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At least 577 records · Page 32

Designing a tokamak fusion reactor—How does plasma physics fit in?

Our work attempts to bridge the gap between tokamak reactor design and plasma physics. The analysis demonstrates that the overall design of a tokamak fusion reactor is determined almost entirely by the constraints imposed by nuclear physics and fusion engineering. Virtually, no plasma physics is required to determine the main design parameters of a reactor: a , R 0 , B 0 , T i , T e , p , n , τ E , I . The one exception is the value of the toroidal current I, which depends upon a combination of engineering and plasma physics. This exception, however, ultimately has a major impact on the feasibility of an attractive tokamak reactor. The analysis shows that the engineering/nuclear physics design makes demands on the plasma physics that must be satisfied in order to generate power. These demands are substituted into the well-known operational constraints arising in tokamak physics: the Troyon limit, Greenwald limit, kink stability limit, and bootstrap fraction limit. However, a tokamak reactor designed on the basis of standard engineering and nuclear physics constraints does not scale to a reactor. Too much current is required to achieve the necessary confinement time for ignition. The combination of achievable bootstrap current plus current drive is not sufficient to generate the current demanded by the engineering design. Several possible solutions are discussed in detail involving advances in plasma physics or engineering. The main contribution of this report is to demonstrate that the basic reactor design and its plasma physics consequences can be determined simply and analytically. The analysis thus provides a crisp, compact, logical framework that will hopefully lead to improved physical intuition for connecting plasma physic to tokamak reactor design.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Understanding reliability and some limitations of the images and spectra reconstructed from a multi-monochromatic x-ray imager

Temperature and density asymmetry diagnosis is critical to advance inertial confinement fusion (ICF) science. A multi-monochromatic x-ray imager (MMI) is an attractive diagnostic for this purpose. The MMI records the spectral signature from an ICF implosion core with time resolution, 2-D space resolution, and spectral resolution. While narrow-band images and 2-D space-resolved spectra from the MMI data constrain temperature and density spatial structure of the core, the accuracy of the images and spectra depends not only on the quality of the MMI data but also on the reliability of the post-processing tools. In this paper, we synthetically quantify the accuracy of images and spectra reconstructed from MMI data. Errors in the reconstructed images are less than a few percent when the space-resolution effect is applied to the modeled images. The errors in the reconstructed 2-D space-resolved spectra are also less than a few percent except those for the peripheral regions. Spectra reconstructed for the peripheral regions have slightly but systematically lower intensities by ~6% due to the instrumental spatial-resolution effects. However, this does not alter the relative line ratios and widths and thus does not affect the temperature and density diagnostics. We also investigate the impact of the pinhole size variation on the extracted images and spectra. A 10% pinhole size variation could introduce spatial bias to the images and spectra of ~10%. A correction algorithm is developed, and it successfully reduces the errors to a few percent. Finally, it is desirable to perform similar synthetic investigations to fully understand the reliability and limitations of each MMI application.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

A spatial DB model to simulate the road network efficiency in hydrogeological emergency

We deal with the theme of the simulation of risk analysis using a technological approach based on the integration of exclusively free and open source tools: PostgreSQL as Database Management System (DBMS) and Quantum GIS-GRASS as Geographic Information System (GIS) platform. The case study is represented by a seismic land in Sicily characterized by steep slopes and frequent instability phenomena. This area includes a city of about 30.000 inhabitants (Enna) that lies on the top of a mountain at about 990 m a.s.l.. The access to the city is assured by few and very winding roads that are also highly vulnerable to seismic and hydrogeological hazards. When exceptional rainfall events occur, the loss of efficiency of these roads should compromise timeliness and effectiveness of rescue operations. The data of the sample area have been structured into the adopted DBMS, and the connection to the GIS functionalities allows simulating the exceptional events. We analyzed the hazard, vulnerability and exposure related to these events and calculated the final risk defining three classes for each scenario: low (L), medium (M) and high (H). This study can be a valuable tool to prioritize risk levels and set priorities for intervention to the main road networks.

