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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

RELAP-7 Application and Enhancement for FLEX Strategies and ATF Behavior under Extended Loss of AC Power Conditions

This report summarizes the results of a three-year research project sponsored by the U.S. Department of Energy (DOE) Nuclear Energy University Program (NEUP) to enhance and apply the RELAP-7 code by adding and improving several important components (e.g., a mechanistic Reactor Core Isolation Cooling (RCIC) system model) for thermal hydraulic studies of LWRs under ELAP conditions and evaluating the time available for transition to portable FLEX equipment. The project team included University of Massachusetts–Lowell, The Ohio State University, Texas A&M University, Idaho National Laboratory and Oak Ridge National Laboratory. In the Fukushima accident, it was found that the RCIC system played a crucial role in delaying core meltdown by almost three days in Fukushima Daiichi Unit 2, because of self-regulated operation of the steam driven RCIC turbine-pump injection system. Steam flow in the convergent-divergent nozzles of the RCIC Terry turbine is two-phase non-equilibrium transonic flow with homogenous nucleation condensation. To more accurately predict the dynamic process and behavior of the transonic compressible steam flow, a one-dimensional transient two-phase analytical model is presented. A simplified four-fluid model was employed in the present work with the consideration of four separate fluid fields: vapor, liquid film, entrained droplets and condensed droplets. The mass, momentum and energy interactions between the fluids were considered and modeled. An extended seven-equation non-equilibrium critical flow model was developed to obtain the critical pressure and velocities of each phase at the nozzle throat. To predict the wetness in the divergent section, a mechanistic nucleation condensation model was integrated in the nozzle analysis model, considering the generation and consequent growth of droplets. The governing differential equations on a staggered grid were discretized using the second-order Lax-Wendroff scheme with a flux limiter, and the Semi-Implicit Method for Pressure-Linked Equation (SIMPLE) algorithm was employed to solve the discrete linear system. To demonstrate the predictability and reliability of the physical models and the numerical method proposed in the present work, three representative nozzles were modeled and simulated. The results show good agreement with the available experimental data, even for condensation shock. Then, the 1D nozzle model was employed to obtain nozzle flow tables of the Terry turbine nozzle for different working pressures which can cover the operation pressure range of the RCIC system. A mechanistic RCIC turbine-pump system model was developed and implemented in the system code TRACE to simulate dynamic responses of the RCIC system under Beyond Design Basis Accident (BDBA) conditions. The turbine-pump governing equations are based on the control volume approach of the angular momentum balance. The physics based mechanistic RCIC model was developed using the TRACE control system components (i.e., signal variables, control blocks, and tables), and incorporated into a TRACE boiling water reactor (BWR) model. The TRACE model in this report has a detailed nodalization of the reactor pressure vessel (RPV), and all of the major flow paths and system components, including the safety relief valves (SRVs) and the containment suppression pool and drywell. Based on the nozzle flow tables generated from the 1D nozzle model developed, the turbine drive torque can be calculated from table lookup. Since the detailed specifications of the RCIC pump are unavailable, the homologous curves for a Bingham pump were used in the current pump component. A station black-out (SBO) accident test problem was selected to demonstrate the TRACE RCIC model. The short-term SBO simulations were performed for two cladding materials: Zircaloy and FeCrAl, to demonstrate the effect of the accident tolerant fuel cladding on fuel heat-up under BDBA accident conditions. The wetwell plays a vital safety role in SBO and other BWR accident scenarios in that it can reduce containment pressure and supply additional core make-up water. The suppression pool temperature distribution has a very large impact on both RPV and containment pressure. Thus, another novel contribution of the project comes mainly from an improved, systems-level wetwell model which can capture buoyancy-induced thermal stratification effects due to steam injection and condensation. A two-zone stratified wetwell model has been implemented in RELAP-7 and some results from that model are presented. This wetwell model is capable of simulating thermal stratification due to a low steam mass injection rate. With a low mass flow rate, the model assumes that all the steam condenses within the pipe and the resulting plume can be approximated with a purely buoyant, heat-source driven model. The wetwell model developed with these assumptions is adequate to simulate slow transients such as extended SBO transients.

