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DOE OSTI2020

Scanning Probe Microscope to Map Thermal and Thermoelectric Properties of Combinatorial Materials

The combinatorial methodology offers a high-throughput process for developing radiation-resistant sensor materials for nuclear energy applications through the synthesis and screening of large numbers of compositions and processing conditions in a single process. The combinatorial materials fabrication coupled with an automated screening process enables us to identify the optimal materials composition and processing conditions that yield both desired properties and required irradiation resistance in the most efficient and economic manner. The report focuses on the development of scanning probe technique to map with high resolution the thermal conductivity, Seebeck coefficient and electrical conductivity of combinatory materials with gradient compositions, which has been a key challenge in combinatory materials science. The above three properties play important roles in many sensor materials for nuclear energy applications.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2017

Large structural modulations in the relaxor ferroelectric and intermediate state of strontium rich members (x>0.6) of the Sr{sub x}Ba{sub 1−x}Nb{sub 2}O{sub 6} (sbn) solid solution series

The amplitudes of the positional, occupational and adp modulations of sbn mixed crystals are strongly enhanced for high strontium contents. The increase of structural modulations is accompanied by reduced spontaneous electric polarization largely due to smaller off-center shifts of the niobium atoms. Beyond the room temperature ferroelectric – intermediate transition near x=0.77, anomal large U{sub 33} atomic displacement parameters of the niobium atoms indicate static disorder caused by loss of orientational coupling between residual shifts of Nb atoms in neighboring NbO{sub 6} octahedra. Change of satellite intensities show a reduction from two-dimensional to one-dimensional modulation which is not consistent with tetragonal symmetry. The pseudo-tetragonally twinned crystal structure of sbn82 was refined in the orthorhombic super-space group A2mm(½0γ)000. The apparent tetragonal symmetry of the other investigated sbn samples also seems to be due to pseudo tetragonal twinning with equal twin volumes. The modulations mainly consist of cooperatively tilted NbO{sub 6} octahedra and wave-like ordered incomplete occupation of the largest cation sites (Me2a and b) by Ba{sup 2+} and Sr{sup 2+}. Furthermore, the atomic displacement parameters of the Me2 sites are strongly modulated. - Graphical abstract: Satellite reflections and modulation coefficients in the solid solution series Sr{sub x}Ba{sub 1−x}Nb{sub 2}O{sub 6}. - Highlights: • The modulationed structures are refined for the whole composition range of sbn32–sbn82 in tetragonal and orthorhombic setting. • The amplitudes of positional, occupational and adp modulations increase strongly with the strontium content. • Evidence is presented that the sbn crystals are pseudo tetragonally twinned. • The ferroelectric–intermediate paraelectric transition is not accompanied by a change of symmetry. • Anomal adp of intermediate (non-ferroelectric) sbn82 indicate loss of coupling between off-center shifts of neighboring niobium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

A 3D-Printed Microresonator Based on the Quartz-Enhanced Photoacoustic Spectroscopy Sensor for Methane Detection

A 3D-printed microresonator based on a quartz tuning fork has been developed. The sensor performance is evaluated by detection of methane with a fiber-coupled distributed feedback diode laser. In combination with wavelength modulation spectroscopy, a minimum detectable concentration of 15.6 ppb by volume is achieved at atmospheric pressure with an 8-mW average optical excitation power and a lock-in amplifier time constant of 1 s, which corresponds to a 1σ normalized noise equivalent absorption coefficient of 5·10{sup –9} cm{sup –1}·W/Hz{sup 1/2}. An Allan variance analysis shows that the system has long-term stability and can serve as the basis for a portable gas analyzer. Approaches to improve the current sensor performance are also discussed. This design greatly reduces the time of manufacturing the microresonator.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Application of voltammetry for quantitative analysis of chromium in molten 2LiF-BeF 2 (FLiBe) salt

The electrochemical behavior of Cr 2+ in molten 2LiF-BeF 2 (FLiBe) salt at temperatures between 500 °C and 700 °C was studied using cyclic voltammetry (CV) and linear sweep voltammetry (LSV). LSV has been used to establish a stable reference electrode with the Be/Be 2+ couple. The ability to distinguish between common corrosion products, such as Cr2+ and Fe 2+ , with CV has been demonstrated using the Be/Be 2+ reference reaction. Methods for high-precision, in-situ quantitative measurement of Cr 2+ concentration are developed. Models for predicting the concentration of Cr 2+ and its diffusion coefficient are approximated by relating faradaic cathodic peak current density to Cr 2+ concentration at 600 °C and 650 °C. Here this study provides the basis for the development of a sensor for on-line quantification of corrosion products that improves understanding of materials performance in the molten FLiBe salt.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Poly(alkyl methacrylate) Brush-Grafted Silica Nanoparticles as Oil Lubricant Additives: Effects of Alkyl Pendant Groups on Oil Dispersibility, Stability, and Lubrication Property

