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At least 163 records · Page 9

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DOE OSTI2023

Evaluation of Additively Manufactured Monolithic SiC and SiC Ceramic Matrix Composites for CSP- Fabrication and Testing of Receiver Design Feature Specimens in a Simulating Lab Test via Laser Heating

Critical to the creation of a multi-component SiC receiver design concept capable of meeting the SETO CST cost goal objectives of <$150/kWth is the optimal utilization of material for solar absorption and heat transfer to transport fluid. This is to maximize the solar-thermal efficiency in the techno-economic analysis of derived use case. As a first step in preparation of sub-component design for on-sun test evaluations we use different proposed SiC absorber element in a customized laser heat flux test to assess an effective heat transfer coefficient characteristic of the design. The test results are analyzed to extract the effective heat transfer coefficient, thus enable optimization of the geometry of receiver components for heat transfer, efficiency attributes and the thermo-structural management of the components. High intensity CO2 laser is used in combination with air flow through the test specimen to assess the effective heat transfer coefficient under heat flux conditions corresponding to high solar concentrations in the range of 1000-2000 suns.

14 SOLAR ENERGY↗

DOE OSTI2026

HTGR Multiphysics Application Drivers FY26 Updates

This report summarizes FY26 progress under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program's high-temperature gas-cooled reactor (HTGR) application driver work, covering a wide range of activities such as code validation and multi-physics code assessment. 1) A detailed SAM model of the High-Temperature Engineering Test Reactor (HTTR) was developed using a unique-block grouping approach, with an extended parallel thermal network method to capture block-to-block conduction and radiation heat transfer, and applied to steady-state simulations of the HTTR 30~MW and 9~MW cases. 2) In another activity, SAM's newly implemented multi-component gas flow model was validated against the Natural convection Shutdown heat removal Test Facility (NSTF) argon ingress experiment, correctly capturing the density-driven suppression and thermal recovery of natural circulation observed when argon is introduced into the air-cooled Reactor Cavity Cooling System (RCCS) loop. 3) For the OECD/NEA High Temperature Test Facility (HTTF) benchmark, we co-led the international benchmark activities as well as the OECD/NEA final benchmark report to be released at the end of this year. 4) Finally, the coupled Griffin-SAM modeling capability for pebble-bed HTGRs was advanced by verifying the Griffin neutronics solution against Serpent Monte Carlo for a realistic non-uniform temperature distribution, resolving several deficiencies in the SAM-to-Griffin temperature transfer scheme, and enabling distinct fuel kernel, moderator, and coolant temperatures for cross section feedback. These new features were demonstrated in a PBR load-following transient.

Lee, Alvin↗

DOE OSTI2022

Emissions Merit Function for Evaluating Multifunctional Catalyst Beds

With emission control regulations getting stricter, multi-functional catalyst systems are increasingly important for low-temperature operation. We investigate a wide range of multi-component catalyst systems, as physical mixtures and in multi-bed configurations, while varying the ratios of hydrocarbon traps (HCT), passive NOx adsorbers (PNAs), and diesel oxidation catalysts (DOC). Using industrially guided protocols, we measured the ability of these complex catalyst systems to reduce emissions during a 40 °C/min temperature ramp to simulate cold-start conditions. Using a temperature boundary condition of 250 °C, the average conversion was calculated for each regulated pollutant: CO, NOx, and total hydrocarbons (THC). An emissions merit function was developed to evaluate the effectiveness of each system relative to the relevant emission standards and expected engine exhaust concentrations. This merit function identified that a 1:1:4 ratio of PNA:HCT:DOC was the most effective emissions reduction configuration and had similar reactivity as a physical mixture or as a PNA→HCT→DOC multi-bed reactor.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Chiral, Topological, and Knotted Colloids in Liquid Crystals