42 ENGINEERING↗
DOE OSTI2026

Quantifying the Impact of Metal Population Distribution in MFI-Supported Mo Catalysts for Methane Dehydroaromatization

Precise evaluation of intrinsic kinetic behavior in Mo/MFI catalysts for methane dehydroaromatization (MDA) is confounded by variations in Mo dispersion and speciation, which are influenced by metal loading and zeolite acidity. This work advances the utility of H 2 -temperature programmed reduction (H 2 -TPR) for characterizing Mo/MFI catalysts by enabling quantitative comparison of MoO x populations distinguished by reduction behavior and linked to initial catalytic performance. A comprehensive H 2 reduction pathway is established through systematic H 2 - TPR studies varying catalyst composition (1–10 wt % Mo, Si/Al = 15, 40, ∞), supplemented by UV-Raman spectroscopy, X-ray powder diffraction, N 2 physisorption, NH 3 -TPD, and advanced spectroscopic analysis (in situ XAS with principal component analysis/multivariate curve resolution—alternating least squares). Two low-temperature H 2 -TPR regions capture distinct Mo populations undergoing initial Mo(VI)→Mo(IV) reduction: a lower-temperature population (Mo-RI) associated primarily with highly dispersed, anchored MoO x species expected to predominantly reside within MFI channels, and a higher-temperature population (Mo-RII) corresponding to a broader set of MoO x species that becomes increasingly bulk-like/extrazeolitic at higher Mo loading. Quantification of these populations provides practical, kinetically relevant descriptors for comparing initial MDA rates across catalysts with varying Mo loading, Si/Al ratio, and MoO x heterogeneity. Application of lower-temperature Mo-RI estimates to kinetic measurements reveals a minimum threshold of ∼0.12 × 10 –3 mol Mo-RI/g cat , above which initial forward benzene rates normalized to this population converge despite differences in metal loading and zeolite Brønsted acidity. This threshold coincides with a transition toward a common C 2 -mediated benzene-forming regime, as indicated by approach-to-equilibrium analysis of methane-to-ethane, ethane-to-ethylene, and ethylene-to-benzene reaction steps. Above this threshold, normalized initial benzene rates are nearly invariant with increasing Mo-RII/Mo-RI population ratio, indicating that excess Mo-RII populations, including bulk-like/extrazeolitic MoO x domains present at higher loading, do not measurably suppress benzene formation associated with anchored and mostly channel-confined Mo population under the initial-rate conditions examined.

Mo/MFI↗
DOE OSTI2015

Turning statistical physics models into materials design engines

Despite the success statistical physics has enjoyed at predicting the properties of materials for given parameters, the inverse problem, identifying which material parameters produce given, desired properties, is only beginning to be addressed. Recently, several methods have emerged across disciplines that draw upon optimization and simulation to create computer programs that tailor material responses to specified behaviors. However, so far the methods developed either involve black-box techniques, in which the optimizer operates without explicit knowledge of the material's configuration space, or require carefully tuned algorithms with applicability limited to a narrow subclass of materials. Here we introduce a formalism that can generate optimizers automatically by extending statistical mechanics into the realm of design. The strength of this approach lies in its capability to transform statistical models that describe materials into optimizers to tailor them. Here, by comparing against standard black-box optimization methods, we demonstrate how optimizers generated by this formalism can be faster and more effective, while remaining straightforward to implement. The scope of our approach includes possibilities for solving a variety of complex optimization and design problems concerning materials both in and out of equilibrium.