This paper reports on the synthesis of a series of poly(alkyl methacrylate) brush-grafted, 23 nm silica nanoparticles (hairy NPs) and the study of the effect of alkyl pendant length on their use as oil lubricant additives for friction and wear reduction. The hairy NPs were prepared by surface-initiated reversible addition–fragmentation chain transfer polymerization from trithiocarbonate chain transfer agent (CTA)-functionalized silica NPs in the presence of a free CTA. We found that hairy NPs with sufficiently long alkyl pendant groups (containing >8 carbon atoms, such as 12, 13, 16, and 18 in this study) could be readily dispersed in poly(alphaolefin) (PAO), forming clear, homogeneous dispersions, and exhibited excellent stability at low and high temperatures as revealed by visual inspection and dynamic light scattering studies. Whereas poly(n-hexyl methacrylate) hairy NPs cannot be dispersed in PAO under ambient conditions or at 80 °C, interestingly, poly(2-ethylhexyl methacrylate) hairy NPs can be dispersed in PAO at 80 °C but not at room temperature, with a reversible clear-to-cloudy transition observed upon cooling. High-contact-stress ball-on-flat reciprocating sliding tribological tests at 100 °C showed significant reductions in both the coefficient of friction (up to 38%) and wear volume (up to 90% for iron flat) for transparent, homogeneous dispersions of hairy NPs in PAO at a concentration of 1.0 wt % compared with neat PAO. Finally, the formation of a load-bearing tribofilm at the rubbing interface was confirmed using scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Uncovering temperature-dependent exciton-polariton relaxation mechanisms in hybrid organic-inorganic perovskites

Hybrid perovskites have emerged as a promising material candidate for exciton-polariton (polariton) optoelectronics. Thermodynamically, low-threshold Bose-Einstein condensation requires efficient scattering to the polariton energy dispersion minimum, and many applications demand precise control of polariton interactions. Thus far, the primary mechanisms by which polaritons relax in perovskites remains unclear. In this work, we perform temperature-dependent measurements of polaritons in low-dimensional perovskite wedged microcavities achieving a Rabi splitting of ℏΩ Rabi = 260 ± 5 meV. We change the Hopfield coefficients by moving the optical excitation along the cavity wedge and thus tune the strength of the primary polariton relaxation mechanisms in this material. We observe the polariton bottleneck regime and show that it can be overcome by harnessing the interplay between the different excitonic species whose corresponding dynamics are modified by strong coupling. This work provides an understanding of polariton relaxation in perovskites benefiting from efficient, material-specific relaxation pathways and intracavity pumping schemes from thermally brightened excitonic species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Thin-film lithium niobate electro-optic terahertz wave detector

Here, the design, fabrication, and validation of a thin-film lithium niobate on insulator (LNOI) electro-optic (EO) time-domain terahertz (THz) wave detector is reported. LNOI offers unprecedented properties for the EO detection of freely propagating THz wave radiation pulses and transient electric fields because of the large EO coefficient of the material, engineering of the velocity matching of the THz wave and optical wave, and much reduced detector size. The proof-of-concept device is realized using thin-film lithium niobate optical waveguides forming a Mach–Zehnder interferometer with interferometer arms electrically poled in opposite directions. THz waves are coupled effectively to the fully dielectric device from free space without using antennas or plasmonics. The detection of THz waves with frequencies up to 800 GHz is successfully demonstrated. The detector allows for the detection of THz frequency electric fields up to 4.6 MV/m. The observed frequency response of the device agrees well with theoretical predictions.

