Towards a nonperturbative calculation of weak Hamiltonian Wilson coefficients
Not Available
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
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Direct determination of cellulosic glucan content in starch-containing samples
A simple and highly selective analytical procedure is presented for the determination of cellulosic glucan content in samples that contain both cellulose and starch. This method eliminates the unacceptably large compounding errors of current two-measurement methods. If both starch and cellulose are present before analytical hydrolysis, both will be hydrolyzed to glucose causing bias and inaccuracy in the method. To prevent this interference, the removal of starch prior to cellulosic quantification is crucial. The method presented here is a concise in-series procedure with minimal measurements, eliminating large compounding errors. Sample preparation consists of a starch extraction employing enzymatic hydrolysis followed by a simple filtration and wash. The samples are then subjected to a two-stage acid hydrolysis. The concentration of glucose is determined by ion exchange high-performance liquid chromatography with a Pb 2+ column and a refractive index detector. The cellulosic glucan content is calculated based on the initial dry weight of the starting material. Data for the native biomass materials studied show excellent reproducibility, with coefficients of variance of 3.0% or less associated with the method. This selectivity for cellulosic glucan by the procedure was validated with several analytical techniques such as liquid chromatography coupled with mass spectrometry (LC–MS), Raman spectroscopy, and nuclear magnetic resonance.
09 BIOMASS FUELS↗
Quantitative study of the effect of grain boundary parameters on the slip system level Hall-Petch slope for basal slip system in Mg-4Al
Several theoretical studies have reported that the geometry and structure of grain boundaries in polycrystalline materials could impose a significant effect on the Hall-Petch slope. However, experimental observations are primarily limited by the ability of the techniques to accurately quantify the grain boundary strength and validate these theoretical models. Using high-resolution electron backscatter diffraction (HR-EBSD), the local stress tensor ahead of a slip band blocked by a grain boundary was quantified and coupled with a continuum dislocation pile-up model to assess the barrier strength of specific grain boundaries to specific slip systems, referred to as micro-Hall-Petch coefficient. For basal slip system in a deformed Mg-4Al alloy, the micro-Hall-Petch coefficient ($k^{basal}_{μ}$) varied significantly, from 0.054 to 0.184 MPa - m 1/2 for nine different grain boundaries. These results were correlated with geometric descriptors of the respective grain boundaries, with three-dimensional GB profile additionally measured via focused ion beam milling. It was found that the angle between the two slip plane traces on the grain boundary plane was the most sensitive parameter affecting $k^{basal}_{μ}$, followed by the angle between the slip directions. A functional form for calculation of $k^{basal}_{μ}$ depending on these two angles is proposed to augment crystal plasticity constitutive models with slip resistance dependent on some measure of the grain size. The method allows a new pathway to calibrate grain size strengthening parameters in crystal plasticity models, allowing further computational investigations of the interrelationship between texture, grain morphology, and the Hall Petch effect.
36 MATERIALS SCIENCE↗
CASM — A software package for first-principles based study of multicomponent crystalline solids
CASM is a software package that enables first-principles based studies of crystalline materials. It has been designed to treat coupled chemical, mechanical, vibrational, and magnetic degrees of freedom to determine ground state and finite temperature properties of crystals. The symmetry of the underlying parent crystal structure is used to enumerate perturbations of the parent crystal structure and generate derivative structures which can be input to first-principles calculations in order to explore the ground state energy landscape. CASM algorithmically constructs cluster expansions that fully couple discrete and continuous degrees of freedom, and generates highly efficient code to evaluate the cluster expansion basis functions. Widely used machine learning methods are integrated for fitting expansion coefficients to first-principle calculations. The fully parameterized cluster expansions can be combined with (kinetic) Monte Carlo methods to calculate finite temperature thermodynamic and kinetic properties. CASM Alloy Manager identifies distinct parent crystal structures in an alloy system, creating individual projects for each, and integrating the results. The integrated infrastructure facilitates the linkage between first-principles statistical mechanics predictions with higher length scale computational methods, such as phase field simulations. In conclusion, CASM projects are designed to be easy to share in repositories, to re-use, and to extend to include additional chemical species or types of degrees of freedom.
