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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 379 records · Page 21

Transient fuel performance analysis for the preliminary fuel concept of general atomics fast modular reactor

This study investigates the transient fuel performance of General Atomics Fast Modular Reactor (GA-FMR) during accident scenarios, focusing on the behavior of its innovative fuel system that combines high-assay low enriched uranium dioxide (HALEUO2) fuel with SiGA® ceramic matrix composite silicon carbide cladding. The preliminary fuel design’s response was analyzed during reactivity-initiated accidents (RIA) and loss of coolant accidents (LOCA) using BISON fuel performance analysis code, which included both the diffusion enhanced and BISON-FASTGRASS coupled UO 2 models. The RIA analysis demonstrated that effective reactivity control reduced fuel temperature, though with transient fission gas release resulting in additional tensile stress state on the cladding. LOCA simulations revealed differing predictions between the two models: the BISON UO 2 model showed more transient fission gas release but minimal pellet expansion, while the BISON-FASTGRASS UO 2 model predicted less pronounced fission gas release but more fuel swelling and thermal expansion, potentially leading to pellet-cladding mechanical interaction. Here, these findings highlight critical areas for fuel design optimization and identify knowledge gaps requiring further experimental and computational investigation to advance GA-FMR fuel development.

Lee, Soon K. [Argonne National Laboratory (ANL), A↗

Effect of the Ionic Liquid Structure on the Melt Processability of Polyacrylonitrile Fibers

The production of high-strength carbon fibers is an energy-intensive process, where a significant cost involves the wet or dry-spinning of polyacrylonitrile (PAN) fiber precursors. Melt-spinning PAN fibers would allow for significant reduction in the production cost and production hazards. Ionic liquids (ILs) are an attractive fiber-processing medium because of their negligible vapor pressure and low toxicity. In addition, they are carbon-forming precursors; upon carbonization, residual ILs can enhance the carbon yield, although primarily useful for plasticized melt-spinning of PAN precursor fibers. Here, we investigated the influence of the molecular structure of ILs and the control of plasticizing interactions with PAN during melt-spinning. The structural, thermal, and mechanical properties of the melt-spun PAN fibers were obtained by a combination of various characterization methods, such as differential scanning calorimetry, thermogravimetric analysis, Fourier transform infrared spectroscopy, scanning electron microscopy, X-ray diffraction, and mechanical testing. These results demonstrated that the IL structure and counteranions influence the PAN fiber formation. More specifically, ILs containing bromide counteranions produced PAN precursor fibers with increased mechanical properties compared to ILs containing chloride anions. Our research can provide a foundation to understand the influence of ILs on melt-spinning of PAN fibers and provides us the guidelines for a higher cost-/energy-efficient production of PAN-based carbon fibers.

36 MATERIALS SCIENCE↗

Photoinduced Strong Metal–Support Interaction for Enhanced Catalysis

Strong metal–support interaction (SMSI) construction is a pivotal strategy to afford thermally robust nanocatalysts in industrial catalysis, but thermally induced reactions (>300 °C) in specific gaseous atmospheres are generally required in traditional procedures. In this work, a photochemistry-driven methodology was demonstrated for SMSI construction under ambient conditions. Encapsulation of Pd nanoparticles with a TiO x overlayer, the presence of Ti 3+ species, and suppression of CO adsorption were achieved upon UV irradiation. The key lies in the generation of separated photoinduced reductive electrons (e – ) and oxidative holes (h + ), which subsequently trigger the formation of Ti 3+ species/oxygen vacancies (Ov) and then interfacial Pd–Ov–Ti 3+ sites, affording a Pd/TiO 2 SMSI with enhanced catalytic hydrogenation efficiency. The as-constructed SMSI layer was reversible, and the photodriven procedure could be extended to Pd/ZnO and Pt/TiO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NSTX-U theory, modeling and analysis results

