Article discussing the synergy between qualitative theory, quantitative calculations, and direct experiments in understanding, calculating, and measuring the energy differences between the lowest singlet and triplet states of organic diradicals.

Article accompanying a poster presentation for the 2011 Computational Neuroscience Annual Meeting. This article discusses the quantification of emotional bias by an emotional-gain model.

Article accompanying a poster presentation for the 2011 Computational Neuroscience Meeting. This article discusses the quantification of fairness bias by a fairness-equity model.

Article accompanying a poster presentation for the 2011 Computational Neuroscience Annual Meeting. This article discusses gender difference of emotional bias in sharing love.

Article accompanying a poster presentation for the 2011 Computational Neuroscience Annual Meeting. This article discusses research on contributing factors in the judgement of fairness by monetary value.

This article discusses partition coefficients of organic compounds in four new tetraalkylammonium bis(trifluoromethylsulfonyl)imide ionic liquids using inverse gas chromatography.

Soils are immensely diverse microbial habitats with thousands of co-existing bacterial, archaeal, and fungal species. Across broad spatial scales, factors such as pH and soil moisture appear to determine the diversity and structure of soil bacterial communities. Within any one site however, bacterial taxon diversity is high and factors maintaining this diversity are poorly resolved. Candidate factors include organic substrate availability and chemical recalcitrance, and given that they appear to structure bacterial communities at the phylum level, we examine whether these factors might structure bacterial communities at finer levels of taxonomic resolution. Analyzing 16S rRNA gene composition of nucleotide analog-labeled DNA by PhyloChip microarrays, we compare relative growth rates on organic substrates of increasing chemical recalcitrance of >2,200 bacterial taxa across 43 divisions/phyla. Taxa that increase in relative abundance with labile organic substrates (i.e., glycine, sucrose) are numerous (>500), phylogenetically clustered, and occur predominantly in two phyla (Proteobacteria and Actinobacteria) including orders Actinomycetales, Enterobacteriales, Burkholderiales, Rhodocyclales, Alteromonadales, and Pseudomonadales. Taxa increasing in relative abundance with more chemically recalcitrant substrates (i.e., cellulose, lignin, or tannin-protein) are fewer (168) but more phylogenetically dispersed, occurring across eight phyla and including Clostridiales, Sphingomonadalaes, Desulfovibrionales. Just over 6% of detected taxa, including many Burkholderiales increase …

Passive and active detection of gamma rays from shielded radioactive materials, including special nuclear materials, is an important task for any radiological emergency response organization. This article reports on the current trends and status of gamma radiation detection objectives and measurement techniques as applied to nonproliferation and radiological emergencies.

Modern scientific datasets present numerous data management and analysis challenges. State-of-the-art index and query technologies are critical for facilitating interactive exploration of large datasets, but numerous challenges remain in terms of designing a system for process- ing general scientific datasets. The system needs to be able to run on distributed multi-core platforms, efficiently utilize underlying I/O infrastructure, and scale to massive datasets. We present FastQuery, a novel software framework that address these challenges. FastQuery utilizes a state-of-the-art index and query technology (FastBit) and is designed to process mas- sive datasets on modern supercomputing platforms. We apply FastQuery to processing of a massive 50TB dataset generated by a large scale accelerator modeling code. We demonstrate the scalability of the tool to 11,520 cores. Motivated by the scientific need to search for inter- esting particles in this dataset, we use our framework to reduce search time from hours to tens of seconds.

Several high-performing resists identified in the past two years have been exposed at the 0.3-numerical-aperture (NA) SEMATECH Berkeley Microfield Exposure Tool (BMET) with an engineered dipole illumination optimized for 18-nm half pitch. Five chemically amplified platforms were found to support 20-nm dense patterning at a film thickness of approximately 45 nm. At 19-nm half pitch, however, scattered bridging kept all of these resists from cleanly resolving larger areas of dense features. At 18-nm half pitch, none of the resists were are able to cleanly resolve a single line within a bulk pattern. With this same illumination a directly imageable metal oxide hardmask showed excellent performance from 22-nm half pitch to 17-nm half pitch, and good performance at 16-nm half pitch, closely following the predicted aerial image contrast. This indicates that observed limitations of the chemically amplified resists are indeed coming from the resist and not from a shortcoming of the exposure tool. The imageable hardmask was also exposed using a Pseudo Phase-Shift-Mask technique and achieved clean printing of 15-nm half pitch lines and modulation all the way down to the theoretical 12.5-nm resolution limit of the 0.3-NA SEMATECH BMET.

