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

The sensitivity of the continental seasonal climate to initial conditions is estimated from an ensemble of decadal simulations of an atmospheric general circulation model with the same specifications of radiative forcings and monthly ocean boundary conditions, but with different initial states of atmosphere and land. As measures of the ''reproducibility'' of continental climate for different initial conditions, spatio-temporal correlations are computed across paired realizations of eleven model land-surface variables in which the seasonal cycle is either included or excluded--the former case being pertinent to climate simulation, and the latter to seasonal anomaly prediction. It is found that the land-surface variables which include the seasonal cycle are impacted only marginally by changes in initial conditions; moreover, their seasonal climatologies exhibit high spatial reproducibility. In contrast, the reproducibility of a seasonal land-surface anomaly is generally low, although it is substantially higher in the Tropics; its spatial reproducibility also markedly fluctuates in tandem with warm and cold phases of the El Nino/Southern Oscillation. However, the overall degree of reproducibility depends strongly on the particular land-surface anomaly considered. It is also shown that the predictability of a land-surface anomaly implied by its reproducibility statistics is consistent with what is inferred from more conventional predictability …

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.

Raman scattering activities and Raman-active frequencies are reported for the minimum energy structure of azafullerene C{sub 48}N{sub 12} at the B3LYP/6-31G* level of theory. Analysis of the vibrational spectrum shows that the most intense IR and Raman bands are those associated with C-C vibrations, and that strong IR and Raman C-N vibrations occur below 1400 cm{sup -1}. Together with the recently reported infrared, optical absorption and x-ray spectroscopies, a complete identification of this cluster should now be feasible.

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 authors present the results from an analysis of Hubble Space Telescope High Resolution Camera data for the Large Magellanic Cloud microlensing event MACHO-LMC-5. By determining the parallax and proper motion of this object they find that the lens is an M dwarf star at a distance of 578{sub -53}{sup +65}pc with a proper motion of 21.39 {+-} 0.04 mas/yr. Based on the kinematics and location of this star is it more likely to be part of the Galactic thick disk than thin disk population. They confirm that the microlensing event LMC-5 is a jerk-parallax microlensing event.

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 …

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 …

The current experimental lower bound on the Higgs mass significantly restricts the allowed parameter space in most realistic supersymmetric models, with the consequence that these models exhibit significant fine-tuning. We propose a solution to this `supersymmetric little hierarchy problem'. We consider scenarios where the stop masses are relatively heavy - in the 500 GeV to a TeV range. Radiative stability of the Higgs soft mass against quantum corrections from the top quark Yukawa coupling is achieved by imposing a global SU(3) symmetry on this interaction. This global symmetry is only approximate - it is not respected by the gauge interactions. A subgroup of the global symmetry is gauged by the familiar SU(2) of the Standard Model. The physical Higgs is significantly lighter than the other scalars because it is the pseudo-Goldstone boson associated with the breaking of this symmetry. Radiative corrections to the Higgs potential naturally lead to the right pattern of gauge and global symmetry breaking. We show that both the gauge and global symmetries can be embedded into a single SU(6) grand unifying group, thereby maintaining the prediction of gauge coupling unification. Among the firm predictions of this class of models are new states with the quantum numbers …

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.

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This paper discusses an implementation of an authenticated key-exchange method rendered on message primitives defined in the WS-Trust and WS-SecureConversation specifications. This IEEE-specified cryptographic method (AuthA) is proven-secure for password-based authentication and key exchange, while the WS-Trust and WS-Secure Conversation are emerging Web Services Security specifications that extend the WS-Security specification. A prototype of the presented protocol is integrated in the WSRF-compliant Globus Toolkit V4. Further hardening of the implementation is expected to result in a version that will be shipped with future Globus Toolkit releases. This could help to address the current unavailability of decent shared-secret-based authentication options in the Web Services and Grid world. Future work will be to integrate One-Time-Password (OTP) features in the authentication protocol.

This paper reviews some of the most recent results from the CDF and D0 experiments on the searches for Standard Model and Non-Standard Model Higgs bosons, and other new phenomena at the Tevatron. Both experiments examine data from proton anti-proton collision at {radical}s = 1.96 TeV, of integrated luminosity {approx} 200 pb{sup -1} (per experiment), to search for Higgs predicted in the Standard Model and beyond Standard Model, supersymmetric particles in the Gauge Mediated Symmetry Breaking scenario, leptoquarks, and excited electrons. No signal was observed, and limits on the signatures and models are derived.