Here, the mission of the low aspect ratio spherical tokamak NSTX-U is to advance the physics basis and technical solutions required for optimizing the configuration of next-step steady-state tokamak fusion devices. NSTX-U will ultimately operate at up to 2 MA of plasma current and 1 T toroidal field on axis for 5 s, and has available up to 15 MW of neutral beam injection power at different tangency radii and 6 MW of high harmonic fast wave heating. With these capabilities NSTX-U will develop the physics understanding and control tools to ramp-up and sustain high performance fully non-inductive plasmas with large bootstrap fraction and enhanced confinement enabled via the low aspect ratio, high beta configuration. With its unique capabilities, NSTX-U research also supports ITER and other critical fusion development needs. Super-Alfvénic ions in beam-heated NSTX-U plasmas access energetic particle (EP) parameter space that is relevant for both α-heated conventional and low aspect ratio burning plasmas. NSTX-U can also generate very large target heat fluxes to test conventional and innovative plasma exhaust and plasma facing component solutions. This paper summarizes recent analysis, theory and modelling progress to advance the tokamak physics basis in the areas of macrostability and 3D fields, EP stability and fast ion transport, thermal transport and pedestal structure, boundary and plasma material interaction, RF heating, scenario optimization and real-time control.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Benchmarking machine learning interatomic potentials via phonon anharmonicity

Abstract Machine learning approaches have recently emerged as powerful tools to probe structure-property relationships in crystals and molecules. Specifically, machine learning interatomic potentials (MLIPs) can accurately reproduce first-principles data at a cost similar to that of conventional interatomic potential approaches. While MLIPs have been extensively tested across various classes of materials and molecules, a clear characterization of the anharmonic terms encoded in the MLIPs is lacking. Here, we benchmark popular MLIPs using the anharmonic vibrational Hamiltonian of ThO 2 in the fluorite crystal structure, which was constructed from density functional theory (DFT) using our highly accurate and efficient irreducible derivative methods. The anharmonic Hamiltonian was used to generate molecular dynamics (MD) trajectories, which were used to train three classes of MLIPs: Gaussian approximation potentials, artificial neural networks (ANN), and graph neural networks (GNN). The results were assessed by directly comparing phonons and their interactions, as well as phonon linewidths, phonon lineshifts, and thermal conductivity. The models were also trained on a DFT MD dataset, demonstrating good agreement up to fifth-order for the ANN and GNN. Our analysis demonstrates that MLIPs have great potential for accurately characterizing anharmonicity in materials systems at a fraction of the cost of conventional first principles-based approaches.

interatomic potentials↗

Reinvestigation of crystal symmetry and fluctuations in La 2 CuO 4

New surprises continue to be revealed about La 2 CuO 4 , the parent compound of the original cuprate superconductor. In this study we present neutron scattering evidence that the structural symmetry is lower than commonly assumed. The static distortion results in anisotropic Cu-O bonds within the CuO 2 planes; such anisotropy is relevant to pinning charge stripes in hole-doped samples. Associated with the extra structural modulation is a soft phonon mode. If this phonon were to soften completely, the resulting change in CuO 6 octahedral tilts would lead to weak ferromagnetism. Hence, we suggest that this mode may be the “chiral” phonon inferred from recent studies of the thermal Hall effect. We also note the absence of interaction between the antiferromagnetic spin waves and low-energy optical phonons, in contrast to what is observed in hole-doped samples.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Search for GeV-scale dark matter annihilation in the Sun with IceCube DeepCore

The Sun provides an excellent target for studying spin-dependent dark matter-proton scattering due to its high matter density and abundant hydrogen content. Dark matter particles from the Galactic halo can elastically interact with Solar nuclei, resulting in their capture and thermalization in the Sun. The captured dark matter can annihilate into Standard Model particles including an observable flux of neutrinos. Here, we present the results of a search for low-energy (<500 GeV) neutrinos correlated with the direction of the Sun using 7 years of IceCube data. This work utilizes, for the first time, new optimized cuts to extend IceCube's sensitivity to dark matter mass down to 5 GeV. We find no significant detection of neutrinos from the Sun. Our observations exclude capture by spin-dependent dark matter-proton scattering with cross section down to a few times 10 -41 cm 2 , assuming there is equilibrium with annihilation into neutrinos/antineutrinos for dark matter masses between 5 GeV and 100 GeV. These are the strongest constraints at GeV energies for dark matter annihilation directly to neutrinos.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Minimal production of prompt gravitational waves during reheating