36 MATERIALS SCIENCE↗
DOE OSTI2016

RELAP-7 Pressurizer Component Development Updates

RELAP-7 is a nuclear systems safety analysis code being developed at the Idaho National Laboratory (INL). RELAP-7 development began in 2011 to support the Risk Informed Safety Margins Characterization (RISMC) Pathway of the Light Water Reactor Sustainability (LWRS) program. The overall design goal of RELAP-7 is to take advantage of the previous thirty years of advancements in computer architecture, software design, numerical methods, and physical models in order to provide capabilities needed for the RISMC methodology and to support nuclear power safety analysis. The code is being developed based on Idaho National Laboratory’s modern scientific software development framework – MOOSE (the Multi-Physics Object-Oriented Simulation Environment). The initial development goal of the RELAP-7 approach focused primarily on the development of an implicit algorithm capable of strong (nonlinear) coupling of the dependent hydrodynamic variables contained in the 1-D/2-D flow models with the various 0-D system reactor components that compose various boiling water reactor (BWR) and pressurized water reactor nuclear power plants (NPPs). As part of the efforts to expand the capability for PWR simulation, an equilibrium single-region pressurizer model has been implemented in RELAP-7. The pressurizer component can simulate pressure and water level change through insurge, spray, and heating processes. Two simple tests – one for insurge process and another for outsurge process – have been reported to demonstrate and verify the functions of the pressurizer model. The typical single-phase PWR system model presented in the first RELAP-7 milestone report has been updated, as part of system level test for the new pressurizer model. The updated PWR system model with the pressurizer component can be used for more realistic transient simulations. The addition of the equilibrium single-region pressurizer model represents the first step of developing a suite of pressurizer models with different levels of fidelities. Non-equilibrium two-region two-zone model and non-equilibrium five-region three zone model will be implemented in the near future. Cross comparison and validation will be pursued when higher fidelity pressurizer models are completed.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2019

Data from: Ecosystem carbon exchange on conversion of Conservation Reserve Program grasslands to annual and perennial cropping systems

Land use changes into and out of agricultural production may substantially influence ecosystem carbon (C) balance for many years. We examined ecosystem C balances for eight years after the conversion of 22 year-old Conservation Reserve Program (CRP) grasslands and formerly tilled agricultural fields (AGR) to annual (continuous no-till corn) and perennial (switchgrass and restored prairie) cropland. An unconverted CRP field (CRP-Ref) was maintained as a historical reference. Ecosystem C balance was assessed using adjusted net ecosystem carbon exchange (NEEadj) calculated by adding C removed in harvested biomass to NEE measured using eddy covariance method. The cumulative NEEadj of the corn and perennial systems on former CRP fields showed that these systems were a net C source to the atmosphere over the 8-year period while on former AGR fields, the perennial systems were net C sinks and the corn system near-neutral. The CRP-Ref was near neutral until a drought year when it became a net source. The corn system on the CRP field will likely reach a new lower soil C equilibrium at least 14 years after conversion but will never regain the C lost upon conversion under current no-till management with residue partially removed. On the other hand, the perennial systems could fully regain in ~14 years the C lost following conversion. The cumulative NEEadj of the corn systems exhibited a higher C emission than did the perennial systems within the same land use histories, reflecting the dominant role of crop type and management in agricultural ecosystem C balance. Results suggest that converting croplands to grasslands results in immediate C gains whereas converting grasslands to croplands results in permanent (no-till corn with partial residue removal) or temporary (perennial herbaceous crops) net C loss to the atmosphere. This has a significant implications for global climate change mitigation where biomass production from annual and perennial crops is promoted to avoid fossil-fuel C emissions (biofuel) or to remove CO2 from the atmosphere (bioenergy C capture and storage).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Community Based Data of Uranium Adsorption onto Quartz

This data upload includes a compilation of experiments for quantifying uranium adsorption onto quartz. The provided .csv file has been compiled from the literature in a findable, accessible, interoperable, reusable (FAIR) data format. This was accomplished using the Lawrence Livermore National Laboratory Surface Complexation Database Converter (SCDC) code written in the R programming language (free licensing available at https://ipo.llnl.gov/technologies/software/llnl-surface-complexation-database-converter-scdc). This constitutes all current data compiled on uranium-quartz interactions in the L-SCIE (LLNL Surface Complexation/Ion Exchange) database (as of 02/28/2022). This data was used to develop surface complexation models that fit the global community dataset (https://doi.org/10.1021/acs.est.1c07109). The FAIR-formatted dataset also enables the implementation of alternative machine-learning approaches that can be explored in the future.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

