Article on ab initio transport properties of nanostructures from maximally localized Wannier functions.

Shaped like a mailbox on wheels, it's been called a bioterrorism ''smoke detector.'' It can be found in transportation hubs such as airports and subways, and it may be coming to a location near you. Formally known as the Autonomous Pathogen Detection System, or APDS, this latest tool in the war on bioterrorism was developed at Lawrence Livermore National Laboratory to continuously sniff the air for airborne pathogens and toxins such as anthrax or plague. The APDS is the modern day equivalent of the canaries miners took underground with them to test for deadly carbon dioxide gas. But this canary can test for numerous bacteria, viruses, and toxins simultaneously, report results every hour, and confirm positive samples and guard against false positive results by using two different tests. The fully automated system collects and prepares air samples around the clock, does the analysis, and interprets the results. It requires no servicing or human intervention for an entire week. Unlike its feathered counterpart, when an APDS unit encounters something deadly in the air, that's when it begins singing, quietly. The APDS unit transmits a silent alert and sends detailed data to public health authorities, who can order evacuation and begin treatment …

We use data from a unique 40-year record of 150 urban and rural stations in the ''Black Smoke and SO2 Network'' in Great Britain to infer information about sources of atmospheric black carbon (BC). The data show a rapid decline of ambient atmospheric BC between 1962 and the early 1990s that exceeds the decline in official estimates of BC emissions based only on amount of fuel use and mostly fixed emission factors. This provides empirical confirmation of the existence and large impact of a time-dependent ''technology factor'' that must multiply the rate of fossil fuel use. Current ambient BC amounts in Great Britain comparable to those in western and central Europe, with diesel engines being the principal present source. From comparison of BC and SO2 data we infer that current BC emission inventories understate true emissions in the U.K. by about a factor of two. The results imply that there is the potential for improved technology to achieve large reduction of global ambient BC. There is a need for comparable monitoring of BC in other countries.

The density-driven crossover of electron-hole pairs frominsulating to conducting states is observed via the internal 1s-2pexciton resonance. Decreasing interparticle distance induces strongshifts and broadening, and ultimately the disappearance of the excitonicresonance.

The new heavy ion synchrotron facility proposed by GSI will have two superconducting magnet rings in the same tunnel, with rigidities of 300 T-m and 100 T-m. Fast ramp times are needed, which can cause significant problems for the magnets, particularly in the areas of ac loss and magnetic field distortion. The development of the low loss Rutherford cable that can be used is described, together with a novel insulation scheme designed to promote efficient cooling. Measurements of contact resistance in the cable are presented and the results of these measurements are used to predict the ac losses, in the magnets during fast ramp operation. For the high energy ring, a lm model dipole magnet was built, based on the RHIC dipole design. This magnet was tested under boiling liquid helium in a vertical cryostat. The quench current showed very little dependence on ramp rate. The ac losses, measured by an electrical method, were fitted to straight line plots of loss/cycle versus ramp rate, thereby separating the eddy current and hysteresis components. These results were compared with calculated values, using parameters which had previously been measured on short samples of cable. Reasonably good agreement between theory and experiment was found, …

The observation and modeling of coherent transition radiation from femtosecond laser accelerated electron bunches is discussed. The coherent transition radiation, scaling quadratically with bunch charge, is generated as the electrons transit the plasma-vacuum boundary. Due to the limited transverse radius of the plasma boundary, diffraction effects will strongly modify the angular distribution and the total energy radiated is reduced compared to an infinite transverse boundary. The multi-nC electron bunches, concentrated in a length of a few plasma periods (several tens of microns), experience partial charge neutralization while propagating inside the plasma towards the boundary. This reduces the space-charge blowout of the beam, allowing for coherent radiation at relatively high frequencies (several THz). The charge distribution of the electron bunch at the plasma-vacuum boundary can be derived from Fourier analysis of the coherent part of the transition radiation spectrum. A Michelson interferometer was used to measure the coherent spectrum, and electron bunches with duration on the order of 50 fs (rms) were observed.