54 ENVIRONMENTAL SCIENCES↗

Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT

We study the electronic structure of C{sub 60} fullerenes functionalized with a thiophene-diketo-pyrrolopyrrole-thiophene based chromophore using density functional theory combined with large polarized basis sets. As the attached chromophore has electron donor character, the functionalization of the fullerene leads to a donor-acceptor (DA) system. We examine in detail the effect of the linker and the addition site on the electronic structure of the functionalized fullerenes. We further study the electronic structure of these DA complexes with a focus on the charge transfer excitations. Finally, we examine the interface of the functionalized fullerenes with the widely used poly(3-hexylthiophene-2,5-diyl) (P3HT) donor. Our results show that all functionalized fullerenes with an exception of the C{sub 60}-pyrrolidine [6,6], where the pyrrolidine is attached at a [6,6] site, have larger electron affinities relative to the pristine C{sub 60} fullerene. We also estimate the quasi-particle gap, lowest charge transfer excitation energy, and the exciton binding energies of the functionalized fullerene-P3MT model systems. Results show that the exciton binding energies in these model complexes are slightly smaller compared to a similarly prepared phenyl-C{sub 61}-butyric acid methyl ester (PCBM)-P3MT complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dose controlled low energy electron irradiator for biomolecular films

We have developed a multi target, Low Energy Electron (LEE), precise dose controlled irradiator for biomolecular films. Up to seven samples can be irradiated one after another at any preset electron energy and dose under UHV conditions without venting the chamber. In addition, one more sample goes through all the steps except irradiation, which can be used as control for comparison with the irradiated samples. All the samples are protected against stray electron irradiation by biasing them at −20 V during the entire period, except during irradiation. Ethernet based communication electronics hardware, LEE beam control electronics and computer interface were developed in house. The user Graphical User Interface to control the irradiation and dose measurement was developed using National Instruments Lab Windows CVI. The working and reliability of the dose controlled irradiator has been fully tested over the electron energy range of 0.5 to 500 eV by studying LEE induced single strand breaks to ΦX174 RF1 dsDNA.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Mode specificity in the OH + CHD{sub 3} reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface

An initial state selected time-dependent wave packet method is applied to study the dynamics of the OH + CHD{sub 3} reaction with a six-dimensional model on a newly developed full-dimensional ab initio potential energy surface (PES). This quantum dynamical (QD) study is complemented by full-dimensional quasi-classical trajectory (QCT) calculations on the same PES. The QD results indicate that both translational energy and the excitation of the CH stretching mode significantly promote the reaction while the excitation of the umbrella mode has a negligible effect on the reactivity. For this early barrier reaction, interestingly, the CH stretching mode is more effective than translational energy in promoting the reaction except at very low collision energies. These QD observations are supported by QCT results. The higher efficacy of the CH stretching model in promoting this early barrier reaction is inconsistent with the prediction of the naively extended Polanyi’s rules, but can be rationalized by the recently proposed sudden vector projection model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Sub-5 nm, globally aligned graphene nanoribbons on Ge(001)

Graphene nanoribbons (GNRs) hold great promise for future electronics because of their edge and width dependent electronic bandgaps and exceptional transport properties. While significant progress toward GNR devices has been made, the field has been limited by difficulties achieving narrow widths, global alignment, and atomically pristine GNR edges on technologically relevant substrates. A recent advance has challenged these limits by using Ge(001) substrates to direct the bottom-up growth of GNRs with nearly pristine armchair edges and widths near ∼10 nm via atmospheric pressure chemical vapor deposition. In this work, the growth of GNRs on Ge(001) is extended to ultra-high vacuum conditions, resulting in the realization of GNRs with widths narrower than 5 nm. Armchair graphene nanoribbons oriented along Ge 〈110〉 surface directions are achieved with excellent width control and relatively large bandgaps. The bandgap magnitude and electronic uniformity of these sub-5 nm GNRs are well-suited for emerging nanoelectronic applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Full-dimensional quantum dynamics of CO in collision with H{sub 2}