Cathodic vacuum arc plasmas are known to contain multiply charged ions. 20 years after “Pressure Ionization: its role in metal vapour vacuum arc plasmas and ion sources” appeared in vol. 1 of Plasma Sources Science and Technology, it is a great opportunity to re-visit the issue of pressure ionization, a non-ideal plasma effect, and put it in perspective to the many other factors that influence observable charge state distributions, such as the role of the cathode material, the path in the density-temperature phase diagram, the “noise” in vacuum arc plasma as described by a fractal model approach, the effects of external magnetic fields and charge exchange collisions with neutrals. A much more complex image of the vacuum arc plasma emerges putting decades of experimentation and modeling in perspective.

We report extensive measurements on a new compound (Yb{sub 0.24}Sn{sub 0.76})Ru that crystallizes in the cubic CsCl structure. Valence band photoemission and L{sub 3} x-ray absorption show no divalent component in the 4f configuration of Yb. Inelastic neutron scattering (INS) indicates that the eight-fold degenerate J-multiplet of Yb{sup 3+} is split by the crystalline electric field (CEF) into a Γ{sub 7} doublet ground state and a Γ{sub 8} quartet at an excitation energy 20 meV. The magnetic susceptibility can be fit very well by this CEF scheme under the assumption that a Γ{sub 6} excited state resides at 32 meV; however, the Γ{sub 8}/Γ{sub 6} transition expected at 12 meV was not observed in the INS. The resistivity follows a Bloch-Grüneisen law shunted by a parallel resistor, as is typical of systems subject to phonon scattering with no apparent magnetic scattering. All of these properties can be understood as representing simple local moment behavior of the trivalent Yb ion. At 1 K, there is a peak in specific heat that is too broad to represent a magnetic phase transition, consistent with absence of magnetic reflections in neutron diffraction. On the other hand, this peak also is too narrow to represent …

Emerging standards such as OpenADR enable Demand Response (DR) Resources to interact directly with Utilities and Independent System Operators to allow their facility automation equipment to respond to a variety of DR signals ranging from day ahead to real time ancillary services. In addition, there are Aggregators in today’s markets who are capable of bringing together collections of aggregated DR assets and selling them to the grid as a single resource. However, in most cases these aggregated resources are not automated and when they are, they typically use proprietary technologies. There is a need for a framework for dealing with aggregated resources that supports the following requirements: • Allows demand-side resources to participate in multiple DR markets ranging from wholesale ancillary services to retail tariffs without being completely committed to a single entity like an Aggregator; • Allow aggregated groups of demand-side resources to be formed in an ad hoc fashion to address specific grid-side issues and support the optimization of the collective response of an aggregated group along a number of different dimensions. This is important in order to taylor the aggregated performance envelope to the needs to of the grid; • Allow aggregated groups to be formed in …

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Pulsed-laser melting (PLM) is commonly used to achieve a fast quench rate in both thin films and nanoparticles. A model for the size evolution during PLM of nanoparticles confined in a transparent matrix, such as those created by ion-beam synthesis, is presented. A self-consistent mean-field rate equations approach that has been used successfully to model ion beam synthesis of germanium nanoparticles in silica is extended to include the PLM process. The PLM model includes classical optical absorption, multiscale heat transport by both analytical and finite difference methods, and melting kinetics for confined nanoparticles. The treatment of nucleation and coarsening behavior developed for the ion beam synthesis model is modified to allow for a non-uniform temperature gradient and for interacting liquid and solid particles with different properties. The model allows prediction of the particle size distribution after PLM under various laser fluences, starting from any particle size distribution including as-implanted or annealed simulated samples. A route for narrowing the size distribution of embedded nanoparticles is suggested, with simulated distribution widths as low as 15% of the average size.