47 OTHER INSTRUMENTATION↗

DOE OSTI2026

Applying Particle Swarm Optimization and Extended Kalman Filtering to Model Kaplan Generation Dynamics for Hydropower Systems

Variable renewable generation is increasing the need for hydropower plants to provide fast and flexible grid support, which places new demands on plant-level dynamic models used for monitoring, control, and operational decision-making. This need is especially important for hydroelectric systems, where turbine and generator dynamics are strongly coupled, nonlinear, and time-varying, making accurate real-time representation difficult. To address this problem, this paper develops a digital twin (DT) framework for a synchronous generator–Kaplan turbine system using an explicit separation of slow turbine dynamics and fast generator dynamics. The turbine subsystem is represented by a six-coefficient model, whose parameters are identified offline using particle swarm optimization, while the generator subsystem is updated online through an extended Kalman filter for real-time state and parameter estimation. These models are integrated within a closed-loop simulation that includes a proportional–integral–derivative–double-derivative governor and excitation system, allowing the DT to track plant behavior under realistic operating conditions. Unlike prior studies that treat turbine and generator modeling separately or rely mainly on simulated inputs, the proposed framework is validated using real operational data from a hydropower plant. Results show that the DT reproduces terminal voltage, active power, and reactive power with a normalized root mean square error of approximately 5%. This hybrid offline–online formulation constitutes the main contribution of the work, providing an adaptive and practically deployable DT for hydropower systems with direct relevance to control improvement, performance monitoring, and grid-support applications under high renewable penetration.

13 HYDRO ENERGY↗

NASA NTRS1979

T700 power turbine rotor multiplane/multispeed balancing demonstration

Research was conducted to demonstrate the ability of influence coefficient based multispeed balancing to control rotor vibration through bending criticals. Rotor dynamic analyses were conducted of the General Electric T700 power turbine rotor. The information was used to generate expected rotor behavior for optimal considerations in designing a balance rig and a balance technique. The rotor was successfully balanced 9500 rpm. Uncontrollable coupling behavior prevented observations through the 16,000 rpm service speed. The balance technique is practical and with additional refinement it can meet production standards.

Burgess, G.↗

NASA NTRS1990

Radiation of partially ionized atomic hydrogen

A nonlinear collisional-radiative model for determination of production of electrons, positive and negative ions, excited atoms, and spectral and continuum line intensities in stationary partially ionized atomic hydrogen is presented. Transport of radiation is included by coupling the rate equations for production of the electrons, ions, and excited atoms with the radiation escape factors, which are not constant but depend on plasma conditions. It is found that the contribution of the negative ion emission to the total continuum emission can be important. Comparison of the calculated total continuum emission coefficient, including the negative ion emission, is in good agreement with experimental results.

Soon, W. H.↗

NASA NTRS2008

Thermal Expansion Studies of Selected High Temperature Thermoelectric Materials

Radioisotope thermoelectric generators (RTGs) generate electrical power by converting the heat released from the nuclear decay of radioactive isotopes (typically plutonium-238) into electricity using a thermoelectric converter. RTGs have been successfully used to power a number of space missions and have demonstrated their reliability over an extended period of time (tens of years) and are compact, rugged, radiation resistant, scalable, and produce no noise, vibration or torque during operation. System conversion efficiency for state-of-practice RTGs is about 6% and specific power less than or equal to 5.1 W/kg. Higher specific power would result in more on-board power for the same RTG mass, or less RTG mass for the same on-board power. The Jet Propulsion Laboratory has been leading, under the advanced thermoelectric converter (ATEC) project, the development of new high-temperature thermoelectric materials and components for integration into advanced, more efficient RTGs. Thermoelectric materials investigated to date include skutterudites, the Yb14MnSb11 compound, and SiGe alloys. The development of long-lived thermoelectric couples based on some of these materials has been initiated and is assisted by a thermo-mechanical stress analysis to ensure that all stresses under both fabrication and operation conditions will be within yield limits for those materials. Several physical parameters are needed as input to this analysis. Among those parameters, the coefficient of thermal expansion (CTE) is critically important. Thermal expansion coefficient measurements of several thermoelectric materials under consideration for ATEC are described in this paper. The stress response at the interfaces in material stacks subjected to changes in temperature is discussed, drawing on work from the literature and project-specific tools developed here. The degree of CTE mismatch and the associated effect on the formation of stress is highlighted.

silicon germanium↗

NASA NTRS1984

Fault friction, regional stress, and crust-mantle coupling in southern California from finite element models

To determine the correct fault rheology of the Transverse Ranges area of California, a new finite element to represent faults and a mangle drag element are introduced into a set of 63 simulation models of anelastic crustal strain. It is shown that a slip rate weakening rheology for faults is not valid in California. Assuming that mantle drag effects on the crust's base are minimal, the optimal coefficient of friction in the seismogenic portion of the fault zones is 0.4-0.6 (less than Byerly's law assumed to apply elsewhere). Depending on how the southern California upper mantle seismic velocity anomaly is interpreted, model results are improved or degraded. It is found that the location of the mantle plate boundary is the most important secondary parameter, and that the best model is either a low-stress model (fault friction = 0.3) or a high-stress model (fault friction = 0.85), each of which has strong mantel drag. It is concluded that at least the fastest moving faults in southern California have a low friction coefficient (approximtely 0.3) because they contain low strength hydrated clay gouges throughout the low-temperature seismogenic zone.

