Extracting and validating force fields for disordered polymeric materials from neutron scattering data

We present a new approach that allows the determination and refinement of force field parameters for the description of disordered macromolecular systems from experimental neutron diffraction data obtained over a large Q range. The procedure is based on tight coupling between experimentally derived structure factors and computer modelling. By separating the potential into terms representing respectively bond stretching, angle bending and torsional rotation and by treating each of them separately, the various potential parameters are extracted directly from experiment. The procedure is illustrated on molten polytetrafluoroethylene.

Extracting force fields for disordered polymeric materials from neutron scattering data

We present a new approach that allows the determination of force-field parameters for the description of disordered macromolecular systems from experimental neutron diffraction data obtained over a large Q range. The procedure is based on a tight coupling between experimentally derived structure factors and computer modelling. We separate the molecular potential into non-interacting terms representing respectively bond stretching, angle bending and torsional rotation. The parameters for each of the potentials are extracted directly from experimental data through comparison of the experimental structure factor and those derived from atomistic level molecular models. The viability of these force fields is assessed by comparison of predicted large-scale features such as the characteristic ratio. The procedure is illustrated on molten poly(ethylene) and poly(tetrafluoroethylene).

Not all sigmodontine rodents in the sugarcane fields in costal Veracruz, Mexico, are pests

Rats and mice have traditionally been considered one of the most important pests of sugarcane. However, "control" campaigns are rarely specific to the target species, and can have an effect on local wildlife, in particular non-pest rodent species. The objective of this study was to distinguish between rodent species that are pests and those that are not, and to identify patterns of food utilization by the rodents in the sugarcane crop complex. Within the crop complex, subsistence crops like maize, sorghum, rice, and bananas, which are grown alongside the sugarcane, are also subject to rodent damage. Six native rodent species were trapped in the Papaloapan River Basin of the State of Veracruz; the cotton rat (Sigmodon hispidus), the rice rat (Oryzomys couesi), the small rice rat (O. chapmani), the white footed mouse (Peromyscus leucopus), the golden mouse (Reithrodontomys sumichrasti), and the pigmy mouse (Baiomys musculus). In a stomach content analysis, the major food components for the cotton rat, the rice rat and the small rice rat were sugarcane (4.9 to 30.1 %), seed (2.7 to 22.9%), and vegetation (0.9 to 29.8%); while for the golden mouse and the pigmy mouse the stomach content was almost exclusively seed (98 to 100%). The authors consider the first three species to be pests of the sugarcane crop complex, while the last two species are not.

Bayesian parameter estimation for latent Markov random fields and social networks

Undirected graphical models are widely used in statistics, physics and machine vision. However Bayesian parameter estimation for undirected models is extremely challenging, since evaluation of the posterior typically involves the calculation of an intractable normalising constant. This problem has received much attention, but very little of this has focussed on the important practical case where the data consists of noisy or incomplete observations of the underlying hidden structure. This paper specifically addresses this problem, comparing two alternative methodologies. In the first of these approaches particle Markov chain Monte Carlo (Andrieu et al., 2010) is used to efficiently explore the parameter space, combined with the exchange algorithm (Murray et al., 2006) for avoiding the calculation of the intractable normalising constant (a proof showing that this combination targets the correct distribution in found in a supplementary appendix online). This approach is compared with approximate Bayesian computation (Pritchard et al., 1999). Applications to estimating the parameters of Ising models and exponential random graphs from noisy data are presented. Each algorithm used in the paper targets an approximation to the true posterior due to the use of MCMC to simulate from the latent graphical model, in lieu of being able to do this exactly in general. The supplementary appendix also describes the nature of the resulting approximation.

Conflict resolution in overlapping information fields for context-based activity design

Norms are a set of rules that govern the behaviour of human agent, and how human agent behaves in response to the given certain conditions. This paper investigates the overlapping of information fields (set of shared norms) in the Context State Transition Model, and how these overlapping fields may affect the choices and actions of human agent. This paper also includes discussion on the implementation of new conflict resolution strategies based on the situation specification. The reasoning about conflicting norms in multiple information fields is discussed in detail.)

Direct evidence for attention-dependent influences of the frontal eye-fields on feature-responsive visual cortex

Voluntary selective attention can prioritize different features in a visual scene. The frontal eye-fields (FEF) are one potential source of such feature-specific top-down signals, but causal evidence for influences on visual cortex (as was shown for "spatial" attention) has remained elusive. Here, we show that transcranial magnetic stimulation (TMS) applied to right FEF increased the blood oxygen level-dependent (BOLD) signals in visual areas processing "target feature" but not in "distracter feature"-processing regions. TMS-induced BOLD signals increase in motion-responsive visual cortex (MT+) when motion was attended in a display with moving dots superimposed on face stimuli, but in face-responsive fusiform area (FFA) when faces were attended to. These TMS effects on BOLD signal in both regions were negatively related to performance (on the motion task), supporting the behavioral relevance of this pathway. Our findings provide new causal evidence for the human FEF in the control of nonspatial "feature"-based attention, mediated by dynamic influences on feature-specific visual cortex that vary with the currently attended property.

An improved sum-product estimate for general finite fields

An improved sum-product estimate for subsets of a finite field whose order is not prime is provided. It is shown, under certain conditions, that max{∣∣∣A+A∣∣∣,∣∣∣A⋅A∣∣∣}≫∣∣A∣∣12/11(log2∣∣A∣∣)5/11. This new estimate matches, up to a logarithmic factor, the current best known bound obtained over prime fields by Rudnev

Superhumps, magnetic fields and the mass ratio in AM Canum Venaticorum

We show that the observed K velocities and periodicities of AM CVn can be reconciled given a mass ratio q~0.22 and a secondary star with a modest magnetic field of surface strength B~1 T. We see that the new mass ratio implies that the secondary is most likely semidegenerate. The effect of the field on the accretion disc structure is examined. The theory of precessing discs and resonant orbits is generalized to encompass higher order resonances than 3:2 and shown to retain consistency with the new mass ratio.

Effects of non-uniform crosswind fields on scintillometry measurements

The effects of a non-uniform wind field along the path of a scintillometer are investigated. Theoretical spectra are calculated for a range of scenarios where the crosswind varies in space or time and compared to the ‘ideal’ spectrum based on a constant uniform crosswind. It is verified that the refractive-index structure parameter relation with the scintillometer signal remains valid and invariant for both spatially and temporally-varying crosswinds. However, the spectral shape may change significantly preventing accurate estimation of the crosswind speed from the peak of the frequency spectrum and retrieval of the structure parameter from the plateau of the power spectrum. On comparison with experimental data, non-uniform crosswind conditions could be responsible for previously unexplained features sometimes seen in observed spectra. By accounting for the distribution of crosswind, theoretical spectra can be generated that closely replicate the observations, leading to a better understanding of the measurements. Spatial variability of wind speeds should be expected for paths other than those that are parallel to the surface and over flat, homogenous areas, whilst fluctuations in time are important for all sites.