Inelastic scattering computations are presented for collisions of vibrationally and rotationally excited CO with H{sub 2} in full dimension. The computations utilize a newly developed six-dimensional potential energy surface (PES) and the previously reported four-dimensional V12 PES [P. Jankowski et al., J. Chem. Phys. 138, 084307 (2013)] and incorporate full angular-momentum coupling. At low collision energies, pure rotational excitation cross sections of CO by para-, ortho-, and normal-H{sub 2} are calculated and convolved to compare with recent measurements. Good agreement with the measured data is shown except for j{sub 1} = 0 → 1 excitation of CO for very low-energy para-H{sub 2} collisions. Rovibrational quenching results are presented for initially excited CO(v{sub 1}j{sub 1}) levels with v{sub 1} = 1, j{sub 1} = 1–5 and v{sub 1} = 2, j{sub 1} = 0 for collisions with para-H{sub 2} (v{sub 2} = 0, j{sub 2} = 0) and ortho-H{sub 2} (v{sub 2} = 0, j{sub 2} = 1) over the kinetic energy range 0.1–1000 cm{sup −1}. The total quenching cross sections are found to have similar magnitudes, but increase (decrease) with j{sub 1} for collision energies above ∼300 cm{sup −1} (below ∼10 cm{sup −1}). Only minor differences are found between para- and ortho-H{sub 2} colliders for rovibrational and pure rotational transitions, except at very low collision energies. Likewise, pure rotational deexcitation of CO yields similar cross sections for the v{sub 1} = 0 and v{sub 1} = 1 vibrational levels, while rovibrational quenching from v{sub 1} = 2, j{sub 1} = 0 is a factor of ∼5 larger than that from v{sub 1} = 1, j{sub 1} = 0. Details on the PES, computed at the CCSD(T)/aug-cc-pV5Z level, and fitted with an invariant polynomial method, are also presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Pulse dilation gas Cherenkov detector for ultra-fast gamma reaction history at the National Ignition Facility (invited)

The Cherenkov mechanism used in Gas Cherenkov Detectors (GCDs) is exceptionally fast. However, the temporal resolution of GCDs, such as the Gamma Reaction History diagnostic at the National Ignition Facility (NIF), has been limited by the current state-of-the-art photomultiplier tube technology to ~100 ps. The soon-to-be deployed Pulse Dilation Photomultiplier Tube (PD-PMT) at NIF will allow for temporal resolution comparable to that of the gas cell or ~10 ps. Enhanced resolution will contribute to the quest for ignition in a crucial way through precision measurements of reaction history and ablator areal density (ρR) history, leading to better constrained models. Features such as onset of alpha heating, shock reverberations, and burn truncation due to dynamically evolving failure modes may become visible for the first time. Test measurements of the PD-PMT at Atomic Weapons Establishment confirmed that design goals have been met. The PD-PMT provides dilation factors of 2 to 40× in 6 increments. The GCD-3 recently deployed at the NIF has been modified for coupling to a PD-PMT and will soon be making ultrafast measurements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Extending the limits of powder diffraction analysis: diffraction parameter space, occupancy defects, and atomic form factors

Although the determination of site occupancies is often a major goal in Rietveld refinement studies, the accurate refinement of site occupancies is exceptionally challenging due to the many correlations and systematic errors that have a hidden impact on the final refined occupancy parameters. Through the comparison of results independently obtained from neutron and synchrotron powder diffraction, improved approaches capable of detecting occupancy defects with an exceptional sensitivity of 0.1% (absolute) in the class of layered NMC Li-ion battery cathode materials have been developed. A new method of visualizing the diffraction parameter space associated with crystallographic site scattering power through the use of f* diagrams is described and this method is broadly applicable to ternary compounds. The f* diagrams allow the global minimum fit to be easily identified and also permit a robust determination of the number and type of occupancy defects within a structure. Through a comparison of neutron and X-ray diffraction results, a systematic error in the synchrotron results was identified using f* diagrams for a series of NMC compounds. Using neutron diffraction data as a reference, this error was shown to specifically result from problems associated with the neutral oxygen X-ray atomic form factor and could be eliminated by using the ionic O 2- form factor for this anion while retaining the neutral form factors for cationic species. The f* diagram method offers a new opportunity to experimentally assess the quality of atomic form factors through powder diffraction studies on chemically related multi-component compounds.