The inflationary reheating phase begins when accelerated expansion ends. As all Standard Model particles are coupled to gravity, gravitational interactions will lead to particle production. This includes the thermal bath, dark matter, and gravitational radiation. Here, we compute the spectrum of gravitational waves from the inflaton condensate during the initial phase of reheating. As particular examples of inflation, we consider the Starobinsky model and T models, all of which are in good phenomenological agreement with cosmic microwave background anisotropy measurements. The T models are distinguished by the shape of the potential about its minimum and can be approximated by V ∼ ϕ k , where ϕ is the inflaton. Interestingly, the shape of the gravitational wave spectrum (when observed) can be used to distinguish among the models considered. As we show, the Starobinsky model and T models with k = 2 , provide very different spectra when compared to models with k = 4 or k > 4 . Observation of multiple harmonics in the spectrum can be interpreted as a direct measurement of the inflaton mass. Furthermore, the cutoff in frequency can be used to determine the reheating temperature. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Optical Strain Sensing for Particle Detection

Optomechanical strain sensing provides attractive opportunities for novel particle detection schemes, as well as studying stress-induced (i.e. non-radiogenic) phonon bursts, which have been demonstrated to limit the coherence times of superconducting qubits and are a suspected culprit in the low energy excesses observed by many dark matter direct detection experiments. We are investigating SiN microring optical resonator strain sensors, developed at Purdue University, for applications in fundamental particle sensing and QIS. These sensors can be embedded in the substrate upon which superconducting qubits are patterned, providing a handle to distinguish decoherence events of radiogenic origin from those due to crystal stress. In a similar way, these sensors can be operated in conjunction with superconducting detectors (e.g., MKIDs, TES) to enable multi-channel readout of particle interactions in the device substrate or serve as anticoincidence detectors, which may be required to ident ify low-energy interactions from dark matter particles down to the fermionic thermal relic mass limit of a few keV. Such sensors can potentially be used to directly observe resonant scattering processes of gamma rays (and perhaps neutrinos) where no detectable quanta are produced in the target, via the microscopic stress induced by the momentum transfer to the (fixed-in-place) crystal lattice as a whole. These strain sensors have so far found application in photonics and communications, but have yet to be adopted for HEP uses, where they can provide unique capabilities in the search for dark matter as well as understanding and improving the coherence times of superconducting qubits.

43 PARTICLE ACCELERATORS↗

High-Fidelity Modeling of Fuel-To-Coolant Thermomechanical Transport Behaviors Under Transient Conditions

This report summarizes the work completed under NEUP project number 21-24006. The objectives of this project are to advance the high-fidelity modeling capabilities and important phenomena that is important for high-burnup UO 2 and accident tolerant fuels (ATF) during transient conditions. Accurate modeling of the time-dependent phenomena that impact material performance must be used to determine the figures of merit and safety margin. Phenomena such as fuel fragmentation, cladding oxidation, pellet-clad interaction, clad ballooning, and clad rupture are examples that pose challenges to modeling during these transients. This project focused on the development of high-fidelity tightly coupled multiphysics models that can capture the time-dependent material response and associated thermal hydraulic conditions during these events. These models can then be validated against existing separate effects tests and in-pile integral experiments and will be used to model Transient Reactor Test facility (TREAT) loss-of-coolant accidents (LOCA) experiments. To achieve the project objective, we used a combination of NEAMS and NRC codes to model various LOCA test sets for the separate effects and in-pile integral experiments. BlueCRAB tool set, which can accurately predict material response at a sub-fuel pin level, as well as modeling the entire reactor system response to these events. Fuel performance was modeled using BISON (various versions) and FAST (version 1.2.1). BISON and FAST can model on a sub-fuel pin level the fuel performance under transient conditions. Both have simplified thermal hydraulic models that are capable of providing basic coolant boundary conditions. To better capture the thermomechanical interaction between the fuel, clad, and coolant, more sophisticated thermal hydraulic models are necessary.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Gas-driven short disconnection mitigates thermal runaway in Li-ion batteries under mechanical abuse