The geometric shape, symmetry, and topology of colloidal particles often allow for controlling colloidal phase behavior and physical properties of these soft matter systems. In liquid crystalline dispersions, colloidal particles with low symmetry and nontrivial topology of surface confinement are of particular interest, including surfaces shaped as handlebodies, spirals, knots, multi-component links, and so on. These types of colloidal surfaces induce topologically nontrivial three-dimensional director field configurations and topological defects. Director switching by electric fields, laser tweezing of defects, and local photo-thermal melting of the liquid crystal host medium promote transformations among many stable and metastable particle-induced director configurations that can be revealed by means of direct label-free three-dimensional nonlinear optical imaging. The interplay between topologies of colloidal surfaces, director fields, and defects is found to show a number of unexpected features, such as knotting and linking of line defects, often uniquely arising from the nonpolar nature of the nematic director field. This review article highlights fascinating examples of new physical behavior arising from the interplay of nematic molecular order and both chiral symmetry and topology of colloidal inclusions within the nematic host. Furthermore, the article concludes with a brief discussion of how these findings may lay the groundwork for new types of topology-dictated self-assembly in soft condensed matter leading to novel mesostructured composite materials, as well as for experimental insights into the pure-math aspects of low-dimensional topology.

chirality↗

DOE OSTI2023

Ab Initio Simulation of Structure and Properties in Ni-Based Superalloys: Haynes282 and Inconel740

The electronic structure, interatomic bonding, and mechanical properties of two supercell models of Ni-based superalloys are calculated using ab initio density functional theory methods. The alloys, Haynes282 and Inconel740, are face-centered cubic lattices with 864 atoms and eleven elements. These multi-component alloys have very complex electronic structure, bonding and partial-charge distributions depending on the composition and strength of the local bonding environment. We employ the novel concept of total bond order density (TBOD) and its partial components (PBOD) to ascertain the internal cohesion that controls the intricate balance between the propensity of metallic bonding between Ni, Cr and Co, and the strong bonds with C and Al. We find Inconel740 has slightly stronger mechanical properties than Haynes282. Both Inconel740 and Haynes282 show ductile natures based on Poisson’s ratio. Poisson’s ratio shows marginal correlation with the TBOD. Comparison with more conventional high entropy alloys with equal components are discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Using Dissipative Particle Dynamics to Model Effects of Chemical Reactions Occurring within Hydrogels

Computational models that reveal the structural response of polymer gels to changing, dissolved reactive chemical species would provide useful information about dynamically evolving environments. However, it remains challenging to devise one computational approach that can capture all the interconnected chemical events and responsive structural changes involved in this multi-stage, multi-component process. Here, we augment the dissipative particle dynamics (DPD) method to simulate the reaction of a gel with diffusing, dissolved chemicals to form kinetically stable complexes, which in turn cause concentration-dependent deformation of the gel. Using this model, we also examine how the addition of new chemical stimuli and subsequent reactions cause the gel to exhibit additional concentration-dependent structural changes. Through these DPD simulations, we show that the gel forms multiple latent states (not just the “on/off”) that indicate changes in the chemical composition of the fluidic environment. Hence, the gel can actuate a range of motion within the system, not just movements corresponding to the equilibrated swollen or collapsed states. Moreover, the system can be used as a sensor, since the structure of the layer effectively indicates the presence of chemical stimuli.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Impact of dry intrusion events on the composition and mixing state of particles during the winter Aerosol and Cloud Experiment in the Eastern North Atlantic (ACE-ENA)