36 MATERIALS SCIENCE↗
Measurement of flow properties coupled to experimental and numerical analyses of dense, granular flows for solar thermal energy storage
Granular flows of sintered bauxite proppants were researched along an inclined plane for solar thermal energy storage applications. Granular flow properties needed to drive numeric granular models were measured for improved numerical model predictions for Carbobead CP 50/140, 40/100, and 30/60 particles. Particle shape and size distributions were determined by coupling optical microscopy to an in-house image processing algorithm. The impulse excitation technique was used to measure elastic and shear moduli, and compute Poisson’s ratio. The coefficient of static sliding friction was measured using the slip-stick method, and the static rolling friction was determined from measured shear on particles positioned between two hot-pressed plates. The coefficient of restitution was measured by dropping particles on a surface and determining the kinetic energy before and after impact with the surface using high resolution particle tracking velocimetry. Particle size did not significantly impact the coefficients of restitution and static rolling friction, however, particle shape distribution resulted in a large variation in measurements. An inclined flow experiment was performed to characterize granular flows of Carbobead CP 30/60 particles using particle image velocimetry. Numerical models of the experiment using discrete element method were generated with the measured mechanical properties as inputs for comparison with experimental results. A constant directional torque rolling friction model best predicted bulk granular flow behavior. Furthermore, good agreement between the model and experiment was achieved at ambient, steady state conditions, with average velocity differences <10%.
14 SOLAR ENERGY↗
Efficient surface plasmon amplification in gain-assisted silver nanotubes and associated dimers
SPASER (surface plasmon amplification by stimulated emission of radiation) properties in active SiO{sub 2}–Ag nanotubes and associated dimers have been investigated by using the scattering theory and the finite element method. In the active Ag nanotube, as the gain coefficient of the core increases to a critical value, a super-resonance occurs. The SPASER phenomenon also can be found in the active Ag nanotube dimer. The strong couplings between two nanotubes lead to larger gain threshold for the active Ag nanotube dimer compared with the active Ag nanotube. At the super-resonance, the maximal surface enhanced Raman scattering factor at the “hot spot” in the active Ag nanotube dimer can achieve about 8 × 10{sup 18}, which is large enough for single molecule detection. Furthermore, with increasing the separation between two Ag nanotubes, the gain threshold value for the super-resonance of the active Ag nanotube dimer decreases, while the corresponding super-resonance wavelength increases first and then decreases.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Thermo-acoustic engineering of silicon microresonators via evanescent waves
A temperature-compensated silicon micromechanical resonator with a quadratic temperature characteristic is realized by acoustic engineering. Energy-trapped resonance modes are synthesized by acoustic coupling of propagating and evanescent extensional waves in waveguides with rectangular cross section. Highly different temperature sensitivity of propagating and evanescent waves is used to engineer the linear temperature coefficient of frequency. The resulted quadratic temperature characteristic has a well-defined turn-over temperature that can be tailored by relative energy distribution between propagating and evanescent acoustic fields. A 76 MHz prototype is implemented in single crystal silicon. Two high quality factor and closely spaced resonance modes, created from efficient energy trapping of extensional waves, are excited through thin aluminum nitride film. Having different evanescent wave constituents and energy distribution across the device, these modes show different turn over points of 67 °C and 87 °C for their quadratic temperature characteristic.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Rotational and translational diffusion of liquid n-hexane: EFP-based molecular dynamics analysis
Molecular Dynamics (MD) simulations based on the Effective Fragment Potential (EFP) method are utilized to provide a comprehensive assessment of diffusion in liquid n-hexane. We decompose translational diffusion into components along and orthogonal to the long axis of the molecule. Rotational diffusion is decomposed into tumbling and spinning motions about this axis. Our analysis yields four corresponding diffusion coefficients which are related to diagonal entries in the complete 6 × 6 diffusion tensor accounting for the three rotational and three translational degrees of freedom and for the potential coupling between them. However, coupling between different degrees of freedom is expected to be minimal for a natural choice of the molecular body-fixed axis, so then off-diagonal entries in the tensor are negligible. This expectation is supported by a hydrodynamic analysis of the diffusion tensor which treats the liquid surrounding the molecule being tracked as a viscous continuum. Thus, the EFP MD analysis provides a comprehensive characterization of diffusion and also reveals expected shortcomings of the hydrodynamic treatment, particularly for rotational diffusion, when applied to neat liquids.