Mechanical abuse poses a critical safety risk to Li-ion batteries by inducing internal short circuits that initiate thermal runaway. Remarkably, voltage recovery frequently emerges during thermal runaway initiation, a phenomenon that conventional theories fail to explain. Here, our study develops a new multiphysics mechanism to explain voltage recovery, termed gas-driven short disconnection, whereby internal gas pressure mechanically disengages short-circuit contacts and causes the cell voltage to rebound. This mechanism incorporates gas generation and its structural impact on the short circuit. Real-time optical and thermal imaging and X-ray computed tomography reveal fluid-structure interaction between internal gas flow and adjacent shorting contacts. We establish a mechanistic framework linking gas-driven short disconnection to cell-level voltage and temperature responses, elucidating the extension–truncation pattern of voltage recovery. Furthermore, thermal regime maps show that a voltage recovery duration exceeding 5 s correlates with limited temperature rise below 150 °C, indicating that sustained short-circuit disconnection suppresses Joule heating. Additionally, a dimensionless criterion is deduced from scaling analysis for physical plausibility of gas-driven short disconnection in mechanically abused cells. This finding inspires smart venting control, which regulates gas release to maintain the internal pressure while dissipating gas enthalpy, thereby providing a device-level strategy for thermal runaway mitigation.

Gas-driven short disconnection↗

Hydrological and Thermal Dynamics of a Supra‐Permafrost Subterranean Estuary

Subterranean estuaries (STEs), where groundwater interacts with seawater, influence surface and subsurface coastal ecology and biogeochemistry. In Arctic-STEs overlying permafrost, groundwater flow and heat transport determine the fate of organic matter. Yet, direct observations of groundwater flow and heat and solute transport processes in Arctic STEs remain limited. This study characterized groundwater flow paths and fluxes and heat transport within an Arctic-STE along Alaska's Beaufort Sea coast during thawing, summer, and freeze-up. Intertidal seabed temperature-depth profiles collected along a 10-m transect captured the active groundwater flow period, from thaw and flow onset in mid-June to freeze-up in late-September. During this period, aquifer geometry evolved non-uniformly due to spatially varying thaw rates across the STE (mean (m) thaw depths–beach: 0.25 to 0.55–0.6 m on 20 June, 25 July, 1 October; seabed: 0.6–0.9 m from 25 July to 1 October). Groundwater and surface water levels, salinity, and subsurface temperature profiles measured over tidal time scales were interpreted alongside groundwater flow-heat transport numerical simulations. Fresh groundwater discharge was sporadic during thawing (m: 0.32 m 3 /day/m), abundant in summer (m: 0.45 m 3 /day/m), and was largely absent during freeze-up. During freeze-up, groundwater flow was driven exclusively by seawater recirculation via tidal pumping (from thawing to summer to freeze-up: 0.00025–0.15–0.5 m3/day/m) and convection. Heat advection dominated near aquatic interfaces (shaping intertidal ice), and conduction controlled vertical temperature gradients in low-flow and unsaturated sediments. These findings will help predict how prolonged summers will alter Arctic-STE cryo-hydrology and biogeochemistry.

54 ENVIRONMENTAL SCIENCES↗

Pyrolysis temperature and soil depth interactions determine PyC turnover and induced soil organic carbon priming

