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At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Meteorological Influences on Anthropogenic PM 2.5 in Future Climates: Species Level Analysis in the Community Earth System Model v2

Abstract Biomass and fossil fuel burning impact air quality by injecting fine particulate matter (PM 2.5 ) and its precursors into the atmosphere, which poses serious threats to human health. However, the surface concentration of PM 2.5 depends not only on the magnitude of emissions, but also secondary production, transport, and removal. For example, in response to greenhouse gas driven warming, meteorological conditions that govern aerosol removal, primarily through rainfall and wet deposition, could shift in pattern, frequency, and intensity. This climate change driven process can impact air quality even without changes in aerosol emissions. In this experiment, we conduct new simulations by fixing aerosol emissions at present‐day levels in the Community Earth System Model Version 2, but increasing greenhouse gases through the 21st century. In our results, the changes in patterns and intensity of PM 2.5 are found to be associated with precipitation (via aerosol removal), temperature (via secondary organic aerosol (SOA) formation), and moisture and clouds (via sulfate production). A decrease in wet day frequency (∼1.2% global mean) contributes to increases in the surface concentrations of black carbon, primary organic matter, and sulfate in many regions. This is offset in some regions by an upward vertical shift in the level where SOA forms, which contributes to higher column burden but lower surface concentration. These results highlight a need, using a variety of modeling tools, to continually reassess aerosol emissions regulations in response to anticipated climate changes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Terminal Hydride Species in [FeFe]-Hydrogenases are Vibrationally Coupled to the Active Site Environment

Here, a combination of NRVS and FT-IR spectroscopies and DFT calculations was used to observe and characterize Fe-H/D bending modes in CrHydA1 [FeFe]-hydrogenase Cys-to-Ser variant C169S. Mutagenesis of cysteine to serine at position 169 changes the functional group adjacent to the H-cluster from a -SH to -OH, thus altering the proton transfer pathway. C169S has a significant reduction in catalytic activity compared to the native CrHydA1, presumably due to less efficient transfer of protons to the H-cluster. This mutation allowed effective capture of a hydride/deuteride intermediate and facilitated direct detection of the Fe-H/D normal modes. We find a significant shift to higher frequency in a Fe-H bending mode of the C169S variant, as compared to previous findings with reconstituted native and oxadithiolate (ODT) substituted CrHydA1. Rationalized by DFT calculations, we propose that this shift is caused by a stronger interaction between the -OH of C169S with the bridgehead -NH- of the active site, as compared to the -SH of C169 in the native enzyme.

09 BIOMASS FUELS↗
DOE OSTI2015

Synchronization, non-linear dynamics and low-frequency fluctuations: Analogy between spontaneous brain activity and networked single-transistor chaotic oscillators

In this paper, the topographical relationship between functional connectivity (intended as inter-regional synchronization), spectral and non-linear dynamical properties across cortical areas of the healthy human brain is considered. Based upon functional MRI acquisitions of spontaneous activity during wakeful idleness, node degree maps are determined by thresholding the temporal correlation coefficient among all voxel pairs. In addition, for individual voxel time-series, the relative amplitude of low-frequency fluctuations and the correlation dimension (D{sub 2}), determined with respect to Fourier amplitude and value distribution matched surrogate data, are measured. Across cortical areas, high node degree is associated with a shift towards lower frequency activity and, compared to surrogate data, clearer saturation to a lower correlation dimension, suggesting presence of non-linear structure. An attempt to recapitulate this relationship in a network of single-transistor oscillators is made, based on a diffusive ring (n = 90) with added long-distance links defining four extended hub regions. Similarly to the brain data, it is found that oscillators in the hub regions generate signals with larger low-frequency cycle amplitude fluctuations and clearer saturation to a lower correlation dimension compared to surrogates. The effect emerges more markedly close to criticality. The homology observed between the two systems despite profound differences in scale, coupling mechanism and dynamics appears noteworthy. These experimental results motivate further investigation into the heterogeneity of cortical non-linear dynamics in relation to connectivity and underline the ability for small networks of single-transistor oscillators to recreate collective phenomena arising in much more complex biological systems, potentially representing a future platform for modelling disease-related changes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Constant Frequency ZVS PWM Converter

In this paper, a simple yet novel buck or boost adaptive zero-voltage switching (ZVS) converter topology is proposed for soft switching pulse-width modulation (PWM) dc / dc converters. The converter is designed for the high switching frequency that can achieve high efficiency by reducing switching losses for the entire load range at low and high power. Besides, the output at the load terminals is maintained by a PWM signal at a fixed switching frequency, a phase shift signal between converter ports (legs) controls the system circulating current in order to provide the ZVS condition in all load conditions. With the proposed controller, the converter, thus, is suitable for high switching frequency and high-power applications with the small volume. The proposed dc / dc converter operation is analyzed, designed, and confirmed by simulation results for 240 V input, 400 V / 5 A output, and 200 kHz operating frequency at full load.