OSCEF: The Open-Source CIM-EARTH Framework User Manual for Version 1.0

Computable general equilibrium (CGE) models are used when studying the impacts of economic activity on climate change and vice versa. These models typically include many countries, each endowed with different amounts of labor and natural resources; the commodities produced by those countries; and international trade and transportation of the commodities among the countries. These models are extended to account for the greenhouse gases emitted from burning fossil fuels. The Open-Source CIM-EARTH Framework (OSCEF) is an open-source framework for formulating large-scale CGE models based on the CIM-EARTH architecture. OSCEF Version 1.0 includes basic processing of social accounting matrices (SAMs), which contain critical input data for CGE models. Section 2 provides a quick installation guide OSCEF and the third-party libraries, as well as execution of the OSCEF test suite and use cases. Section 3 describes the SAM data format and Section 4 highlights the design and usage of a few key application programming interfaces (APIs) in OSCEF.

Choi, Sou-Cheng T.↗
DOE OSTI2015

Dissociation of glucocerebrosidase dimer in solution by its co-factor, saposin C

Mutations in the gene for the lysosomal enzyme glucocerebrosidase (GCase) cause Gaucher disease and are the most common risk factor for Parkinson disease (PD). Analytical ultracentrifugation of 8 μM GCase shows equilibrium between monomer and dimer forms. However, in the presence of its co-factor saposin C (Sap C), only monomer GCase is seen. Isothermal calorimetry confirms that Sap C associates with GCase in solution in a 1:1 complex (K d = 2.1 ± 1.1 μM). Saturation cross-transfer NMR determined that the region of Sap C contacting GCase includes residues 63–66 and 74–76, which is distinct from the region known to enhance GCase activity. Because α-synuclein (α-syn), a protein closely associated with PD etiology, competes with Sap C for GCase binding, its interaction with GCase was also measured by ultracentrifugation and saturation cross-transfer. Unlike Sap C, binding of α-syn to GCase does not affect multimerization. However, adding α-syn reduces saturation cross-transfer from Sap C to GCase, confirming displacement. To explore where Sap C might disrupt multimeric GCase, GCase x-ray structures were analyzed using the program PISA, which predicted stable dimer and tetramer forms. In conclusion, for the most frequently predicted multimer interface, the GCase active sites are partially buried, suggesting that Sap C might disrupt the multimer by binding near the active site.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Extreme Temperature Sample Environment for Materials Research Using Neutron Scattering

Extreme temperatures and non-equilibrium materials are both central to Department of Energy’s (DOE) mission of addressing grand challenges in emerging energy and advanced materials technologies. The goal of this project is to develop and perfect a system for studying materials in extreme and non-equilibrium conditions using neutron scattering. Neutron scattering has many advantages in the study of materials structure including the ability to use isotopic substitution to determine partial structure factors. When used at a pulsed neutron source, the potential for event-based detection can enable a stroboscopic technique to interrogate very short lived metastable states in supercooled liquids. The work performed in this Phase I project included: (i) literature reviews and discussions with beamline scientists to establish key requirements for the instrument, (ii) laboratory-based research at Materials Development, Inc. (MDI) to test design concepts, modify control software and model designs, (iii) feasibility experiments and measurements on a prototype sample at the Spallation Neutron Source, and (iv) analysis of the results and design of the proposed Phase II instrument. The results of the work show that the proposed approach is viable and provides a strong basis for the Phase II instrument design and Phase III commercialization. MDI participated in the DOE Commercialization Assistance Program with the Larta Institute (Larta) to accelerate commercial sales of the instruments. The market research identified a served available market of ~13M including sales to beamlines, university research laboratories, and industrial glass and materials businesses. Over the ca. 10 year product life cycle, MDI expects to sell instruments with a cumulative net present value profit of approximately 5M.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