Pyrogenic organic carbon (PyC) is a complex, heterogeneous class of thermally altered organic substrates, but its dynamics and how its behavior changes with soil depth remain poorly understood. We conducted a laboratory incubation study to investigate the interactive effects of pyrolysis temperature and soil depth on the turnover of PyC compared to its precursor wood and native SOC (NSOC). We incubated dual-labeled (13C and 15N) jack pine pyrogenic organic matter produced at 300 °C (PyC300), 450 °C (PyC450), and their precursor pine wood in a fine-loamy, mixed-conifer forest soil for 745 days. A mixture of surface (0–10 cm) and subsurface (50–70 cm) forest soils, with and without labeled biomass were incubated in the dark at 55% soil water field capacity and 25 °C. Total 13C from PyC and wood mineralized as 13C-CO2 (as % of C added to soil) declined with an increase in pyrolysis temperature as follows: 54 ± 7.7% for wood, 3.1 ± 0.2% for PyC300, and 0.94 ± 0.08% for PyC450. Furthermore, after 2 years, soil depth interacted with pyrolysis temperature to affect C turnover, with total wood C losses significantly declining from 70.6% in surface soils to 37.5% in subsurface soil, while total losses of PyC300 and PyC450 were unaffected by differences between surface and subsurface soils. Wood induced negative priming (i.e., decreased mineralization rates) in surface soil at days 3 and 60, while PyC300 induced positive priming (i.e., increased mineralization rates) in subsurface soil at day 60. After 2 years, unlabeled NSOC losses increased from 9.2 ± 0.8% of NSOC in unamended treatments to 16.5 ± = 2.6% of NSOC with PyC450 additions. Our results suggest that PyC pyrolyzed at a given temperature can mineralize at similar rates between soil depths, and high amounts of PyC450 in subsurface soils can stimulate NSOC losses. These findings indicate that soil depth imposes critical controls on PyC dynamics belowground.

13C-labeling↗

Andrew Dieringer Poster for review

Silicon carbide has been identified as a useful material for nuclear application due to its heat resistance, low neutron absorbing cross-section, chemical inertness, and its rigidity as a structural material. These properties make it very favorable for high temperature environments such as in TRISO fuel and advanced reactor designs. Treatments such as n-doping, where carrier atoms are added to increase the number of free electrons, are expected to further improve properties such as thermal conductivity and electrical resistivity. Due to the high amount of neutron interactions in a nuclear reactor, it is expected that silicon carbide used in a reactor will be passively n-doped via transmutation. Studying the effects of n-doping in silicon carbide can help us better understand how the material will operate under real world conditions. We have found that n-doping the SiC increases both thermal and electrical conductivity, providing positive feedback under reactor usage. Previously it had been thought that under reactor conditions material properties of SiC could only degrade due to defects caused by neutron interactions. This study shows that transmutation doping can help to counteract and slow this process. This research shows that SiC can be used in nuclear reactor components contrasting with more costly and complicated alternative materials.

36 - MATERIALS SCIENCE↗

Asymmetric reheating by primordial black holes

Here we investigate Hawking evaporation of a population of primordial black holes (PBHs) prior to big bang nucleosynthesis as a mechanism to achieve asymmetric reheating of two sectors coupled solely by gravity. While the visible sector is reheated by the inflaton or a modulus, the dark sector is reheated by PBHs. Compared to inflationary or modular reheating of both sectors, there are two advantages: (i) inflaton or moduli mediated operators that can subsequently thermalize the dark sector with the visible sector are not relevant to the asymmetric reheating process and (ii) the mass and abundance of the PBHs provide parametric control of the thermal history of the dark sector, and in particular the ratio of the temperatures of the two sectors. Asymmetric reheating with PBHs turns out to have a particularly rich dark sector phenomenology, which we explore using a single self-interacting real scalar field in the dark sector as a template. Four thermal histories, involving nonrelativistic and relativistic dark matter at chemical equilibrium, followed by the presence or absence of cannibalism, are explored. These histories are then constrained by the observed relic abundance in the current Universe and the Bullet Cluster. The case where PBHs dominate the energy density of the Universe, and reheat both the visible as well as the dark sectors, is also treated in detail.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Resonant interaction between phonons and PbTe/PbSe (001) misfit dislocation networks

Here this work aims at a quantitative and mechanistic understanding of the dynamic process of the phonon-dislocation interaction in PbTe/PbSe (001) heterostructures using the Concurrent Atomistic-Continuum (CAC) method as the simulation tool. The misfit dislocation network and the atomic-scale dislocation core structure obtained in the simulations are found to agree reasonably well with the experimental observations of the PbTe/PbSe (001) interface. Through visualizing the dynamic interaction between phonons and dislocations, as well as quantifying the dislocation vibration amplitude, the phonon energy transmission, and the thermal resistance of the misfit interfaces, this work has illustrated and quantified two mechanisms for phonon-dislocation interaction: (1) phonon scattering by the strain field of dislocations, and (2) phonon scattering by dislocations that vibrate via the local modes of a dislocation network; the latter, leads to resonant phonon-dislocation interaction, which is manifested as local maxima of out-of-phase vibration of the atoms on the two sides of the slip plane, leading to local minima of the energy transmission in the heterostructure that contains one interface. The local vibrational modes are found to be excited only by shear stress induced by transverse phonons. Among various resonant modes, the one with the lowest frequency has the strongest effect. This work has also demonstrated the collective motion of dislocations under ultrafast phonon pulses. In addition, the dynamic properties of the misfit dislocation network localized within one interface are found to be significantly altered by the presence of misfit dislocations at other interfaces, thus further confirming the cooperative dynamic nature of the motion of dislocations and phonons.