74 ATOMIC AND MOLECULAR PHYSICS↗
Development of a series of Korean pediatric and adult head computational phantoms and application to nuclear medicine dosimetry - Paper 26
Over the past decades, advances in Single Photon Emission Computed Tomography (SPECT) and Positron Emission Tomography (PET) imaging techniques and an increasing number of new radiopharmaceuticals have resulted in a surge of neuroimaging applications in nuclear medicine on pediatric and adult patients. It is not feasible to directly measure the absorbed dose to the organs of the human body from nuclear medicine procedures. The formalism of the Medical Internal Radiation Dose (MIRD) committee of the Society of Nuclear Medicine has been adopted as the calculation method to estimate radiation dose to target organs from radionuclides distributed in source organs. The absorbed dose to a target organ from different types of radionuclides distributed within source organs can be estimated by the products of the time-integrated activity in each source region and organ dose conversion coefficients, called S values (Gy/MBq-s). S values are computed from a comprehensive set of Specific Absorbed Fraction (SAF), which are calculated from computational human phantoms with realistic anatomical structures coupled with Monte Carlo transport technique. The current SAF data for pediatric and adult head and brain dosimetry is based on a series of stylized computational phantoms. However, dosimetric errors caused by the unrealistic anatomy of stylized phantoms in internal dosimetry calculations have been reported by several studies. In the current study, we developed a series of realistic computational head phantoms representing 6, 9, 12, 15, and 22-year-old standard Korean males, and computed a comprehensive set of SAFs using the phantoms coupled with Monte Carlo transport technique. (authors)
61 RADIATION PROTECTION AND DOSIMETRY↗
General aspects of Gauss-Bonnet models without potential in dimension four
In the present work, the isotropic and homogenous solutions with spatial curvature k =0 of four dimensional Gauss-Bonnet models are characterized. The main assumption is that the scalar field φ which is coupled to the Gauss-Bonnet term has no potential [1]–[2]. Some singular and some eternal solutions are described. The evolution of the universe is given in terms of a curve γ=( H (φ), φ) which is the solution of a polynomial equation P ( H {sup 2}, φ)=0 with φ dependent coefficients. In addition, it is shown that the initial conditions in these models put several restrictions on the evolution. For instance, an universe initially contracting will be contracting always for future times and an universe that is expanding was always expanding at past times. Thus, there are no cyclic cosmological solutions for this model. These results are universal, that is, independent on the form of the coupling f (φ) between the scalar field and the Gauss-Bonnet term. In addition, a proof that at a turning point φ-dot →0 a singularity necessarily emerges is presented, except for some specific choices of the coupling. This is valid unless the Hubble constant H → 0 at this point. This proof is based on the Raychaudhuri equation for the model. The description presented here is in part inspired in the works [3]–[4]. However, the mathematical methods that are implemented are complementary of those in these references, and they may be helpful for study more complicated situations in a future.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Dynamic modelling and control strategy of a temperature-driven metal hydride cooling system for buildings
A temperature-driven coupled metal hydride (MH) based thermal energy storage (TES) system can allow to shave and shift the peak energy demand in buildings. The high energy density and long-term (seasonal) energy storage capability are its major advantages over other energy storage methods. The dynamic nature of the MH operation, however, requires controlled hydrogen transfer between the coupled MHs at a rate needed to meet the building's transient load. While temperature-driven MH systems are studied in the literature, their application in buildings and control are scarcely reported. Here, this paper presents a control-based dynamic modeling of the temperature-driven coupled MH-TES system for building cooling applications. The dynamic model is developed in MATLAB(R) Simulink environment, considering the thermodynamic and kinetic behaviors of the MH systems. Based on a preliminary analysis of a property database of over 337 hydrides, we select around 1600 MH pairs suitable for building cooling applications. Each of these MH pairs is studied for their performance using the dynamic model, and among all, Zr 0.76 Ti 0.24 Ni 1.16 Mn 0.63 V 0.14 Fe 0.18 -Ti 0.85 Zr 0.15 Cr 1.2 Mn 0.8 MH pair showed fast dynamics along with high coefficient of performance (COP) of 0.71. A parametric investigation is performed on this MH pair to understand the effect of operating temperatures. Finally, three proportional-integral (PI) feedback controllers are investigated to regulate the temperature, pressure and mass exchange between the coupled MH pairs. The developed PI controller is sufficiently capable of rejecting the signal noise from the hydrogen flow and internal heat exchange processes with root mean square error of 5.78 W between reference and actual cooling load.