Materials Irradiation Facility (MIF) at the High Flux Isotope Reactor (HFIR)

The Material Irradiation Facility (MIF) at the Oak Ridge National Laboratory (ORNIL) High Flux Isotope Reactor (HIFR) controls and monitors instrumented irradiation experiments for materials and fuel research. In 2013 ORNIL founded a Laboratory Directed Research and Development project to reinvigorate the use of instrumented experiments by redesigning MIF to enhance its capabilities. MIF improvements include an updated and more sophisticated experiment monitoring system, a modular design allowing easier addition of simultaneous experiments, and features that allow rapid incorporation of additional instrumentation Interest in materials and fuel irradiation has increased significantly over the last decade. Much of this interest is related to investigating the performance of advanced materials for fusion environments, designing and developing improved fuel and cladding materials, and examining material characteristics and behavior under irradiation conditions. At ORNL, the irradiation engineering team has more than 60 years of experience designing and fabricating various types of irradiation experiments. Rabbit capsule experiments are small scale and relatively inexpensive. These capsules are typically designed to be irradiated in the flux-trap region of the core. Full-length target capsules are larger scale and could be either instrumented or non-instrumented. These more complicated capsules can be irradiated in any of the experiment facilities at HFIR. Instrumented experiment irradiation provides significant advantages for researchers. The unique advantage is that the researcher can monitor and acquire in situ data and change capsule operating conditions in real time during the irradiation. This capability enables tight control of desired experimental conditions so that they match the design specifications throughout the irradiation. Also, the experiment conditions (e.g., temperature and pressure) can be altered during the test, enabling significant flexibility and the ability to collect considerably more data from a single experimental capsule. This capability allows measurement of a variety of material properties (conductivity, fission product composition, etc.) that otherwise would only be available upon post-irradiation examination, where non-equilibrium conditions brought on by irradiation do not exist. The data generated by these experiments contribute significantly to the understanding of material behavior under irradiation. MIF is an experimental platform that can host fully instrumented and monitored experiments in a high neutron flux environment. Its primary functions are to provide clean inert gas (helium, neon, argon) to experiments at controlled pressures and flows, monitor irradiation conditions (typically temperatures and pressures) during irradiation, and monitor effluent gases from experiments. This facility allows monitoring of chemical processes during a fueled irradiation, where this becomes important for detecting fuel failures. This paper reports the efforts towards reestablishing the value of HFIR for instrumented irradiation experiments and the improvements to MIF that ultimately reduce the costs of instrumented irradiation. This project advances ORNL materials capabilities to new levels by providing a state-of-the art, robust and flexible facility that can be expanded as customer requirements change, while supporting the goals of the fusion, advanced fuels, and structural materials programs. (authors)

42 ENGINEERING↗
DOE OSTI2024

Development of a Computational Framework for Multiphysics Multiphase Species Tracking using NEAMS Tools

This report implements a high-fidelity multiphysics modeling framework using the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program tools to track isotopic species in Molten Salt Reactors (MSRs), with a specific focus on the 91-depletion chain within the Molten Salt Reactor Experiment (MSRE). The model integrates neutronics, thermal-hydraulics, depletion, and thermochemistry to simulate the production, transport, and phase transitions of isotopes under steady-state and transient conditions. The main findings reveal that isotopes such as bromine-91 largely remain in the liquid phase, while others, including krypton-91and yttrium-91, transition to the gas phase, significantly influencing the reactor’s radiological source term. The study also shows that during transients, like a reactivity insertion transient, rapid void formation and the expansion of the liquid-gas interface led to substantial transfers of dissolved isotopes into the gas phase, altering isotope distribution and largely increasing the source term in the off-gas system. Additionally, the research highlights that short-lived isotopes dominate the initial off-gas response during transients, while longer-lived isotopes determine the equilibrium state, underscoring the necessity of dynamic simulations for accurate species tracking and reactor safety analysis. The developed methodology will be applied in the future to the tracking of a larger number of species and introduce other species tracking mechanisms, such as deposition and plating.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