Abstract. Long-range transport of continental emissions has a far-reaching influence over remote regions, resulting in substantial change in the size, morphology, and composition of the local aerosol population and cloud condensation nuclei (CCN) budget. Here, we investigate the physicochemical properties of atmospheric particles collected on board a research aircraft flown over the Azores during the winter 2018 Aerosol and Cloud Experiment in the Eastern North Atlantic (ACE-ENA) campaign. Particles were collected within the marine boundary layer (MBL) and free troposphere (FT) after long-range atmospheric transport episodes facilitated by dry intrusion (DI) events. Chemical and physical properties of individual particles were investigated using complementary capabilities of computer-controlled scanning electron microscopy and X-ray spectromicroscopy to probe particle external and internal mixing state characteristics. Furthermore, real-time measurements of aerosol size distribution, cloud condensation nuclei (CCN) concentration, and back-trajectory calculations were utilized to help bring into context the findings from offline spectromicroscopy analysis. While carbonaceous particles were found to be the dominant particle type in the region, changes in the percent contribution of organics across the particle population (i.e., external mixing) shifted from 68 % to 43 % in the MBL and from 92 % to 46 % in FT samples during DI events. This change in carbonaceous contribution is counterbalanced by the increase in inorganics from 32 % to 57 % in the MBL and 8 % to 55 % in FT. The quantification of the organic volume fraction (OVF) of individual particles derived from X-ray spectromicroscopy, which relates to the multi-component internal composition of individual particles, showed a factor of 2.06 ± 0.16 and 1.11 ± 0.04 increase in the MBL and FT, respectively, among DI samples. We show that supplying particle OVF into the κ-Köhler equation can be used as a good approximation of field-measured in situ CCN concentrations. We also report changes in the κ values in the MBL from κMBL, non-DI=0.48 to κMBL, DI=0.41, while changes in the FT result in κFT, non-DI=0.36 to κFT, DI=0.33, which is consistent with enhancements in OVF followed by the DI episodes. Our observations suggest that entrainment of particles from long-range continental sources alters the mixing state population and CCN properties of aerosol in the region. The work presented here provides field observation data that can inform atmospheric models that simulate sources and particle composition in the eastern North Atlantic.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Evaluation of interactive and prescribed agricultural ammonia emissions for simulating atmospheric composition in CAM-chem

Abstract. Ammonia (NH3) plays a central role in the chemistry of inorganic secondary aerosols in the atmosphere. The largest emission sector for NH3 is agriculture, where NH3 is volatilized from livestock wastes and fertilized soils. Although the NH3 volatilization from soils is driven by the soil temperature and moisture, many atmospheric chemistry models prescribe the emission using yearly emission inventories and climatological seasonal variations. Here we evaluate an alternative approach where the NH3 emissions from agriculture are simulated interactively using the process model FANv2 (Flow of Agricultural Nitrogen, version 2) coupled to the Community Atmospheric Model with Chemistry (CAM-chem). We run a set of 6-year global simulations using the NH3 emission from FANv2 and three global emission inventories (EDGAR, CEDS and HTAP) and evaluate the model performance using a global set of multi-component (atmospheric NH3 and NH4+, and NH4+ wet deposition) in situ observations. Over East Asia, Europe and North America, the simulations with different emissions perform similarly when compared with the observed geographical patterns. The seasonal distributions of NH3 emissions differ between the inventories, and the comparison to observations suggests that both FANv2 and the inventories would benefit from more realistic timing of fertilizer applications. The largest differences between the simulations occur over data-scarce regions. In Africa, the emissions simulated by FANv2 are 200 %–300 % higher than in the inventories, and the available in situ observations from western and central Africa, as well as NH3 retrievals from the Infrared Atmospheric Sounding Interferometer (IASI) instrument, are consistent with the higher NH3 emissions as simulated by FANv2. Overall, in simulating ammonia and ammonium concentrations over regions with detailed regional emission inventories, the inventories based on these details (HTAP, CEDS) capture the atmospheric concentrations and their seasonal variability the best. However these inventories cannot capture the impact of meteorological variability on the emissions, nor can these inventories couple the emissions to the biogeochemical cycles and their changes with climate drivers. Finally, we show with sensitivity experiments that the simulated time-averaged nitrate concentration in air is sensitive to the temporal resolution of the NH3 emissions. Over the CASTNET monitoring network covering the US, resolving the NH3 emissions hourly instead monthly reduced the positive model bias from approximately 80 % to 60 % of the observed yearly mean nitrate concentration. This suggests that some of the commonly reported overestimation of aerosol nitrate over the US may be related to unresolved temporal variability in the NH3 emissions.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Coupling subsurface and above-surface models for optimizing the design of borefields and district heating and cooling systems in the presence of varying water-table depth. In: Proceedings, 46th Workshop on Geothermal Reservoir Engineering