Asa, Erdem↗
DOE OSTI2016

A Novel Technology for Complex Rheological Measurements - 16471

As the UK nuclear industry embarks on a second phase of nuclear power generation, the industry is faced with numerous sludge and slurry challenges associated with the decommissioning and clean-up of historical nuclear sites. The remediation of Sellafield, the largest nuclear site in the UK, is anticipated to cost GBP 53 bn over the next 100 years. Substantial cost is associated with the clean-up, transfer and safe storage of legacy particulate wastes encountered in ponds, silos, highly active storage tanks and many more large tanks on site. To develop suitable design strategies for the mobilization and transfer of sludge, the rheology of the sludge should be accurately determined. The current work demonstrates the use of a Quartz Crystal Microbalance to measure sludge rheology, specifically the shear yield stress. The device is simple to operate with no mechanical parts, small and portable enabling deployment into limited access areas, and eliminates the need for operator sampling and laboratory measurement. The measurement principle relates to the resonance frequency and motional resistance of a piezo-electric sensor as the sensor is submerged in the desired test material. The air-to-sample frequency and resistance shifts are shown to correlate with the shear yield stress of the suspension as measured by conventional vane viscometry. As the particle network stiffens (increased yield stress), the sensor motional resistance and its resonant frequency become more positive. These characteristic responses and their correlation to the shear yield stress have been confirmed for a range of particle suspensions. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Terminal Hydride Species in [FeFe]‐Hydrogenases Are Vibrationally Coupled to the Active Site Environment

Abstract A combination of nuclear resonance vibrational spectroscopy (NRVS), FTIR spectroscopy, and DFT calculations was used to observe and characterize Fe−H/D bending modes in Cr HydA1 [FeFe]‐hydrogenase Cys‐to‐Ser variant C169S. Mutagenesis of cysteine to serine at position 169 changes the functional group adjacent to the H‐cluster from a ‐SH to ‐OH, thus altering the proton transfer pathway. The catalytic activity of C169S is significantly reduced compared to that of native Cr HydA1, presumably owing to less efficient proton transfer to the H‐cluster. This mutation enabled effective capture of a hydride/deuteride intermediate and facilitated direct detection of the Fe−H/D normal modes. We observed a significant shift to higher frequency in an Fe−H bending mode of the C169S variant, as compared to previous findings with reconstituted native and oxadithiolate (ODT)‐substituted Cr HydA1. On the basis of DFT calculations, we propose that this shift is caused by the stronger interaction of the ‐OH group of C169S with the bridgehead ‐NH‐ moiety of the active site, as compared to that of the ‐SH group of C169 in the native enzyme.

Pham, Cindy C.↗
DOE OSTI2021

From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis

Quantum chemistry in the form of density functional theory (DFT) calculations is a powerful numerical experiment for predicting intermolecular interaction energies. However, no chemical insight is gained in this way beyond predictions of observables. Energy decomposition analysis (EDA) can quantitatively bridge this gap by providing values for the chemical drivers of the interactions, such as permanent electrostatics, Pauli repulsion, dispersion, and charge transfer. These energetic contributions are identified by performing DFT calculations with constraints that disable components of the interaction. This review describes the second-generation version of the absolutely localized molecular orbital EDA (ALMO-EDA-II). The effects of different physical contributions on changes in observables such as structure and vibrational frequencies upon complex formation are characterized via the adiabatic EDA. Example applications include red- versus blue-shifting hydrogen bonds; the bonding and frequency shifts of CO, N 2 , and BF bound to a [Ru(II)(NH 3 ) 5 ] 2 + moiety; and the nature of the strongly bound complexes between pyridine and the benzene and naphthalene radical cations. Additionally, the use of ALMO-EDA-II to benchmark and guide the development of advanced force fields for molecular simulation is illustrated with the recent, very promising, MB-UCB potential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

A self-consistent regime of generation of terahertz radiation by an optical pulse with a tilted intensity front

We derived a self-consistent system of nonlinear wave equations describing the terahertz generation in dielectric uniaxial crystals by optical pulsed radiation with a tilted wavefront. The numerical analysis of the system of equations showed that the generation of a broadband one-period terahertz signal is accompanied by a red shift of the carrier frequency of the optical pulse, the magnitude of the shift being proportional to the pulse intensity. The generation efficiency with respect to energy reached a maximum at a certain distance of propagation in the crystal, after which the efficiency decreased. A satisfactory agreement was obtained between theoretical calculations and experimental data of other investigations. (generation of terahertz radiation)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Asymmetric wave transmission in a diatomic acoustic/elastic metamaterial