25 ENERGY STORAGE↗

Low-loss single-photon NbN microwave resonators on Si

We present coplanar waveguide (CPW) microwave resonators with exceptionally low loss produced from NbN sputtered on Si. The NbN films are deposited with a modest RF substrate bias during reactive DC magnetron sputtering at a substrate temperature of 250 °C and can achieve a critical temperature as high as 15 K depending on the N2 flow rate. We measure the internal quality factors (Qi) of two such resonators at high-powers near saturation and report high-power quality factors in excess of 1.2 × 106 at 200 mK and 3.5 × 105 at 2 K. We also measure the temperature-dependent frequency shift at high power levels and the quality factor at single-photon power levels. From these measurements, we find a low-power (average photon number less than one) Qi value of 4.2 × 105 at 200 mK, which is consistent with a system limited by two-level-system loss.

Carter, Faustin W. (ORCID:0000000212363517)↗

Molecular structure determination: Equilibrium structure of pyrimidine (m-C 4 H 4 N 2 ) from rotational spectroscopy (reSE) and high-level ab initio calculation (re) agree within the uncertainty of experimental measurement

The pure rotational spectrum of pyrimidine (m-C 4 H 4 N 2 ), the meta-substituted dinitrogen analog of benzene, has been studied in the millimeter-wave region from 235 GHz to 360 GHz. The rotational spectrum of the ground vibrational state has been assigned and fit to yield accurate rotational and distortion constants. Over 1700 distinct transitions were identified for the normal isotopologue in its ground vibrational state and least-squares fit to a partial sextic S-reduced Hamiltonian. Transitions for all four singly substituted 13 C and 15 N isotopologues were observed at natural abundance and were likewise fit. Deuterium-enriched samples of pyrimidine were synthesized, giving access to all eleven possible deuterium-substituted isotopologues, ten of which were previously unreported. Experimental values of rotational constants and computed values of vibration–rotation interaction constants and electron-mass corrections were used to determine semi-experimental equilibrium structures (r e SE ) of pyrimidine. The r e SE structure obtained using coupled-cluster with single, double, and perturbative triple excitations [CCSD(T)] corrections shows exceptional agreement with the re structure computed at the CCSD(T)/cc-pCV5Z level (≤0.0002 Å in bond distance and ≤0.03° in bond angle). Of the various computational methods examined, CCSD(T)/cc-pCV5Z is the only method for which the computed value of each geometric parameter lies within the statistical experimental uncertainty (2σ) of the corresponding semi-experimental coordinate. The exceptionally high accuracy and precision of the structure determination is a consequence of the large number of isotopologues measured, the precision and extent of the experimental frequency measurements, and the sophisticated theoretical treatment of the effects of vibration–rotation coupling and electron mass. Taken together, these demanding experimental and computational studies establish the capabilities of modern structural analysis for a prototypical monocyclic aromatic compound.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Experimental equation of state of 11 lanthanide nitrides (NdN to LuN) and pressure induced phase transitions in NdN, SmN, EuN, and GdN