Highly saline and caustic tank waste solutions containing radionuclides and toxic metals have leaked into sediments at U. S. Department of Energy (DOE) facilities such as the Hanford Site (Washington State). Colloid transport is frequently invoked to explain migration of radionuclides and metals in the subsurface. To understand colloid formation during interactions between highly reactive fluids and sediments and its impact on contaminant transport, we simulated tank waste solution (TWS) leakage processes in laboratory columns at ambient and elevated (70 C) temperatures. We found that maximum formation of mobile colloids occurred at the plume fronts (hundreds to thousands times higher than within the plume bodies or during later leaching). Concentrations of suspended solids were as high as 3 mass%, and their particle-sizes ranged from tens of nm to a few {micro}m. Colloid chemical composition and mineralogy depended on temperature. During infiltration of the leaked high Na{sup +} waste solution, rapid and completed Na{sup +} replacement of exchangeable Ca{sup 2+} and Mg{sup 2+} from the sediment caused accumulation of these divalent cations at the moving plume front. Precipitation of supersaturated Ca{sup 2+}/Mg{sup 2+}-bearing minerals caused dramatic pH reduction at the plume front. In turn, the reduced pH caused precipitation of other …

The Neutralized Transport Experiment (NTX) at Lawrence Berkeley National Laboratory has been designed to study the final focus and neutralization of high perveance ion beams for applications in heavy ion fusion (HIF) and high energy density physics (HEDP) experiments. Pre-formed plasmas in the last meter before the target of the scaled experiment provide a source of electrons which neutralize the ion current and prevent the space-charge induced spreading of the beam spot. NTX physics issues are discussed and experimental data is analyzed and compared with 3D particle-in-cell simulations. Along with detailed target images, 4D phase-space data of the NTX at the entrance of the neutralization region has been acquired. This data is used to provide a more accurate beam distribution with which to initialize the simulation. Previous treatments have used various idealized beam distributions which lack the detailed features of the experimental ion beam images. Simulation results are compared with NTX experimental measurements for 250 keV K{sup +} ion beams with dimensionless perveance of 1-7 x 10{sup -4}. In both simulation and experiment, the deduced beam charge neutralization is close to the predicted maximum value.

We have conducted studies to fully characterize the mass spectral signature of individual Bacillus atrophaeus, previously known as Bacillus subtilis var niger or Bacillus globigii, spores obtained in matrix-free bioaerosol mass spectrometry (BAMS). Mass spectra of spores grown in unlabeled, {sup 13}C-labeled and {sup 15}N-labeled growth media are used to determine the number of carbon and nitrogen atoms associated with each mass peak. To determine the parent ion structure associated with fragment ions present in the spore spectra, the mass-to-charge (m/z) fragmentation pattern of several chemical standards was obtained. Our results agree with prior assignments of dipicolinic acid, amino acids and calcium complex ions made in the spore mass spectra. Identity of several previously unidentified mass peaks, key to recognition of Bacillus spore by matrix-free BAMS, is revealed. Specifically, a set of fragment peaks in the negative polarity is shown to be consistent with the fragmentation pattern of purine nucleobase containing compounds. The identity of m/z=+74, a marker peak that helps discriminate Bacillus atrophaeus from Bacillus thuringiensis spores grown in rich medium, is surprisingly a non-description, viz. [N{sub 1}C{sub 4}H{sub 12}]{sup +}. A probable precursor molecule for the [N{sub 1}C{sub 4}H{sub 12}]{sup +} ion observed in spore spectra is trimethyl …

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Human analysts are often unable to meet time constraints on analysis and interpretation of large volumes of remotely sensed imagery. To address this problem, the Image Content Engine (ICE) system currently under development is organized into an off-line component for automated extraction of image features followed by user-interactive components for content detection and content-based query processing. The extracted features are vectors that represent attributes of three entities, namely image tiles, image regions and shapes, or suspected matches to models of objects. ICE allows users to interactively specify decision thresholds so that content (consisting of entities whose features satisfy decision criteria) can be detected. ICE presents detected content to users as a prioritized series of thumbnail images. Users can either accept the detection results or specify a new set of decision thresholds. Once accepted, ICE stores the detected content in database tables and semantic graphs. Users can interactively query the tables and graphs for locations at which prescribed relationships between detected content exist. New queries can be submitted repeatedly until a satisfactory series of prioritized thumbnail image cues is produced. Examples are provided to demonstrate how ICE can be used to assist users in quickly finding prescribed collections of entities (both …

With the advent of nanotechnology, predictive simulations of nanoscale systems have become in great demand. In some cases nanoscale systems can be simulated directly at the level of atoms. The atomistic techniques used range from models based on a quantum mechanical treatment of the electronic bonds to those based on more empirical descriptions of the interatomic forces. In many cases, however, even nanoscale systems are too big for a purely atomistic approach, typically because the nanoscale device is coupled to its surroundings, and it is necessary to simulate the entire system comprising billions of atoms. A well-known example is the growth of nanoscale epitaxial quantum dots in which the size, shape and location of the dot is affected by the elastic strain developed in a large volume of the substrate as well as the local atomic bonding. The natural solution is to model the surroundings with a more coarse-grained description, suitable for the intrinsically longer length scale. The challenge then is to develop the computational methodology suitable for this kind of concurrent multiscale modeling, one in which the simulated length scale can be changed smoothly and seamlessly from one region of the simulation to another while maintaining the fidelity of …