SU-E-T-506: Intercomparison Study On Small Field Output Factor Measurements

Purpose In radiotherapy, uncertainties due to small field measurements (SFM) introduce systematic errors to the treatment process and the development of new dosimeters for quality assurance programs is a challenge. In this work we analyze the behavior of seven detectors measuring output factors of 6MV photon beam. Methods The dosimeters employed are: a single cristal diamond detector (SCCD) developed at the University of Rome Tor Vergata, a silicon diode developed within the project MAESTRO, a IBA Razor silicon diode, A1SL and A26 Exradin ion chambers, an EBT3 Gafchromic film and the Exradin W1 Scintillator.Diamond sensitive volume is a cylinder 2.2mm in diameter and 1μm thick. MAESTRO diode is 2×2mm2 active area. Razor sensitive volume is a cylinder 0.6 mm in diameter and 0.02 mm thick. A16 and A1Sl have a collecting volume of 0,015cc and 0,053cc. The W1 is an optical fiber with an active volume of 0.002cc. All measurements were performed in a water phantom, with detector positioned at the isocenter (SSD=90cm, d=10cm), MAESTRO diode being sandwiched in solid water to obtain an equivalent experimental setup. Results These measurements are challenging due to the absence of charged particle equilibrium conditions, detector size and positioning problems. They are in good agreement among each other, especially GAF, Razor, W1 and SCDD. Maximum deviations reported are related to the field 0.8×0.8cm2 for MAESTRO and chambers data with respect to EBT3: around 15% (A1SLvsEBT3), 16% (MAESTROvsEBT3). Razor and W1 show a deviation around 3% with respect to SCDD. Conclusion In this work measurements made with a variety of detectors are compared. These study show the possibility to choose different detectors for SFM and that smaller ion chambers are still not competitive with solid state detectors. Silicon, diamond and optical fiber dosimeters show a similar behavior with minor discrepancies for the smallest field.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Does Risk Aversion Affect Transmission and Generation Planning? A Western North America Case Study

Here, we investigate the effects of risk aversion on optimal transmission and generation expansion planning in a competitive and complete market. To do so, we formulate a stochastic model that minimizes a weighted average of expected transmission and generation costs and their conditional value at risk (CVaR). We also show that the solution of this optimization problem is equivalent to the solution of a perfectly competitive risk-averse Stackelberg equilibrium, in which a risk-averse transmission planner maximizes welfare after which risk-averse generators maximize profits. Furthermore, this model is then applied to a 240-bus representation of the Western Electricity Coordinating Council, in which we examine the impact of risk aversion on levels and spatial patterns of generation and transmission investment. Although the impact of risk aversion remains small at an aggregate level, state-level impacts on generation and transmission investment can be significant, which emphasizes the importance of explicit consideration of risk aversion in planning models.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Thermodynamics and Kinetics of Phase Transformations in Energy Materials (Final Report)

The primary goal of this program is to develop computational tools and methodology for enabling a shift from empirical trial-and-error driven materials discovery towards data and information technology driven design of materials with targeted functional properties. Both thermodynamic and kinetic factors need to be taken into account when designing new materials. Thermodynamics sets the necessary-but-not-sufficient conditions for the suitability of a particular material in a given application, while the kinetics controls the rates of microscopic processes and hence the performance in energy applications (e.g., power in energy storage, conversion efficiencies in solar cells and thermoelectrics, chemical activity in catalysis). The complexity of these phenomena makes computational design difficult, not least due to the lack of suitable theoretical methods and computational tools. To address these needs, we develop systematic, quantitatively accurate first-principles methods to address two important problems: (i) predict and optimize the thermodynamics of materials over a large composition and structure space, and (ii) model kinetic processes such as mass and heat transport in crystalline solids under non-equilibrium conditions. These tasks are addressed by combining high-throughput computation with automatic construction of accurate lattice models using mathematically rigorous methods of information theory, such as compressive sensing and Bayesian inference.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A Semi-Empirical Correlation for the Onset of Density Wave Oscillations in a Helical Coil Steam Generator