Asymmetric acoustic/elastic wave transmission has recently been realized using nonlinearity, wave diffraction, or bias effects, but always at the cost of frequency distortion, direction shift, large volumes, or external energy. Based on the self-coupling of dual resonators, we propose a linear diatomic metamaterial, consisting of several small-sized unit cells, to realize large asymmetric wave transmission in low frequency domain (below 1 kHz). The asymmetric transmission mechanism is theoretically investigated, and numerically verified by both mass-spring and continuum models. This passive system does not require any frequency conversion or external energy, and the asymmetric transmission band can be theoretically predicted and mathematically controlled, which extends the design concept of unidirectional transmission devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Analysis and Management of Microphonics in Operational SRF Cavities With Bandwidths of approximately 10 Hz

Superconducting Radio Frequency Cavity detuning can be due to several effects. These effects include helium pressure variations, vibrations driven by external narrow band sources such as HVAC motors, cooling water systems, tuner motor operation, cryogenic system machinery, and occasionally cryogenic system instabilities such as thermo-acoustic oscillations. They can also be driven by broadband white or pink noise which, in general, will excite the resonant modes of the structure. All of these affect the cavity resonant frequency. Variations that occur at frequencies above a few tenths of a Hertz are considered microphonics. CEBAF 0.7 m C100 cavities operated at 1500 MHz with 20 Hz bandwidths, changes in cavity lengths on the order of 10 nm are sufficient to shift the cavity frequency by more than one bandwidth. Jefferson Lab is the first lab to install and operate a large number of SRF cavities with relatively high loaded-Qs, 88 in CEBAF and 16 in the LERF (previously the FEL). Production was halted for several months after the first 3 production C100 cryomodules were built, and modifications were developed in order to reduce the background microphonics. Additionally, in the spring of 2016 we started a program to harden and damp the cryomodule interface structures in order to reduce the sensitivity to outside perturbations as well as to damp out the natural vibrational modes of the structures. This work will focus on the approaches and measurements that one should consider when designing a system in order to understand the modal nature of the structure, the measurement techniques for determining the extent of the microphonics, and the mitigations that can be implemented in order to reduce the effects of outside perturbances. Examples of results at various other institutions will also be presented.

Powers, Thomas↗
DOE OSTI2011

Measurement scheme for the Lamb shift in a superconducting circuit with broadband environment

Motivated by recent experiments on quantum mechanical charge pumping in a Cooper pair sluice, we present a measurement scheme for observing shifts of transition frequencies in two-level quantum systems induced by broadband environmental fluctuations. In contrast to quantum optical and related setups based on cavities, the impact of a thermal phase reservoir is considered. A thorough analysis of Lamb and Stark shifts within weak-coupling master equations is complemented by nonperturbative results for the model of an exactly solvable harmonic system. The experimental protocol to measure the Lamb shift in experimentally feasible superconducting circuits is analyzed in detail and supported by numerical simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

H irradiation effects on the GaAs-like Raman modes in GaAs{sub 1-x}N{sub x}/GaAs{sub 1-x}N{sub x}:H planar heterostructures

The GaAs-like longitudinal optical phonon frequency in two hydrogenated GaAs{sub 1-x}N{sub x}/GaAs{sub 1-x}N{sub x}:H microwire heterostructures—with similar N concentration, but different H dose and implantation conditions—has been investigated by micro-Raman mapping. In the case of GaAs{sub 0.991}N{sub 0.009} wires embedded in barriers where GaAs-like properties are recovered through H irradiation, the phonon frequency in the barriers undergoes a blue shift with respect to the wires. In GaAs{sub 0.992}N{sub 0.008} wires embedded in less hydrogenated barriers, the phonon frequency exhibits an opposite behavior (red shift). Strain, disorder, phonon localization effects induced by H-irradiation on the GaAs-like phonon frequency are discussed and related to different types of N-H complexes formed in the hydrogenated barriers. It is shown that the red (blue) character of the frequency shift is related to the dominant N-2H (N-3H) type of complexes. Moreover, for specific experimental conditions, an all-optical determination of the uniaxial strain field is obtained. This may improve the design of recently presented devices that exploit the correlation between uniaxial stress and the degree of polarization of photoluminescence.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Parametric coupling of lower hybrid wave with gyrating ion beam driven ion cyclotron instability in a plasma