Through an extensive data analysis of powder X-ray diffraction data obtained at pressures up to at least 78 GPa, we report the experimental equations of state for all lanthanide nitrides between NdN and LuN, excluding the radioactive Pm. By fitting the obtained unit cell volumes as a function of pressure with the third order Birch–Murnaghan equation of state, we find that the bulk modulus increases with an increasing lanthanide number from K 0 = 146(12) GPa for NdN to 182(7) GPa in EuN. Hereafter, the bulk modulus reaches a plateau for the rest of the series except for TmN which has a lower bulk modulus. We find that the first derivative of the bulk modulus is around 4 for all compounds except TbN, which displays a significantly different compression behavior. In addition, we find a B1 to B10 pressure-induced phase transition in NdN, SmN, EuN, and GdN at increasingly higher pressures. In fact, we observe that the onset pressure of the phase transition increases linearly with Ln atomic number. From TbN and onwards, we do not observe any sign of a B1 to B10 transition indicating that the transition pressure exceeds the studied pressure range. Therefore, we believe that, for the heavier lanthanides, the linear relationship between the onset pressure and the lanthanide number does not hold and even higher pressures are needed to observe the transition. This coherent study of the series of lanthanide nitrides offers a unique opportunity for benchmark studies of computational methods applied to compounds with 4f electrons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

On volumes of classical supermanifolds

We consider the volumes of classical supermanifolds (such as the supersphere, complex projective superspace, Stiefel and Grassmann supermanifolds) with respect to natural metrics or symplectic structures. We show that the formulae for the volumes of these supermanifolds can be obtained from the formulae for the volumes of the corresponding ordinary manifolds (under some universal normalization of the volume) by analytic continuation with respect to parameters. The volumes of nontrivial supermanifolds may be identically equal to zero. In the 1970s Berezin showed that the total Haar measure of the unitary supergroup U(n|m) vanishes except in the cases m=0 and n=0, when the supergroup is the ordinary unitary group U(n) or U(m). Some time ago Witten conjectured that the Liouville volume of a compact even symplectic supermanifold is always equal to zero (except for ordinary manifolds). We give counterexamples to this conjecture, present a simple explanation of Berezin's theorem, and generalize this theorem to the Stiefel supermanifold V{sub r|s}(C{sup n|m}). We mention a connection with recent work of Mkrtchyan and Veselov on universal formulae in Lie algebra theory. Bibliography: 32 titles. (paper)

97 MATHEMATICS AND COMPUTING↗

Rational design of an argon-binding superelectrophilic anion

Chemically binding argon (Ar) at room temperature has remained the privilege of the most reactive electrophiles, all of which are cationic (or even dicationic) in nature. Herein, we report a concept for the rational design of anionic superelectrophiles that comprise a strong electrophilic center firmly embedded in a negativelycharged framework of exceptional stability. To validate our concept, we synthesized the percyano-dodecoborate [B12(CN)12]2-, the electronically most stable dianion ever investigated experimentally. It serves as a precursor for the generation of the monoanion [B12(CN)11]-, which indeed spontaneously binds Ar at 298 K. Our mass spectrometric and spectroscopic studies are accompanied by high-level computational investigations including a bonding analysis of the exceptional B-Ar bond. The first detection and characterization of this highly reactive, structurally stable anionic superelectrophile starts a new chapter in the metal-free activation of particularly inert compounds and elements.

Mayer, Martin↗

Glasses denser than the supercooled liquid

When aged below the glass transition temperature, T g , the density of a glass cannot exceed that of the metastable supercooled liquid (SCL) state, unless crystals are nucleated. The only exception is when another polyamorphic SCL state exists, with a density higher than that of the ordinary SCL. Experimentally, such polyamorphic states and their corresponding liquid–liquid phase transitions have only been observed in network-forming systems or those with polymorphic crystalline states. In otherwise simple liquids, such phase transitions have not been observed, either in aged or vapor-deposited stable glasses, even near the Kauzmann temperature. Here, we report that the density of thin vapor-deposited films of N,N'-bis(3-methylphenyl)-N,N'-diphenylbenzidine (TPD) can exceed their corresponding SCL density by as much as 3.5% and can even exceed the crystal density under certain deposition conditions. We identify a previously unidentified high-density supercooled liquid (HD-SCL) phase with a liquid–liquid phase transition temperature (T LL ) ~35 K below the nominal glass transition temperature of the ordinary SCL. Additionally, the HD-SCL state is observed in glasses deposited in the thickness range of 25 to 55 nm, where thin films of the ordinary SCL have exceptionally enhanced surface mobility with large mobility gradients. The enhanced mobility enables vapor-deposited thin films to overcome kinetic barriers for relaxation and access the HD-SCL state. The HD-SCL state is only thermodynamically favored in thin films and transforms rapidly to the ordinary SCL when the vapor deposition is continued to form films with thicknesses more than 60 nm.