Dynamic energy simulation is important for the design and sizing of district heating and cooling systems with geothermal heat exchange. Current modeling approaches in building and district energy simulation tools typically consider heat conduction through the ground between boreholes, without flow of groundwater. On the other hand, detailed simulation tools for subsurface heat and mass transfer exist, but these fall short in simulating above-surface energy systems. To support the design and operation of such systems, we have developed a coupled model including a software package for building and district energy simulation, and software for detailed heat and mass transfer in the ground. For the first, we use the open-source Modelica Buildings Library, which includes dynamic simulation models for building and district energy and control systems. For the heat and mass transfer in the soil, we use the TOUGH simulator. TOUGH can model heat and multi-phase, multi-component mass transport for a variety of fluid systems, as well as chemical reactions, in fractured porous media. In previous work, we described the coupling of these software packages, including how time-dependent boundary conditions for the borehole walls are synchronized for use in Modelica and TOUGH. We verified that the coupled Modelica/TOUGH code produced consistent results with the original Modelica code for an idealized problem in which heat transfer was purely by conduction in a uniform geologic medium. Here, we examine less idealized problems for which TOUGH’s advanced capabilities for modeling fluid flow are required. The first problem has a shallow vadose zone, and the second problem has a thicker vadose zone with a water-table depth that varies in time, which requires a fine vertical grid discretization for the TOUGH model.

Doughtry, Christine↗

DOE OSTI2023

Task 2.3: Continuous Counter-Current Chromatography

This task in the Separations Consortium focuses on the development of counter-current chromatography (CCC), which is an advanced liquid-liquid chromatography method. Today, CCC is primarily practiced in batch mode operation, but continuous operation will be required for at-scale deployment in a biorefinery setting. In this task, we are developing a continuous CCC process in collaboration with a company that builds CCC units. This work will be demonstrated on the biorefining challenge of lignin valorization. Specifically, we demonstrate use of continuous CCC for both monomer-monomer and monomer-oligomer separations in multiple lignin streams of relevance to the biorefining industry. Breakthroughs in this area would be useful for BETO goals in both sustainable aviation fuel and biochemicals production, including directly contributing to BETO's 2030 lignin valorization goal. Our approach includes developing new computational modeling approaches to optimize both batch and continuous CCC processes, experimental work to determine optimal solvent systems for multiple lignin streams sourced from BETO-funded projects and industrial collaborators, and techno-economic analysis and life cycle assessment to identify the most impactful areas to ultimately enable this approach in the biorefinery. This task overall will enable high-resolution, multi-component, continuous separations at scale, demonstrated on a grand challenge biorefining problem.

BIOMASS FUELS↗

DOE OSTI2022

Ultra-high temperature carbide foams and methods of fabricating the same

Ultra-high temperature carbide (UHTC) foams and methods of fabricating and using the same are provided. The UHTC foams are produced in a three-step process, including UHTC slurry preparation, freeze-drying, and spark plasma sintering (SPS). The fabrication methods allow for the production of any kind of single- or multi-component UHTC foam, while also providing flexibility in the shape and size of the UHTC foams to produce near-net-shape components.