36 MATERIALS SCIENCE↗

Effects of Polymer Morphology on Solvent and Catalyst Accessibility during Polyethylene and Polystyrene Autoxidation

Efficient catalytic deconstruction of plastics requires facile solvent and catalyst access to polymer substrates to minimize mass transfer effects. Autoxidation using Co(II) acetate, Mn(II) acetate, and a radical carrier in acetic acid is a promising strategy to deconstruct mixed plastic waste, yet the role of polymer morphology in governing solvent and catalyst accessibility remains poorly understood. Here, in situ simultaneous small- and wide-angle X-ray scattering (SAXS/WAXS), complemented by X-ray fluorescence (XRF) imaging and high-pressure differential scanning calorimetry (DSC), were used to elucidate interactions between acetic acid, a Co/Mn catalyst solution, and semicrystalline polyethylene (PE) and amorphous polystyrene (PS) from room temperature to 160 °C. In PE, acetic acid and catalyst access were confined to amorphous regions and cryomilled particle interfaces at room temperature, while crystalline lamellae remained intact after soaking for up to 34 h. Increasing temperature enabled solvent uptake into PE, followed by solvent-assisted softening above 100 °C, and a modest melting-point depression that removed lamellar transport barriers upon melting. Conversely for PS, acetic acid penetrated the glassy polymer without inducing chain mobility until the glass transition was reached, above which the observed structural changes were consistent with enhanced segmental mobility which enabled bulk penetration. These results suggest that polymer morphology and thermally activated physical transitions arising from diffusion and polymer–solvent interactions can influence whether autoxidation of plastics is transport-limited or kinetically controlled, providing a framework for aligning reaction conditions with reaction outcomes.

09 BIOMASS FUELS↗

Evaluation of Phase Change Plaster/Paste Composites for Building Envelopes

Thermal energy storage (TES) materials increase a building’s thermal mass and provide the flexibility to shave and time-shift energy use. These materials are needed to enable grid-interactive efficient buildings, allowing building occupants to lower costs by leveraging free ambient heating/cooling as well as shifting consumption to cheaper electricity periods. Phase change materials (PCMs) that store heat through a solid-liquid/solid-solid transformation are of particular interest for TES because of their ability to store large amounts of energy across a constant temperature or very small temperature range. Furthermore, previous studies on PCM building envelopes evaluated products that may only be incorporated as part of new construction and are not easily applicable to existing, energy-intensive buildings. In this work, we leverage laboratory PCM characterization and whole-building energy simulation to study the energy and cost savings of PCM plaster/paste coatings, which can be applied post construction to both new builds and retrofits of existing buildings (about 40% of residential buildings in the United States fall into the retrofit category). We evaluated the energy impact of PCM plaster/paste composites for a single-family residential building in the United States, including layer design (location and thickness), composite properties (phase change temperature, energy density, and shape of the enthalpy curve), and U.S. climate zone. The enthalpy curve shape of PCM shows that phase change temperature and energy density are not the only two parameters that must be considered for PCM selection. Maximizing the energy density amid the effective TES zone is key to boosting energy savings. We also studied PCM price targets with the aim of achieving reasonable payback periods based on both block and time-of-use electricity rates. Moreover, we developed an empirical equation to provide a rough estimate of the energy savings potential of incorporating PCM without the need to perform detailed simulations. These results will help guide the selection and design of PCM plaster/paste composite elements for residential building envelopes.

ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION↗