36 MATERIALS SCIENCE↗

Constraints on cosmology from the cosmic microwave background power spectrum of the 2500 deg{sup 2} SPT-SZ survey

We explore extensions to the ΛCDM cosmology using measurements of the cosmic microwave background (CMB) from the recent SPT-SZ survey, along with data from WMAP7 and measurements of H {sub 0} and baryon acoustic oscillation (BAO). We check for consistency within ΛCDM between these data sets, and find some tension. The CMB alone gives weak support to physics beyond ΛCDM, due to a slight trend relative to ΛCDM of decreasing power toward smaller angular scales. While it may be due to statistical fluctuation, this trend could also be explained by several extensions. We consider running of the primordial spectral index (dn{sub s} /dln k), as well as two extensions that modify the damping tail power (the primordial helium abundance Y{sub p} and the effective number of neutrino species N {sub eff}) and one that modifies the large-scale power due to the integrated Sachs-Wolfe effect (the sum of neutrino masses ∑m {sub ν}). These extensions have similar observational consequences and are partially degenerate when considered simultaneously. Of the six one-parameter extensions considered, we find CMB to have the largest preference for dn{sub s} /dln k with –0.046 < dn{sub s} /dln k < –0.003 at 95% confidence, which strengthens to a 2.7σ indication of dn{sub s} /dln k < 0 from CMB+BAO+H {sub 0}. Detectable dn{sub s} /dln k ≠ 0 is difficult to explain in the context of single-field, slow-roll inflation models. We find N {sub eff} = 3.62 ± 0.48 for the CMB, which tightens to N {sub eff} = 3.71 ± 0.35 from CMB+BAO+H {sub 0}. Larger values of N {sub eff} relieve the mild tension between CMB, BAO, and H {sub 0}. When the Sunyaev-Zel'dovich selected galaxy cluster abundances (SPT{sub CL}) data are also included, we obtain N {sub eff} = 3.29 ± 0.31. Allowing for ∑m {sub ν} gives a 3.0σ detection of ∑m {sub ν} > 0 from CMB+BAO+H {sub 0} +SPT{sub CL}. The median value is (0.32 ± 0.11) eV, a factor of six above the lower bound set by neutrino oscillation observations. All data sets except H {sub 0} show some preference for massive neutrinos; data combinations including H {sub 0} favor nonzero masses only if BAO data are also included. We also constrain the two-parameter extensions N {sub eff} + ∑m {sub ν} and N {sub eff} + Y{sub p} to explore constraints on additional light species and big bang nucleosynthesis, respectively.

79 ASTRONOMY AND ASTROPHYSICS↗

A state change in the missing link binary pulsar system PSR J1023+0038

We present radio and γ-ray observations, which, along with concurrent X-ray observations, reveal that the binary millisecond pulsar (MSP)/low-mass X-ray binary transition system PSR J1023+0038 has undergone a transformation in state. Whereas until recently the system harbored a bright millisecond radio pulsar, the radio pulsations at frequencies between 300 to 5000 MHz have now become undetectable. Concurrent with this radio disappearance, the γ-ray flux of the system has quintupled. We conclude that, though the radio pulsar is currently not detectable, the pulsar mechanism is still active and the pulsar wind, as well as a newly formed accretion disk, are together providing the necessary conditions to create the γ-ray increase. This system is the first example of a compact, low-mass binary which has shown significant state changes accompanied by large changes in γ-ray flux; it will continue to provide an exceptional test bed for better understanding the formation of MSPs as well as accretion onto neutron stars in general.

79 ASTRONOMY AND ASTROPHYSICS↗