Bird, P.↗

DOE OSTI2022

Measurement and QCD analysis of double-differential inclusive jet cross sections in proton-proton collisions at $\sqrt{s}$ = 13 TeV

A measurement of the inclusive jet production in proton-proton collisions at the LHC at $ \sqrt{s} $ = 13 TeV is presented. The double-differential cross sections are measured as a function of the jet transverse momentum p$_{T}$ and the absolute jet rapidity |y|. The anti-k$_{T}$ clustering algorithm is used with distance parameter of 0.4 (0.7) in a phase space region with jet p$_{T}$ from 97 GeV up to 3.1 TeV and |y| < 2.0. Data collected with the CMS detector are used, corresponding to an integrated luminosity of 36.3 fb$^{-1}$ (33.5 fb$^{-1}$). The measurement is used in a comprehensive QCD analysis at next-to-next-to-leading order, which results in significant improvement in the accuracy of the parton distributions in the proton. Simultaneously, the value of the strong coupling constant at the Z boson mass is extracted as α$_{S}$(m$_{Z}$) = 0.1170±0.0019. For the first time, these data are used in a standard model effective field theory analysis at next-to-leading order, where parton distributions and the QCD parameters are extracted simultaneously with imposed constraints on the Wilson coefficient c$_{1}$ of 4-quark contact interactions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Numerical Investigation of Desulfurization Kinetics in Gas-Stirred Ladles by a Quick Modeling Analysis Approach

A quick modeling analysis approach for predicting the slag-steel reaction and desulfurization kinetics in argon gas-stirred ladles has been developed in this study. The model consists of two uncoupled components: (i) a computational fluid dynamics (CFD) model for predicting the fluid flow and the characteristics of slag-steel interface, and (ii) a multicomponent reaction kinetics model for calculating the desulfurization evolution. The steel-slag interfacial area and mass transfer coefficients predicted by the CFD simulation are used as the processing data for the reaction model. Since the desulfurization predictions are uncoupled from the CFD simulation, the computational time of this uncoupled predictive approach is decreased by at least 100 times for each case study when compared with the CFD-reaction kinetics fully coupled model. The uncoupled modeling approach was validated by comparing the evolution of steel and slag compositions with the experimentally measured data during ladle metallurgical furnace (LMF) processing at Nucor Steel Tuscaloosa, Inc. Then, the validated approach was applied to investigate the effects of the initial steel and slag compositions, as well as different types of additions during the refining process on the desulfurization efficiency. The results revealed that the sulfur distribution ratio and the desulfurization reaction can be promoted by making Al and CaO additions during the refining process. It was also shown that by increasing the initial Al content in liquid steel, both Al oxidation and desulfurization rates rapidly increase. In addition, it was found that the variation of the initial Si content in steel has no significant influence on the desulfurization rate. Lastly, if the initial CaO content in slag is increased or the initial Al{sub 2}O{sub 3} content is decreased in the fluid-slag compositional range, the desulfurization rate can be improved significantly during the LMF process.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Constraining spectroscopic factors near the r -process path using combined measurements: Kr 86 ( d , p ) 87 Kr