Agarwal, Arvind↗

DOE OSTI2023

HIGH-LOW FIDELITY THERMAL HYDRAULIC COUPLING USING AI/MACHINE LEARNING ALGORITHMS

The primary goal of the US Department of Energy (DOE) office of Nuclear Energy Integrated Energy Systems (IES) program is to develop the tools and framework for coupling multi-scale and multi-physical thermal and electrical energy usage and storage systems. High- and low-fidelity (high–low) coupling is a key feature of multi-scale, multi-component systems and has been an important focus of research in the nuclear energy community for the past two decades. An essential feature of demonstrating the capability to couple high-fidelity and low-fidelity systems for real-time applications are surrogate/reduced order models (ROM). For the purposes of this study, surrogate models are essentially Blackbox models, typically developed using supervised Machine learning (ML) algorithms. The surrogate models can be used to mimic the response of high-fidelity models to represent large historical datasets and coupled with more general low-fidelity system models distributed as Functional Mock-up Interface (FMI) or Functional Mock-up Units (FMU) modules. The example is demonstrated with Spallation Neutron Source (SNS) First Target Station flow loop data. The flow loop is a liquid mercury loop with a pump, piping, heat exchange, and internal heat generation in the target window. This work elucidates some of the potential benefits and future needs of developing tools for high–low system coupling of energy systems.

Williams, Wesley↗

DOE OSTI2023

Ultra-high temperature carbide foams and methods of fabricating the same

Agarwal, Arvind↗

DOE OSTI2022

Multicomponent Nanoparticle Synthesis for Advanced Manufactured Melt Wire Development

Additive manufacturing (AM) based direct-write technologies have emerged as a predominant enabler for the fabrication of advanced passive sensors in-pile applications. This work continues previous efforts with the modification and optimization of synthesis methods for multi-component nanoparticle systems used to support the development, fabrication and testing of AM sensors for peak temperature detection. For this report, bismuth, bismuth/platinum, tin, tin/silver, tin/zinc, indium, and indium/silver bi-metallic nanoparticles were synthesized using the wet chemical methods. The nanoparticles were then characterized with x-ray fluorescence to evaluate the elemental composition and differential scanning to determine the melting point and mass loss of the samples. Results continue to show that bi-metallic nanoparticles are a viable pathway for the fabrication of high-resolution AM melt wires.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Accelerating Thermochemical Equilibrium Calculations for Nuclear Reactor Applications

Thermochemical properties play a key role in modeling and simulation of several key phenomena in nuclear reactors. There has been an increasing interest in incorporating CALPHAD-based formulations in multiphysics simulations including for Molten Salt Reactors where knowledge of phase evolution of the salt and the chemical potentials of various elements are of utmost importance in source term analyses and redox control. However, the size of such simulations is often limited by the high computational cost of full thermodynamic equilibrium calculations. This work discusses the current efforts aimed at accelerating thermochemical equilibrium calculations for multiphysics simulations performed using the open-source finite element / finite volume code Multiphysics Object Oriented Simulation Environment (MOOSE) [1]. While several methods have been proposed for accelerating phase equilibrium calculations [2], most focus on relatively small systems and often rely on a- priori knowledge of the state-space of the system. Nuclear materials, however, are often multi-component systems owing to the evolution of composition under irradiation and an approach based on a-priori mapping of phase diagram is often not enough. This work is aimed at demonstrating an on-the-fly surrogate modeling framework that uses active learning to reduce the number of full equilibrium calculations that must be performed. By combining with efficient coupling approaches, the surrogate framework helps in reducing the computational cost of thermodynamic equilibrium informed multiphysics simulations of nuclear materials. The performance is benchmarked against full coupling with the thermochemistry library Thermochimica [3]. This work uses a machine learning based approach for constructing surrogate models to predict the stable phases in a multicomponent system. The surrogates were constructed using neural networks and Gaussian process classification. In this work, we compare the relative performance of the two methods. We also demonstrate the use of caching previous calculations by interpolating the values from nearest neighbors. References [1] Lindsay, A.D., et al. "2.0 – MOOSE: Enabling massively parallel multiphysics simulation", SoftwareX, 20 (2022): 101202. [2] Roos, W.A. and Zietsman J.H. "Accelerating complex chemical equilibrium calculations – A Review", Calphad, 77 (2022): 102380. [3] Piro, M.H.A., et al. "The thermochemistry library Thermochimica", Computational Materials Science, 67 (2013): 266-272.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Elucidating the Radiation-Induced Redox Chemistry of Plutonium Under Used Nuclear Fuel Reprocessing Conditions