NuScale Power has completed full length helical coil steam generator (HCSG) tests at SIET Laboratories in Piacenza, Italy. The test program included an investigation of the onset and evolution of density wave oscillations (DWO). This paper describes the mechanisms leading to the onset of DWO as inferred from tests performed in the full-height TF-2 counter-flow test facility. This research supports the concept that the onset of DWO is caused by liquid bridging inside the boiling length of the tubes. Using a separate cylinders approximation, a DWO onset correlation is obtained by performing a steady-state momentum balance on the density front created by liquid bridging. This yields a momentum balance equation in terms of a set of dimensionless superficial velocities, a corresponding dimensionless pressure drop term and an average void fraction. Envelope theory is then used to obtain a critical void fraction which is substituted into the dimensionless momentum balance to obtain a DWO onset correlation similar to the Wallis counter-current flooding correlation. A comparison of the DWO onset correlation to the TF-2 DWO experimental data is presented and shows excellent agreement when the average equilibrium vapor quality is greater than 0.2.

Density Wave Oscillations, Helical Coil Steam Gene↗
DOE OSTI2021

The Fundamental Creep Behavior Model of Gr.91 Alloy by ICME Approach (Final Report)

The current project mainly focused on the fundamental creep cracking mechanism of the Grade 91 system during the operation conditions in the advanced technologies FE power plants and build the link among Composition-Processing Parameters-Phase Stability-Microstructure-Creep Resistance. A model based on computational thermodynamics and diffusion kinetics will be developed to provide guidance on how to improve the creep resistance of the alloy system. The PI mainly investigate the Gr.91 base alloy and weldment with the Integrated Computational Materials Engineering (ICME) approach. The long-term goal of the proposed program is to develop a model for creep and fatigue resistant alloys with different elemental systems, compositions, and processing parameters of weldment and heat-treatment. In addition, new creep and fatigue resistant alloys are to be designed based on the predictions from the model. The computational as well as experimental results include three sections: 1) The compositional optimization and secondary phases evaluation regarding the creep resistance in Grade 91 steel through the CALPHAD approach. In this section, the formation of the critical secondary phases, M23C6, MX and Z-phase were well predicted based on many conditions like the temperature as well as compositions. Meanwhile, the role of different alloying elements was also considered as they will directly affect the formation of the secondary phases mentioned above based on the compositional evolution of the alloying elements. 2) An investigation of Creep Resistance in Grade 91 Steel through Computational Thermodynamics. We systematically considered the evolution of the four critical temperatures, Ac3, Ac1, the threshold of M23C6 and Z-phase, on basis of the computational approach. Meanwhile, the equilibrium cooling as well as Scheil simulations were also considered to perform further predictions based on the different cooling rates. 3) Creep lifetime and microstructural evolution of the Grade 91 steel. In this part, mainly experimental approach was performed on the real creep test from the beginning of the commercial Gr.91 alloys. The alloys were normalized, tempered, welded (Gleeble) and PWHT and finally subjected to the creep lifetime analyses. Finally, all the samples after each process were further characterized based on the OM, XRD and SEM technique to draw final conclusions.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2020

COol Companions ON Ultrawide orbiTS (COCONUTS). I. A High-gravity T4 Benchmark around an Old White Dwarf and a Re-examination of the Surface-gravity Dependence of the L/T Transition

