing frameworks and suggests novel theoretical extensions for future research

A Twin Study of Early-Childhood Asthma in Puerto Ricans

Background:The relative contributions of genetics and environment to asthma in Hispanics or to asthma in children younger than 3 years are not well understood.Objective:To examine the relative contributions of genetics and environment to early-childhood asthma by performing a longitudinal twin study of asthma in Puerto Rican children ≤3 years old.Methods:678 twin infants from the Puerto Rico Neo-Natal Twin Registry were assessed for asthma at age 1 year, with follow-up data obtained for 624 twins at age 3 years. Zygosity was determined by DNA microsatellite profiling. Structural equation modeling was performed for three phenotypes at ages 1 and 3 years: physician-diagnosed asthma, asthma medication use in the past year, and ≥1 hospitalization for asthma in the past year. Models were additionally adjusted for early-life environmental tobacco smoke exposure, sex, and age.Results:The prevalences of physician-diagnosed asthma, asthma medication use, and hospitalization for asthma were 11.6%, 10.8%, 4.9% at age 1 year, and 34.1%, 40.1%, and 8.5% at 3 years, respectively. Shared environmental effects contributed to the majority of variance in susceptibility to physician-diagnosed asthma and asthma medication use in the first year of life (84%-86%), while genetic effects drove variance in all phenotypes (45%-65%) at age 3 years. Early-life environmental tobacco smoke, sex, and age contributed to variance in susceptibility.Conclusion:Our longitudinal study in Puerto Rican twins demonstrates a changing contribution of shared environmental effects to liability for physician-diagnosed asthma and asthma medication use between ages 1 and 3 years. Early-life environmental tobacco smoke reduction could markedly reduce asthma morbidity in young Puerto Rican children. © 2013 Bunyavanich et al

Spider webs, stable isotopes and molecular gut content analysis: Multiple lines of evidence support trophic niche differentiation in a community of Hawaiian spiders

1.Adaptive radiations are typically characterized by niche partitioning among their constituent species. Trophic niche partitioning is particularly important in predatory animals, which rely on limited food resources for survival.2.We test for trophic niche partitioning in an adaptive radiation of Hawaiian Tetragnatha spiders, which have diversified in situ on the Hawaiian Islands. We focus on a community of nine species belonging to two different clades, one web-building and the other actively hunting, which co-occur in wet forest on East Maui. We hypothesize that trophic niches differ significantly both: (a) among species within a clade, indicating food resource partitioning, and (b) between the two clades, corresponding to their differences in foraging strategy.3.To assess niches of the spider species, we measure: (a) web architecture, the structure of the hunting tool, and (b) site choice, the physical placement of the web in the habitat. We then test whether differences in these parameters translate into meaningful differences in trophic niche by measuring (c) stable isotope signatures of carbon and nitrogen in the spiders\u27 tissues, and (d) gut content of spiders based on metabarcoding data.4.We find significant interspecific differences in web architecture and site choice. Importantly, these differences are reflected in stable isotope signatures among the five web-building species, as well as significant isotopic differences between web-builders and active hunters. Gut content data also show interspecific and inter-clade differences. Pairwise overlaps of web architecture between species are positively correlated with overlaps of isotopic signature.5.Our results reveal trophic niche partitioning among species within each clade, as well as between the web-building and actively hunting clades. Based on the correlation between web architecture and stable isotopes, it appears that the isotopic signatures of spiders\u27 tissues are influenced by architectural differences among their webs. Our findings indicate an important link between web structure, microhabitat preference and diet in the Hawaiian Tetragnatha

Longtitudinal electron beam diagnostics via upconversion of THz to visible radiation

Longitudinal electro-optic electron bunch diagnostics has been successfully applied at several accelerators. The electro-optic effect can be seen as an upconversion of the Coulomb field of the relativistic electron bunch (THz radiation) to the visible spectral range, where a variety of standard diagnostic tools are available. Standard techniques to characterise femtosecond optical laser pulses (auto- and cross-correlators) have led to the schemes that can measure electron bunch profiles with femtosecond resolution. These techniques require, however, well synchronized femtosecond laser pulses, in order to obtain the desired temporal resolution. Currently, we are exploring other electro-optic variants which require less advanced laser systems and will be more amenable to beam based longitudinal feedback applications. The first results of one such new scheme will be presented in this paper

Stochastic modeling of cargo transport by teams of molecular motors

Many different types of cellular cargos are transported bidirectionally along microtubules by teams of molecular motors. The motion of this cargo-motors system has been experimentally characterized in vivo as processive with rather persistent directionality. Different theoretical approaches have been suggested in order to explore the origin of this kind of motion. An effective theoretical approach, introduced by M\"uller et al., describes the cargo dynamics as a tug-of-war between different kinds of motors. An alternative approach has been suggested recently by Kunwar et al., who considered the coupling between motor and cargo in more detail. Based on this framework we introduce a model considering single motor positions which we propagate in continuous time. Furthermore, we analyze the possible influence of the discrete time update schemes used in previous publications on the system's dynamic.Comment: Cenference proceedings - Traffic and Granular Flow 1

Aetiological role of viral and bacterial infections in acute adult lower respiratory tract infection (LRTI) in primary care.

BACKGROUND: Lower respiratory tract infections (LRTI) are a common reason for consulting general practitioners (GPs). In most cases the aetiology is unknown, yet most result in an antibiotic prescription. The aetiology of LRTI was investigated in a prospective controlled study. METHODS: Eighty adults presenting to GPs with acute LRTI were recruited together with 49 controls over 12 months. Throat swabs, nasal aspirates (patients and controls), and sputum (patients) were obtained and polymerase chain reaction (PCR) and reverse transcriptase polymerase chain reaction (RT-PCR) assays were used to detect Streptococcus pneumoniae, Mycoplasma pneumoniae, Chlamydia pneumoniae, Legionella pneumophila, influenza viruses (AH1, AH3 and B), parainfluenza viruses 1-3, coronaviruses, respiratory syncytial virus, adenoviruses, rhinoviruses, and enteroviruses. Standard sputum bacteriology was also performed. Outcome was recorded at a follow up visit. RESULTS: Potential pathogens were identified in 55 patients with LRTI (69%) and seven controls (14%; p<0.0001). The identification rate was 63% (viruses) and 26% (bacteria) for patients and 12% (p<0.0001) and 6% (p = 0.013), respectively, for controls. The most common organisms identified in the patients were rhinoviruses (33%), influenza viruses (24%), and Streptococcus pneumoniae (19%) compared with 2% (p<0.001), 6% (p = 0.013), and 4% (p = 0.034), respectively, in controls. Multiple pathogens were identified in 18 of the 80 LRTI patients (22.5%) and in two of the 49 controls (4%; p = 0.011). Atypical organisms were rarely identified. Cases with bacterial aetiology were clinically indistinguishable from those with viral aetiology. CONCLUSION: Patients presenting to GPs with acute adult LRTI predominantly have a viral illness which is most commonly caused by rhinoviruses and influenza viruses

Contribution of α2\alpha^2-terms to the total interaction cross sections of relativistic elementary atoms with atoms of matter

It is shown that the corrections of $\alpha^2$ order to the total cross sections for interaction of elementary hydrogen-like atoms with target atoms, reported in the previously published paper [S.Mrowczynski, Phys.Rev. D36, 1520 (1987)], do not include some terms of the same order of magnitude. That results in a significant contribution of these corrections in particular cases. The full $\alpha^2$-corrections have been derived and it is shown that they are really small and could be omitted for most practical applications.Comment: 5 page