Plutonium plays a critical role in the development of sustainable nuclear fuel cycles, and yet, our fundamental understanding of this element’s inherent radiation-induced redox chemistry and associated impacts on nuclear fuel cycle technologies is limited. Unanticipated changes in oxidation state distribution can influence the speciation and transport of plutonium in a given process. Control of these parameters is especially important for used nuclear fuel reprocessing technologies, wherein the separation and recovery of plutonium is typically achieved by the selective formation, maintenance, and complexation of specific oxidation states. Furthermore, plutonium’s inherent radiation-induced redox chemistry has the capacity to influence the radiolytic behavior of its complexes, the longevity of which are critical in the design of efficient and cost-effective advanced reprocessing technologies. These radiation-induced processes are unavoidable under fuel cycle conditions owing to the inherency of ionizing radiation fields to the decay of plutonium’s isotopes and to the various other radioisotopes generated by nuclear fission and neutron-capture process and the subsequent radioactive decay of their products. As such, mechanistically understanding the response of plutonium’s multiple oxidation states to multi-component ionizing radiation fields is essential for predicting the behavior of this critical element under used nuclear fuel reprocessing conditions. Here, through a combination of time-resolved (electron pulse) and steady-state (alpha and gamma) irradiation experiments complemented by quantitative, multiscale modeling calculations, we present advances in our understanding of radiation-induced plutonium redox chemistry!

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Characterizing the GD-1 Stream with DESI DR2 Data: Thin Stream and Hot Cocoon

GD-1 is among the longest, coldest stellar streams in the Milky Way, making it an ideal target for probing dark matter substructure through dynamical heating. We present a catalog of 608 spectroscopically confirmed GD-1 members from the first three years of Dark Energy Spectroscopic Instrument (DESI) observations. This constitutes the largest homogeneous spectroscopic sample of GD-1, doubling the number of members previously available only through heterogeneous compilations combining multiple surveys with different systematics. Using these data, we derive updated stream tracks in sky position, proper motion, and radial velocity that extend over $100^\circ$ of the stream. We apply a Gaussian mixture model to decompose the stream into a dynamically cold thin component ($Ï_V = 2.49\pm 0.28$ km s$^{-1}$, width $= 0.23\pm0.01^\circ$) and a kinematically hot cocoon ($Ï_V = 6.13\pm0.75$ km s$^{-1}$, width $= 2.18\pm0.17^\circ$). The cocoon contains $\sim30\%$ of members and its velocity dispersion is consistent with $\sim11$ Gyr of heating by cold dark matter subhalos. We also detect a large proper motion dispersion ($41.36\pm4.98$ km s$^{-1}$) along the stream direction in the cocoon component. This feature indicates a significant line-of-sight distance spread in the cocoon, and its origin will be further explored in a forthcoming paper. These measurements demonstrate the power of DESI spectroscopy for characterizing the multi-component phase-space structure of stellar streams and constraining small-scale dark matter substructure.

Jarvis, Emma [Toronto U.] (ORCID:0009000656127336)↗

DOE OSTI2022

Multicomponent Reactions Among Alkyl Isocyanides, sp Reactants, and sp 2 Carbon Cages

We explored the reactivity and substrate scope of the reactions among an alkyl isocyanide, an sp-hybridized reactant (i.e. alkyne or allene), and a carbon cage, as a new approach to functionalize fullerenes and metallofullerenes. Furthermore, this account summarizes the key findings in our recent published work, and some original data for the reaction involving an isocyanide, allenes, and metallofullerene Lu 3 N@C 80 .

36 MATERIALS SCIENCE↗