We present the first discovery from the COol Companions ON Ultrawide orbiTS (COCONUTS) program, a large-scale survey for wide-orbit planetary and substellar companions. We have discovered a comoving system COCONUTS-1, composed of a hydrogen-dominated white dwarf (PSO J058.9855+45.4184; d = 31.5 pc) and a T4 companion (PSO J058.9869+45.4296) at a 40farcs6 (1280 au) projected separation. We derive physical properties for COCONUTS-1B from (1) its near-infrared spectrum using cloudless Sonora atmospheric models, and (2) its luminosity and the white dwarf's age (${7.3}_{-1.6}^{+2.8}$ Gyr) using Sonora evolutionary models. The two methods give consistent temperatures and radii, but atmospheric models infer a lower surface gravity and therefore an unphysically young age. Assuming evolutionary model parameters (${T}_{\mathrm{eff}}={1255}_{-8}^{+6}$ K, $\mathrm{log}\,g={5.44}_{-0.03}^{+0.02}$ dex, $R={0.789}_{-0.005}^{+0.011}$ ${R}_{\mathrm{Jup}}$), we find that cloudless model atmospheres have brighter Y- and J-band fluxes than the data, suggesting that condensate clouds have not fully dispersed around 1300 K. The W2 flux (4.6 μm) of COCONUTS-1B is fainter than models, suggesting non-equilibrium mixing of CO. To investigate the gravity dependence of the L/T transition, we compile all 60 known L6-T6 benchmarks and derive a homogeneous set of temperatures, surface gravities, and masses. As is well known, young, low-gravity late-L dwarfs have significantly fainter, redder near-infrared photometry and ≈200–300 K cooler temperatures than old, high-gravity objects. Our sample now reveals such gravity dependence becomes weaker for T dwarfs, with young objects having comparable near-infrared photometry and ≈100 K cooler temperatures compared to old objects. Finally, we find that young objects have a larger amplitude J-band brightening than old objects, and also brighten at H band as they cross the L/T transition.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Discovering the Role of Grain Boundary Complexions in Materials

Grain boundaries are inherently an area of disorder in polycrystalline materials which define the transport and various other material properties. The relationship between the interfacial chemistry, structure and the material properties is not well understood. Among the various taxonomies for grain boundaries, Grain Boundary Complexion is a relatively new conceptual scheme that relates the structure and kinetic properties of grain boundaries. In this classification scheme, grain boundaries are considered to be distinct three dimensional (the thickness being considerably smaller as compared to the other two dimensions but nonetheless discernible) equilibrium thermodynamic phases abutted between two crystalline phases. The stability and structure of these interfacial phases are dictated by various thermodynamic variables such as temperature, stress (pressure), interfacial chemistry (chemical potential) and most importantly by the energies of the adjoining crystal surfaces. These phases are only stable within the constraint of the adjoining grains. Although these interfacial phases are not stable in bulk form, they can transform from one complexion to another as a function of various thermodynamic variables analogous to the behavior of bulk phases. Examples of different complexions have been reported in various publications. However, a systematic investigation exploring the existence of grain boundary complexions in material systems other than alumina remains to be done. Although the role of interfacial chemistry on grain boundary complexions in alumina has been addressed, a clear understanding of the underlying thermodynamics governing complexion formation is lacking. Finally, the effects of grain boundary complexions in bulk material properties are widely unknown. Factors above urge a thorough exploration of grain boundary complexions in a range of different materials systems The purpose of the current program is to verify the existence of grain boundary complexion in a range of materials systems, and to characterize their structures, range of stability and selected physical properties. First, an Au-based bilayer interfacial phase was discovered at a bicrystal boundary in the Si-Au system. This bilayer transitioned abruptly to an intrinsic (“clean”) grain boundary phase, suggesting first-order phase behavior. This study represents the discovery of grain boundary complexions in a completely new system, i.e., a semiconductor-metal system, giving further support to the expectation that grain boundary complexions are a general phenomenon not limited to any particular class of materials. The TiO 2 -CuO system exhibited four grain boundary interfacial phases: a monolayer, disordered bilayer, disordered trilayer, and non-wetting nanoscale amorphous drop (which likely resulted from dewetting of a nanoscale IGF). SiO 2 contamination was discovered in the TiO 2 -CuO samples, and we hypothesize that this impurity may have caused an “order-disorder” transition to occur. In other words, we expect that pure TiO 2 -CuO may have a higher tendency to exhibit ordered bilayer and trilayer complexions, which may also exhibit a well-defined order-disorder transition temperature. In this effort we have also identified unique complexion transitions in yttria and strontium titanate.

36 MATERIALS SCIENCE↗