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 …

An injection scheme for a laser wakefield accelerator that employs a counter propagating laser (colliding with the drive laser pulse, used to generate a plasma wake) is discussed. The threshold laser intensity for electron injection into the wakefield was analyzed using a heuristic model based on phase-space island overlap. Analysis shows that the injection can be performed using modest counter propagating laser intensity a{sub 1} < 0.5 for a drive laser intensity of a{sub 0} = 1.0. Preliminary experiments were preformed using a drive beam and colliding beam. Charge enhancement by the colliding pulse was observed. Increasing the signal-to-noise ratio by means of a preformed plasma channel is discussed.

The Fermilab Tevatron Collider is currently the most copious source of b-hadrons, thanks to the large b{bar b} production cross-section in 1.96 TeV p{bar p} collisions. Recent detector upgrades allow for a wide range of CP violation and flavor-mixing measurements that are fully competitive (direct asymmetries in self-tagging modes) or complementary (asymmetries of B{sub s} and b-baryons decays) with B-factories. In this paper we review some recent CP violation results from the D0 and CDF II Collaborations and we discuss the prospects for future measurements.

It is shown that empirical relations between the charged lepton spectra and the quark spectra together with a bimaximal or near bimaximal neutrino mixing matrix necessarily imply that there is a contribution to |U{sub e3}| given by {theta}{sub C}/ 3{radical}2 {approx} {radical}(m{sub e}/2m{sub {mu}}) {approx} 0.052, where {theta}{sub C}is the Cabibbo angle. This prediction could be tested in the near future reactor experiments. The charged lepton mixing also generates a less robust prediction for the angle {theta}{sub 23} and a small contribution to the phase {delta}.

Existing DOE Ground Test Facilities have not been used to support nuclear propulsion testing since the Rover/NERVA programs of the 1960's. Unlike the Rover/NERVA programs, DOE Ground Test facilities for space exploration enabling nuclear technologies can no longer be vented to the open atmosphere. The optimal selection of DOE facilities and accompanying modifications for confinement and treatment of exhaust gases will permit the safe testing of NASA Nuclear Propulsion and Power devices involving variable size and source nuclear engines for NASA Jupiter Icy Moon Orbiter (JIMO) and Commercial Space Exploration Missions with minimal cost, schedule and environmental impact. NASA site selection criteria and testing requirements are presented.

Research has shown that Active Pixel CMOS sensors can detect charged particles. We have been studying whether this process can be used in a collider environment. In particular, we studied the effect of radiation with 55 MeV protons. These results show that a fluence of about 2 x 10{sup 12} protons/cm{sup 2} reduces the signal by a factor of two while the noise increases by 25%. A measurement 6 months after exposure shows that the silicon lattice naturally repairs itself. Heating the silicon to 100 C reduced the shot noise and increased the collected charge. CMOS sensors have a reduced signal to noise ratio per pixel because charge diffuses to neighboring pixels. We have constructed a photogate to see if this structure can collect more charge per pixel. Results show that a photogate does collect charge in fewer pixels, but it takes about 15 ms to collect all of the electrons produced by a pulse of light.

In support of the accelerated cleanup challenge, personnel at the Savannah River Site have been working diligently to identify and acquire cost-effective waste containers that can be used to package a voluminous amount of low level radioactive waste that needs to be disposed. In so doing, personnel have transformed their paradigm in packaging low level radioactive waste in traditional 45-cubic-foot and 90-cubic-foot containers and utilizing refurbished intermodal containers instead. The transition has increased efficiencies in the processing, packaging, transportation, storage, and disposal of low level radioactive waste, while providing decreased procurement costs. Since large items do not have to be size-reduced to fit into the large containers, additional cost savings are being realized by minimizing void space, labor, time, equipment, and risks if size reduction techniques were performed. Cost savings for fiscal year 2003 exceeded one million dollars. Additional savings are estimated to be between 3 million dollars and 4 million dollars through fiscal year 2006.

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.

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 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.

When nonlinear effects on the gluon evolution are included with constraints from HERA, the gluon distribution in the free proton is enhanced at low momentum fractions, x {approx}< 0.01, and low scales, Q{sup 2} {approx}< 10 GeV{sup 2}, relative to standard, DGLAP-evolved, gluon distributions. Consequently, such gluon distributions can enhance charm production in pp collisions at center of mass energy 14 TeV by up to a factor of five at midrapidity, y {approx} 0, and transverse momentum p{sub T} {yields} 0 in the most optimistic case. We show that most of this enhancement survives hadronization into D mesons. Assuming the same enhancement at leading and next-to-leading order, we show that the D enhancement may be measured by D{sup 0} reconstruction in the K{sup -}{pi}{sup +} decay channel with the ALICE detector.