Background: Current nuclear structure models indicate that the shell structure near the valley of stability, with well-established shell closures at N=50, for example, changes in very neutron-rich nuclei far from stability. Single-particle properties of nuclei away from stability can be probed in single-neutron (d,p) transfer reactions with beams of rare isotopes. The interpretation of these data requires reaction theories with various effective interactions. Often, approximations made to the final bound-state potential introduce a large uncertainty in the extracted single-particle properties, in particular the spectroscopic factor. Purpose: Mitigate this uncertainty using a combined measurement method to constrain the shape of the bound-state potential and to reliably extract the spectroscopic factor. Methods: The 2 H( 86 Kr,p) 87 Kr reaction was measured at 33 MeV/u at the National Superconducting Cyclotron Laboratory (NSCL) as a test of the combined method. The reaction protons were detected with the Oak Ridge Rutgers University Barrel Array (ORRUBA) of position sensitive silicon strip detectors, the first implementation of ORRUBA coupled to the S800 spectrograph with fast beams at NSCL. Results: These measurements at 33 MeV/u are combined with previous studies of the 86 Kr(d,p) reaction at 5.5 MeV/u to demonstrate a successful case of the combined method to constrain the shape of the single-particle potential and deduce asymptotic normalization coefficients and spectroscopic factors. In particular, the single-particle asymptotic normalization coefficient for the ground state of 87 Kr was constrained to b d5/2 =6.46$^{+1.12}_{–0.57}$ fm –1/2 , and therefore the deduced spectroscopic factor is S=0.44$^{+0.09}_{–0.13}$ with uncertainties dominated by experimental statistics. Conclusions: By combining measurements at two very different beam energies, single-particle asymptotic normalization coefficients, at least for low angular momentum transfers, can be constrained. Thus, spectroscopic factors can be deduced with uncertainties dominated by experimental uncertainties, rather than limited knowledge of bound-state potential parameters.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Hybrid renewable energy systems: the value of storage as a function of PV-wind variability

As shares of variable renewable energy (VRE) on the electric grid increase, sources of grid flexibility will become increasingly important for maintaining the reliability and affordability of electricity supply. Lithium-ion battery energy storage has been identified as an important and cost-effective source of flexibility, both by itself and when coupled with VRE technologies like solar photovoltaics (PV) and wind. In this study, we explored the current and future value of utility-scale hybrid energy systems comprising PV, wind, and lithium-ion battery technologies (PV-wind-battery systems). Using a price-taker model with simulated hourly energy and capacity prices, we simulated the revenue-maximizing dispatch of a range of PV-wind-battery configurations across Texas, from the present through 2050. Holding PV capacity and point-of-interconnection capacity constant, we modeled configurations with varying wind-to-PV capacity ratios and battery-to-PV capacity ratios. We found that coupling PV, wind, and battery technologies allows for more effective utilization of interconnection capacity by increasing capacity factors to 60%–80%+ and capacity credits to close to 100%, depending on battery capacity. We also compared the energy and capacity values of PV-wind and PV-wind-battery systems to the corresponding stability coefficient metric, which describes the location-and configuration-specific complementarity of PV and wind resources. Our results show that the stability coefficient effectively predicts the configuration-location combinations in which a smaller battery component can provide comparable economic performance in a PV-wind-battery system (compared to a PV-battery system). These PV-wind-battery hybrids can help integrate more VRE by providing smoother, more predictable generation and greater flexibility.

14 SOLAR ENERGY↗

NASA NTRS1972

Response of convectively controlled burning to nonlinear disturbances.

A process where energy release rate is proportional to the square root of the Reynolds number of a burning particle or surface is used to demonstrate some distinctive dynamic properties of a disturbed convectively controlled burning process. The instantaneous energy release rates caused by assumed periodic flow field disturbances are numerically evaluated and examined. Correlation coefficients which express the energy released in-phase with the pressure disturbance are evaluated and analytical solutions for these coefficients are derived. The response of the process is shown to be highly sensitive to the harmonic distortion of the disturbance. For some disturbances the energy released in-phase with the pressure disturbance is an order of magnitude larger than that for linear (sinusoidal) disturbances. The results show that harmonic distortion increases the coupling between the burning process and the flow field. This amplifying effect of harmonic distortion is suppressed when a disturbance becomes steep-fronted; therefore, steepening can act to limit the equilibrium amplitudes in disturbed systems. Amplification is also suppressed when the velocity disturbance is phase shifted with respect to the pressure disturbance or when the process is exposed to a high steady velocity.

Heidmann, M. F.↗

NASA NTRS1987

The potential impact on atmospheric ozone and temperature of increasing trace gas concentrations

The response of the atmosphere to emission of chlorofluorocarbons and other chlorocarbons and to increasing concentrations of other radiatively active trace gases is calculated using a coupled, one-dimensional, time-dependent chemical-radiative-transport model. The model predicts future changes in the ozone content and in the temperature based on several possible time-dependent scenarios of future atmospheric emissions. The sensitivity of the atmospheric responses to the values adopted for parameters such as the eddy diffusion coefficient for vertical transport and the atmospheric budget of nitrogen oxides is estimated and discussed.

Brasseur, Guy↗