Technical nuclear forensics (TNF) refers to the collection, analysis and evaluation of pre- and post-detonation radiological or nuclear materials, devices, and/or debris. TNF is an integral component, complementing traditional forensics and investigative work, to help enable the attribution of discovered radiological or nuclear material. Research is needed to improve the capabilities of TNF. One research area of interest is determining the isotopic signatures of research reactors. Research reactors are a potential source of both radiological and nuclear material. Research reactors are often the least safeguarded type of reactor; they vary greatly in size, fuel type, enrichment, power, and burn-up. Many research reactors are fueled with highly-enriched uranium (HEU), up to {approx}93% {sup 235}U, which could potentially be used as weapons material. All of them have significant amounts of radiological material with which a radioactive dispersal device (RDD) could be built. Therefore, the ability to attribute if material originated from or was produced in a specific research reactor is an important tool in providing for the security of the United States. Currently there are approximately 237 operating research reactors worldwide, another 12 are in temporary shutdown and 224 research reactors are reported as shut down. Little is currently known about the …

We present the results of a search for extraterrestrial electron antineutrinos ({bar {nu}}{sub e}'s) in the energy range 8.3 MeV < E{sub {bar {nu}}}{sub e} < 30.8 MeV using the KamLAND detector. In an exposure of 4.53 kton-year, we identify 25 candidate events. All of the candidate events can be attributed to background, most importantly neutral current atmospheric neutrino interactions, setting an upper limit on the probability of {sup 8}B solar {nu}{sub e}'s converting into {bar {nu}}{sub e}'s at 5.3 x 10{sup -5} (90% C.L.). The present data also allows us to set more stringent limits on the diffuse supernova neutrino flux and on the annihilation rates for light dark matter particles.

The LOCO algorithm has been used by many accelerators around the world. Although the uses for LOCO vary, the most common use has been to find calibration errors and correct the optics functions. The light source community in particular has made extensive use of the LOCO algorithms to tightly control the beta function and coupling. Maintaining high quality beam parameters requires constant attention so a relatively large effort was put into software development for the LOCO application. The LOCO code was originally written in FORTRAN. This code worked fine but it was somewhat awkward to use. For instance, the FORTRAN code itself did not calculate the model response matrix. It required a separate modeling code such as MAD to calculate the model matrix then one manually loads the data into the LOCO code. As the number of people interested in LOCO grew, it required making it easier to use. The decision to port LOCO to Matlab was relatively easy. It's best to use a matrix programming language with good graphics capability; Matlab was also being used for high level machine control; and the accelerator modeling code AT, [5], was already developed for Matlab. Since LOCO requires collecting and processing a …

The detonation of a 10 Kiloton Improvised Nuclear Device (IND) is a serious scenario that the United States must be prepared to address. The likelihood of a single nuclear bomb exploding in a single city is greater today than at the height of the Cold War. Layered defenses against domestic nuclear terrorism indicate that our government continues to view the threat as credible. The risk of such an event is further evidenced by terrorists desire to acquire nuclear weapons. The act of nuclear terrorism, particularly an act directed against a large population center in the United States, will overwhelm the capabilities of many local and state governments to respond, and will seriously challenge existing federal response capabilities. A 10 Kiloton IND detonation would cause total infrastructure damage in a 3-mile radius and levels of radiation spanning out 3,000 square miles. In a densely populated urban area, the anticipated casualties would be in excess of several hundred thousand. Although there would be enormous loss of life, housing and infrastructure, an IND detonation is a recoverable event. We can reduce the risk of these high-consequence, nontraditional threats by enhancing our nuclear detection architecture and establishing well planned and rehearsed plans for coordinated …

The design of solid metal catalysts using theoretical methods has been a long-standing goal in heterogeneous catalysis. Recent developments in methodology and computer technology as well as the establishment of a descriptor-based approach for the analysis of reaction mechanisms and trends across the periodic table allow for the fast screening for new catalytic materials and have lead to first examples of computational discoveries of new materials. The underlying principles of the descriptor-based approach are the existence of relations between the surface electronic structure, adsorption energies and activation barriers that result in volcano-shaped activity plots as function of simple descriptors, such as atomic binding energies or the d-band center. Linear scaling relations have been established between the adsorption energies of hydrogen-containing molecules such as CH{sub x}, NH{sub x}, OH{sub x} and SH{sub x} and the C, N O and S adsorption energies on transition-metal surfaces. Transition-state energies have also been shown to scale linearly with adsorption energies in a similar fashion. Recently, a single transition state scaling relation has been identified for a large number of C-C, C-O, C-N, N-O, N-N, and O-O coupling reactions. The scaling relations provide a powerful tool for the investigation of reaction mechanisms and the prediction …