A lower hybrid wave, launched into a tokamak for supplementary heating in the presence of neutral beam turned gyrating ion beam, is seen to excite some prominent channels of parametric decay. The beam driven deuterium cyclotron mode is further destabilized by the lower hybrid pump through the nonlinear 4-wave coupling, involving higher and lower frequency lower hybrid sidebands, when ω{sub 0}/k{sub 0z}v{sub 0z}=(1−ω{sub LH}{sup 2}/ω{sub 0}{sup 2}) , where ω{sub LH} is the lower hybrid frequency, ω{sub 0} and k{sub 0z} are the frequency and parallel wave number of the pump wave, and v{sub 0z} is the velocity of ion beam parallel to the magnetic field. The growth rate increases with parallel wave number of the ion-cyclotron mode. The pump is also susceptible to parametric upconversion into an upper sideband shifted by the frequency of the negative energy deuterium cyclotron mode. For typical parameters, the growth rate of this channel is around one fiftieth of deuterium cyclotron frequency and falls off with the transverse wave number of the mode.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Comment on “The Mössbauer rotor experiment and the general theory of relativity” [Ann. Physics 368 (2016) 258–266]

Highlights: •Our approach is considered from the viewpoint of arbitrary moving continuum. •Continuum characteristics are determined by a deformation tensor, a stress tensor, a strain velocity tensor, a spin tensor (Sing (1963)) and the first curvature vectors of the world lines of medium particles. •All these physical values are located on the hypersurfaces orthogonal to the world lines of medium particles and specify the “physical” space. •The time counting from the “physical” space permits to obtain the red shift of the frequency at the end of the tube that coincides with Corda result (Corda (2016)).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Design Optimization for Weighted Conduction Loss Minimization in a Dual-Active-Bridge-Based PV Microinverter

This manuscript presents a harmonic-superposition based frequency-domain approach for analysis and optimal design of a single-stage DAB-based DC-AC converter used in low-voltage DC to high voltage AC applications, such as PV microinverter. Specifically, two topological variations and correspondingly different modulation strategies involving up to four control variables (three phase shifts and switching frequency) are analyzed. Optimal trajectories of control variables are determined that result in minimized transformer RMS current at a given average power, while enforcing near-uniform ZVS. To make the design process holistic, an outer optimization loop is used to determine optimal values for the power transfer inductance (integrated as the transformer’s leakage inductance) and turns ratio, which minimize the weighted-average conduction loss contribution to the microinverter’s CEC efficiency. Based on the optimization analyses, a 400 W microinverter prototype is built and experimental results at one operating point are presented, achieving a measured efficiency of 92.8%.

14 SOLAR ENERGY↗
DOE OSTI2012

MEASURING THE JET POWER OF FLAT-SPECTRUM RADIO QUASARS

We use frequency-dependent position shifts of flat-spectrum radio cores to estimate the kinetic power of active galactic nucleus (AGN) jets. We find a correlation between the derived jet powers and AGN narrow-line luminosity, consistent with the well-known relation for radio galaxies and steep spectrum quasars. This technique can be applied to intrinsically weak jets even at high redshift.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

NMR relaxation of the orientation of single segments in semiflexible dendrimers

We study the orientational properties of labeled segments in semiflexible dendrimers making use of the viscoelastic approach of Dolgushev and Blumen [J. Chem. Phys. 131, 044905 (2009)]. We focus on the segmental orientational autocorrelation functions (ACFs), which are fundamental for the frequency-dependent spin-lattice relaxation times T{sub 1}(ω). We show that semiflexibility leads to an increase of the contribution of large-scale motions to the ACF. This fact influences the position of the maxima of the [1/T{sub 1}]-functions. Thus, going from outer to inner segments, the maxima shift to lower frequencies. Remarkably, this feature is not obtained in the classical bead-spring model of flexible dendrimers, although many experiments on dendrimers manifest such a behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

The enhancement in dielectric and magnetic property in Na and Mn co substituted lanthanum ferrite

Nanocrystalline solid solutions of La{sub 1-x}Na{sub x}Fe{sub 1-y}Mn{sub y}O{sub 3} (x=y=0.00 and 0.25) were prepared via modified Pechini route. No evidence of secondary or impurity phase has been detected up to the detection of error limit of high power X-ray diffractometer. Dielectric property of the samples has been investigated in the frequency range 100 Hz-4MHz at temperature ranging 300–450K. The value of relative permittivity (ε{sub r}) increases drastically and shows colossal dielectric response (∼10{sup 4}) by cosubstitution of Na and Mn as compared to pure LaFeO{sub 3}. Dielectric relaxation peak in loss tangent in both samples have been found and shift towards higher frequency region as temperature increases. Magnetization-Field (M-H) loop of the calcined sample have been recorded at room temperature (300K) at field ±60kOe. Magnetic property also enhanced by co substitution of Na and Mn. The change in Fe/Mn-O-Fe/Mn angle by co-substitution of Na and Mn in LaFeO{sub 3} and indirect exchange interaction between two different magnetic sub lattices Fe and Mn might be responsible for drastic change. Saturation/maximum magnetic moment increase ∼four times in LNFM25 (5.335emu/g) as compared to pure LaFeO{sub 3} (1.302emu/g).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