08 HYDROGEN↗
SU-D-210-03: Limited-View Multi-Source Quantitative Photoacoustic Tomography
Purpose: This work is to investigate a novel limited-view multi-source acquisition scheme for the direct and simultaneous reconstruction of optical coefficients in quantitative photoacoustic tomography (QPAT), which has potentially improved signal-to-noise ratio and reduced data acquisition time. Methods: Conventional QPAT is often considered in two steps: first to reconstruct the initial acoustic pressure from the full-view ultrasonic data after each optical illumination, and then to quantitatively reconstruct optical coefficients (e.g., absorption and scattering coefficients) from the initial acoustic pressure, using multi-source or multi-wavelength scheme.Based on a novel limited-view multi-source scheme here, We have to consider the direct reconstruction of optical coefficients from the ultrasonic data, since the initial acoustic pressure can no longer be reconstructed as an intermediate variable due to the incomplete acoustic data in the proposed limited-view scheme. In this work, based on a coupled photo-acoustic forward model combining diffusion approximation and wave equation, we develop a limited-memory Quasi-Newton method (LBFGS) for image reconstruction that utilizes the adjoint forward problem for fast computation of gradients. Furthermore, the tensor framelet sparsity is utilized to improve the image reconstruction which is solved by Alternative Direction Method of Multipliers (ADMM). Results: The simulation was performed on a modified Shepp-Logan phantom to validate the feasibility of the proposed limited-view scheme and its corresponding image reconstruction algorithms. Conclusion: A limited-view multi-source QPAT scheme is proposed, i.e., the partial-view acoustic data acquisition accompanying each optical illumination, and then the simultaneous rotations of both optical sources and ultrasonic detectors for next optical illumination. Moreover, LBFGS and ADMM algorithms are developed for the direct reconstruction of optical coefficients from the acoustic data. Jing Feng and Hao Gao were partially supported by the NSFC (#11405105), the 973 Program (#2015CB856000) and the Shanghai Pujiang Talent Program (#14PJ1404500)
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Effect of ball milling and heat treatment process on MnBi powders magnetic properties
Not Available
Xie, Wei (ORCID:000000033638183X)↗
Quantitative Electrochemical Measurements Using In Situ ec-S/TEM Devices
Explore the source record for details and available documents.
catalysis (heterogeneous)↗
The emergence of magnetic properties in (Pb{sub 0.845}Sm{sub 0.08}Fe{sub 0.035})(Ti{sub 0.98}Mn{sub 0.02})O{sub 3} and (Pb{sub 0.88}Nd{sub 0.08})(Ti{sub 0.98}Mn{sub 0.02})O{sub 3} perovskite ceramics
The emergence of magnetic properties and quadratic magnetoelectric coupling in a material with outstanding ferroelectric properties has been pursued. Thus, the multiferroicity driven by the substitution of rare earth R{sup 3+} ions (R = Sm, Nd) on the A-site of PbTiO{sub 3} perovskite ceramics has been investigated. In some samples, a transition element with large ionic radius, like Fe{sup 2+}, has been also added on the A site. Polycrystalline ceramic samples with composition (Pb{sub 1-3x/2-y}R{sub x}Fe{sub y}) (Ti{sub 0.98}Mn{sub 0.02})O{sub 3} (R = Sm; x = 0.08, y = 0.035) and (Pb{sub 1−3x/2}R{sub x})(Ti{sub 0.98}Mn{sub 0.02})O{sub 3} (R = Nd, x = 0.08) have been prepared by conventional solid state ceramic processing, starting from reagent grade oxide powders. X-ray diffraction analysis confirmed the obtaining of a crystalline phase with tetragonal P4 mm symmetry. Transmission electron microscopy and high resolution transmission electron microscopy investigations have been carried out in order to analyze the local structure. Temperature dependence of dielectric permittivity revealed a strong anomaly at the temperature T{sub c} of the paraelectric-ferroelectric phase transition. Transition temperature values depend on the R ion type and are lower than in pure lead titanate by 80–100 K. A broad anomaly of dielectric permittivity is found below 140–180 K, where magnetization also increases due to the quadratic magnetoelectric coupling between ferroelectric and magnetic states. For the (Pb{sub 0.845}Sm{sub 0.08}Fe{sub 0.035})(Ti{sub 0.98}Mn{sub 0.02})O{sub 3} composition, the piezoelectric charge coefficient at room temperature was d{sub 31} ∼−6.5 pC/N and the remanent magnetization M{sub r} at room temperature was about 0.1 emu/g.