Alloy 22 (N06022) is highly resistant to crevice corrosion in pure chloride (Cl{sup -}) solutions. Little research has been conducted to explore the resistance of this alloy to other halides such as fluoride (F{sup -}) and bromide (Br{sup -}). Even less information is available exploring the behavior of localized corrosion for Alloy 22 in mixtures of the halide ions. Standard electrochemical tests such as polarization resistance and cyclic potentiodynamic polarization (CPP), were conducted to explore the resistance to corrosion of Alloy 22 in deaerated aqueous solutions of 1 M NaCl, 1 M NaF and 0.5 M NaCl + 0.5 M NaF solutions at 60 C and 90 C. Results show that the general corrosion rate was the lowest in the mixed halide solution and the highest in the pure chloride solution. Alloy 22 was not susceptible to localized corrosion in the pure fluoride solution. In 1 M NaCl solution, Alloy 22 was susceptible to crevice corrosion at 90 C. In the mixed halide solution Alloy 22 was susceptible to crevice corrosion both at 60 C and 90 C.

A very long base line super neutrino beam facility is need to determine the neutrino mixing amplitudes and phase accurately, as well as the CP violation parameters. This is possible due to the long distance and wideband nature of the neutrino beam for the observation of several oscillations from one species of the neutrino to the other. BNL plans to upgrade the AGS proton beam from the current 0.14 MW to higher than 1.0 MW and beyond for such a neutrino facility which consists of three major subsystems. First is a 1.2 GeV superconducting linac to replace the booster as injector for the AGS, second is the performance upgrade for the AGS itself for the higher intensity and repetition rate, and finally is target and horn system for the neutrino production. The major contribution for the higher power is from the increase of the repetition rate of the AGS form 0.3 Hz to 2.5 Hz, with moderate increase from the intensity. The design consideration to achieve high intensity and low losses for the linac and the AGS will be reviewed. The target horn design for high power operation and easy maintenance will also be presented.

An imaging algorithm is presented based on the standard assumption that the total scattered field can be separated into an elastic component with monopole like dependence and an inertial component with a dipole like dependence. The resulting inversion generates two separate image maps corresponding to the monopole and dipole terms of the forward model. The complexity of imaging flaws and defects in layered elastic media is further compounded by the existence of high contrast gradients in either sound speed and/or density from layer to layer. To compensate for these gradients, we have incorporated Fermat's method of least time into our forward model to determine the appropriate delays between individual source-receiver pairs. Preliminary numerical and experimental results are in good agreement with each other.

X-ray microscopy using magnetic linear dichroism of a zero-field-grown, multi-domain Co/LaFeO{sub 3} ferromagnet/antiferromagnet sample shows a local exchange bias of random direction and magnitude. A statistical analysis of the local bias of individual, micron-size magnetic domains demonstrates an increasing bias field with decreasing domain size as expected for a random distribution of pinned, uncompensated spins, which are believed to mediate the interface coupling. A linear dependence with the inverse domain diameter is found.

The performance of parallel Monte Carlo transport calculations which use both spatial and particle parallelism is increased by dynamically assigning processors to the most worked domains. Since the particle work load varies over the course of the simulation, this algorithm determines each cycle if dynamic load balancing would speed up the calculation. If load balancing is required, a small number of particle communications are initiated in order to achieve load balance. This method has decreased the parallel run time by more than a factor of three for certain criticality calculations.

Skin detection is an important preliminary process in human motion analysis. It is commonly performed in three steps: transforming the pixel color to a non-RGB colorspace, dropping the illumination component of skin color, and classifying by modeling the skin color distribution. In this paper, we evaluate the effect of these three steps on the skin detection performance. The importance of this study is a new comprehensive colorspace and color modeling testing methodology that would allow for making the best choices for skin detection. Combinations of nine colorspaces, the presence of the absence of the illuminance component, and the two color modeling approaches are compared. The performance is measured by using a receiver operating characteristic (ROC) curve on a large dataset of 805 images with manual ground truth. The results reveal that (1) the absence of the illuminance component decreases performance, (2) skin color modeling has a greater impact than colorspace transformation, and (3) colorspace transformations can improve performance in certain instances. We found that the best performance was obtained by transforming the pixel color to the SCT, HSI, or CIELAB colorspaces, keeping the illuminance component, and modeling the color with the histogram approach.