The design and evaluation of media based hydrogen storage systems requires the use of detailed numerical models and experimental studies, with significant amount of time and monetary investment. Thus a scoping tool, referred to as the Acceptability Envelope, was developed to screen preliminary candidate media and storage vessel designs, identifying the range of chemical, physical and geometrical parameters for the coupled media and storage vessel system that allow it to meet performance targets. The model which underpins the analysis allows simplifying the storage system, thus resulting in one input-one output scheme, by grouping of selected quantities. Two cases have been analyzed and results are presented here. In the first application the DOE technical targets (Year 2010, Year 2015 and Ultimate) are used to determine the range of parameters required for the metal hydride media and storage vessel. In the second case the most promising metal hydrides available are compared, highlighting the potential of storage systems, utilizing them, to achieve 40% of the 2010 DOE technical target. Results show that systems based on Li-Mg media have the best potential to attain these performance targets.

The SELEX Collaboration has reported a very large isospin splitting of doubly charmed baryons. We show that this effect would imply that the doubly charmed baryons are very compact. One intriguing possibility is that such baryons have a linear geometry Q-q-Q where the light quark q oscillates between the two heavy quarks Q, analogous to a linear molecule such as carbon dioxide. However, using conventional arguments, the size of a heavy-light hadron is expected to be around 0.5 fm, much larger than the size needed to explain the observed large isospin splitting. Assuming the distance between two heavy quarks is much smaller than that between the light quark and a heavy one, the doubly heavy baryons are related to the heavy mesons via heavy quark-diquark symmetry. Based on this symmetry, we predict the isospin splittings for doubly heavy baryons including {Xi}{sub cc}, {Xi}{sub bb} and {Xi}{sub bc}. The prediction for the {Xi}{sub cc} is much smaller than the SELEX value. On the other hand, the {Xi}{sub bb} baryons are predicted to have an isospin splitting as large as (6.3 {+-} 1.7) MeV. An experimental study of doubly bottomed baryons is therefore very important to better understand the structure of baryons …

The MINERvA experiment is a dedicated cross-section experiment whose aim is to measure neutrino cross sections for inclusive and exclusive final states on several nuclei. The detector is fully commissioned and began running in March 2010. As a dedicated cross-section experiment, MINERvA has a particular need to know the incident neutrino flux: both the absolute level and the energy dependence. In these proceedings we describe the MINERvA detector, give an update on the experimental status, and discuss the means to determine the neutrino flux. The MINERvA experiment is now running and has completed 25% of its full Low Energy run. There are various techniques planned for understanding the flux, including taking neutrino data at several different beam configurations. The experiment has gotten a first glimpse of two of the six configurations, and completed four horn current scans. Because of its exclusive final state reconstruction capabilities MINERvA can provide the much needed input for current and future oscillation experiments. The inclusive final state measurements and comparisons of nuclear effects across as many states as possible will provide new insights into neutrino-nucleus scattering.

We introduce an agent-based model of epithelial cell morphogenesis to explore the complex interplay between apoptosis, proliferation, and polarization. By varying the activity levels of these mechanisms we derived phenotypic transition maps of normal and aberrant morphogenesis. These maps identify homeostatic ranges and morphologic stability conditions. The agent-based model was parameterized and validated using novel high-content image analysis of mammary acini morphogenesis in vitro with focus on time-dependent cell densities, proliferation and death rates, as well as acini morphologies. Model simulations reveal apoptosis being necessary and sufficient for initiating lumen formation, but cell polarization being the pivotal mechanism for maintaining physiological epithelium morphology and acini sphericity. Furthermore, simulations highlight that acinus growth arrest in normal acini can be achieved by controlling the fraction of proliferating cells. Interestingly, our simulations reveal a synergism between polarization and apoptosis in enhancing growth arrest. After validating the model with experimental data from a normal human breast line (MCF10A), the system was challenged to predict the growth of MCF10A where AKT-1 was overexpressed, leading to reduced apoptosis. As previously reported, this led to non growth-arrested acini, with very large sizes and partially filled lumen. However, surprisingly, image analysis revealed a much lower nuclear density than …