36 MATERIALS SCIENCE↗
Preliminary safety analysis of Pb-Bi cooled 800 MWt modified CANDLE burn-up scheme based fast reactors
Pb-Bi Cooled fast reactors with modified CANDLE burn-up scheme with 10 regions and 10 years cycle length has been investigated from neutronic aspects. In this study the safety aspect of such reactors have been investigated and discussed. Several condition of unprotected loss of flow (ULOF) and unprotected rod run-out transient over power (UTOP) have been simulated and the results show that the reactors excellent safety performance. At 80 seconds after unprotected loss of flow condition, the core flow rate drop to about 25% of its initial flow and slowly move toward its natural circulation level. The maximum fuel temperature can be managed below 1000°C and the maximum cladding temperature can be managed below 700°C. The dominant reactivity feedback is radial core expansion and Doppler effect, followed by coolant density effect and fuel axial expansion effect.
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
Low-power, ultrafast, and dynamic all-optical tunable plasmonic analog to electromagnetically induced transparency in two resonators side-coupled with a waveguide system
We theoretically and numerically investigate a low-power, ultrafast, and dynamic all-optical tunable plasmonic analog to electromagnetically induced transparency (EIT) in two nanodisk resonators side-coupled to a metal-insulator-metal plasmonic waveguide system. The optical Kerr effect is enhanced by the slow light effect of the plasmonic EIT-like effect and the plasmonic waveguide based on graphene-Ag composite material structures with giant effective Kerr nonlinear coefficient. The optical Kerr effect modulation method is applied to improve tuning rate with response time of subpicoseconds or even femtoseconds. With dynamically tuning the propagation phase of the plasmonic waveguide, π-phase shift of the transmission spectrum in the plasmonic EIT-like system is achieved under excitation of a pump light with an intensity as low as 5.85 MW/cm{sup 2}. The group delay is controlled between 0.09 and 0.4 ps. All observed schemes are analyzed rigorously through finite-difference time-domain simulations and coupled-mode formalism. Results show a new direction toward the low power consumption and ultrafast responses of integration plasmonic photonic devices and all-optical dynamical storage of light devices in optical communication and quantum information processing.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Transport studies in high-performance field reversed configuration plasmas
A significant improvement of field reversed configuration (FRC) lifetime and plasma confinement times in the C-2 plasma, called High Performance FRC regime, has been observed with neutral beam injection (NBI), improved edge stability, and better wall conditioning [Binderbauer et al., Phys. Plasmas 22, 056110 (2015)]. A Quasi-1D (Q1D) fluid transport code has been developed and employed to carry out transport analysis of such C-2 plasma conditions. The Q1D code is coupled to a Monte-Carlo code to incorporate the effect of fast ions, due to NBI, on the background FRC plasma. Numerically, the Q1D transport behavior with enhanced transport coefficients (but with otherwise classical parametric dependencies) such as 5 times classical resistive diffusion, classical thermal ion conductivity, 20 times classical electron thermal conductivity, and classical fast ion behavior fit with the experimentally measured time evolution of the excluded flux radius, line-integrated density, and electron/ion temperature. The numerical study shows near sustainment of poloidal flux for nearly 1 ms in the presence of NBI.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