The use of reduced order models to describe a dynamical system is pervasive in science and engineering. Often these models are used without an estimate of their error or range of validity. In this paper we consider dynamical systems and reduced models built using proper orthogonal decomposition. We show how to compute estimates and bounds for these errors, by a combination of small sample statistical condition estimation and error estimation using the adjoint method. Most importantly, the proposed approach allows the assessment of regions of validity for reduced models, i.e., ranges of perturbations in the original system over which the reduced model is still appropriate. Numerical examples validate our approach: the error norm estimates approximate well the forward error while the derived bounds are within an order of magnitude.

The Evaluated Gamma-ray Activation File (EGAF), a new database of prompt and delayed neutron capture g-ray cross sections, has been prepared as part of an International Atomic Energy Agency (IAEA) Coordinated Research Project to develop a ''Database of Prompt Gamma-rays from Slow Neutron Capture for Elemental Analysis.'' Recent elemental g-ray cross-section measurements performed with the guided neutron beam at the Budapest Reactor have been combined with data from the literature to produce the EGAF database. EGAF contains thermal cross sections for {approx} 35,000 prompt and delayed g-rays from 262 isotopes. New precise total thermal radiative cross sections have been derived for many isotopes from the primary and secondary gamma-ray cross sections and additional level scheme data. An IAEA TECDOC describing the EGAF evaluation and tabulating the most prominent g-rays will be published in 2004. The TECDOC will include a CD-ROM containing the EGAF database in both ENSDF and tabular formats with an interactive viewer for searching and displaying the data. The Isotopes Project, Lawrence Berkeley National Laboratory continues to maintain and update the EGAF file. These data are available on the Internet from both the IAEA and Isotopes Project websites.

The technique of accelerator mass spectrometry (AMS) was validated successfully and utilized to study the pharmacokinetics and disposition in dogs of a preclinical drug candidate (Compound A), after oral and intravenous administration. The primary objective of this study was to examine whether Compound A displayed linear kinetics across sub-pharmacological (microdose) and pharmacological dose ranges in an animal model, prior to initiation of a human microdose study. The AMS-derived disposition properties of Compound A were comparable to data obtained via conventional techniques such as LC-MS/MS and liquid scintillation counting analyses. Thus, Compound A displayed multiphasic kinetics and possessed low plasma clearance (4.4 mL/min/kg), a long terminal elimination half-life (19.4 hr) and high oral bioavailability (82%). Currently there are no published comparisons of the kinetics of a pharmaceutical compound at pharmacological versus sub-pharmacological doses employing microdosing strategies. The present study thus provides the first description of the pharmacokinetics of a drug candidate assessed under these two dosing regimens. The data demonstrated that the pharmacokinetic properties of Compound A were similar following dosing at 0.02 mg/kg as at 1 mg/kg, indicating that in the case of Compound A, the kinetics of absorption, distribution and elimination in the dog appear to be linear across …

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Although there are five effective shear moduli for any layered VTI medium, one and only one effective shear modulus of the layered system (namely the uniaxial shear) contains all the dependence of pore fluids on the elastic or poroelastic constants that can be observed in vertically polarized shear waves. Pore fluids can increase the magnitude the shear energy stored in this modulus by an amount that ranges from the smallest to the largest effective shear moduli of the VTI system. But, since there are five shear moduli in play, the overall increase in shear energy due to fluids is reduced by a factor of about 5 in general. We can therefore give definite bounds on the maximum increase of overall shear modulus, being about 20% of the allowed range as liquid is fully substituted for gas. An attendant increase of density (depending on porosity and fluid density) by approximately 5 to 10% decreases the shear wave speed and, thereby, partially offsets the effect of this shear modulus increase. The final result is an increase of shear wave speed on the order of 5 to 10%. This increase is shown to be possible under most favorable circumstances - i.e. when the …

A group of heterocyclic amines that are mutagens and rodent carcinogens form when meat is cooked to medium and well-done states. The precursors of these compounds are natural meat components: creatinine, amino acids and sugars. Defined model systems of dry-heated precursors mimic the amounts and proportions of heterocyclic amines found in meat. Results from model systems and cooking experiments suggest ways to reduce their formation and, thus, to reduce human intake. Human cancer epidemiology studies related to consumption of well-done meat products are listed and compared.