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At least 199 records · Page 11

An A- and B-Site Substitutional Study of SrFeO3−δ Perovskites for Solar Thermochemical Air Separation

An A‑ and B‑site substitutional study of SrFeO3−δ perovskites (A’xA1−xB’yB1−yO3−δ, where A = Sr and B = Fe) was performed for a two‑step solar thermochemical air separation cycle. The cycle steps encompass (1) the thermal reduction of A’xSr1−xB’yFe1−yO3−δ driven by concentrated solar irradiation and (2) the oxidation of A’xSr1−xB’yFe1−yO3−δ in air to remove O2, leaving N2. The oxidized A’xSr1−xB’yFe1−yO3−δ is recycled back to the first step to complete the cycle, resulting in the separation of N2 from air and concentrated solar irradiation. A-site substitution fractions between 0 ≤ x ≤ 0.2 were examined for A’ = Ba, Ca, and La. B-site substitution fractions between 0 ≤ y ≤ 0.2 were examined for B’ = Cr, Cu, Co, and Mn. Samples were prepared with a modified Pechini method and characterized with X-ray diffractometry. The mass changes and deviations from stoichiometry were evaluated with thermogravimetry in three screenings with temperature- and O2 pressure-swings between 573 and 1473 K and 20% O2/Ar and 100% Ar at 1 bar, respectively. A’ = Ba or La and B’ = Co resulted in the most improved redox capacities amongst temperature- and O2 pressure-swing experiments.

14 SOLAR ENERGY↗

PDMS ‐silica composite gas separation membranes by direct ink writing

Abstract Polydimethylsiloxane (PDMS)‐based membranes containing amine‐functionalized and unfunctionalized silica particles were fabricated via direct ink writing for CO 2 /N 2 gas separation. The printability of the inks was evaluated by rheological measurements, while spectroscopy, microscopy, thermal measurements, and mechanical testing were employed to characterize the printed membranes. The surface morphology of the membranes revealed the absence of voids, demonstrating their suitability for gas separation. The printed membranes also exhibited desirable thermal and mechanical properties (i.e., thermal degradation temperature of 518 °C and tensile strength as high as 1.178 MPa with 529% elongation). The PDMS‐based membranes generally displayed high permeability for CO 2 but slightly low selectivity for the CO 2 /N 2 gas pair. The best‐combined permeability‐selectivity performance of 8794 barrer and selectivity of 11.64 was demonstrated by the printed PDMS membrane containing no SiO 2 fillers. The inclusion of unfunctionalized SiO 2 particles generally increased the membrane's gas permeability but compromised the selectivity. In contrast, membranes with amine‐functionalized silica showed improved selectivity compared to membranes containing unfunctionalized silica. Overall, the performance and characteristics offered by the PDMS/silica composite membranes demonstrated the potential of 3D printing as an economical and sustainable fabrication approach to developing materials for carbon capture applications.

Gutierrez, Dianne B.↗

Thermomechanical conversion in metals: dislocation plasticity model evaluation of the Taylor-Quinney coefficient

Using a partitioned-energy thermodynamic framework which assigns energy to that of atomic configurational stored energy of cold work and kinetic-vibrational, in this study we derive an important constraint on the Taylor-Quinney coefficient, which quantifies the fraction of plastic work that is converted into heat during plastic deformation. Associated with the two energy contributions are two separate temperatures – the ordinary temperature for the thermal energy and the effective temperature for the configurational energy. We show that the Taylor-Quinney coefficient is a function of the thermodynamically defined effective temperature that measures the atomic configurational disorder in the material. Finite-element analysis of recently published experiments on the aluminum alloy 6016-T4 [1], using the thermodynamic dislocation theory (TDT), shows good agreement between theory and experiment for both stress-strain behavior and temporal evolution of the temperature. The simulations include both conductive and convective thermal energy loss during the experiments, and significant thermal gradients exist within the simulation results. Computed values of the differential Taylor-Quinney coefficient are also presented and suggest a value which differs between materials and increases with increasing strain.

36 MATERIALS SCIENCE↗

A multiphysics model of the versatile test reactor based on the MOOSE framework

The traditional modeling approach for sodium fast reactor cores relies on separate physics models, where the fuel performance, thermal–hydraulics, and neutronics calculations required to predict the core physics characteristics for nominal conditions are decoupled by relying on user-imposed boundary conditions. Here, this paper aims at evaluating the impact of multiphysics simulations for predicting the core characteristics of the Versatile Test Reactor, which is being designed as a 300-MWt sodium-cooled fast reactor. The purpose of the Versatile Test Reactor is to accelerate the testing of advanced nuclear materials in the United States. The proposed multiphysics model relies on the Griffin reactor physics code, the SAM thermal–hydraulic system code, the BISON fuel performance code, as well as generic Multiphysics Object-Oriented Simulation Environment capabilities implemented in the open-source tensor mechanics module. For k eff calculations, the introduction of a tight coupling between the neutronics, thermo-mechanical and thermal–hydraulics models induces a change of around 543 pcm in the eigenvalue, compared to the traditional standalone neutronics calculation where approximate temperature profiles are used. The multiphysics model is then employed for quantifying the impact of the thermal conductivity uncertainties on some of the key figures of merit, such as the fuel centerline temperature, assembly powers, and keff for nominal core conditions. As anticipated, uncertainties on fuel thermal conductivity mostly impact the fuel centerline temperature, and to a lesser extend the k eff .

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Charge carrier dynamics in two-dimensional hybrid perovskites: Dion–Jacobson vs. Ruddlesden–Popper phases

Two-dimensional (2D) halide perovskites are promising materials for environmentally stable next-generation optoelectronic device applications. Besides the widely investigated Ruddlesden–Popper (RP) phases, Dion–Jacobson (DJ) phases are attracting considerable attention due to their rapid emergence as efficient solar cell materials. However, there is very little atomistic understanding of the charge carrier dynamics under ambient conditions for these DJ-phases, limiting the possibilities to tune their optoelectronic performances through compositional engineering routes. In this study, by combining nonadiabatic molecular dynamics with time-domain density functional theory methods at room temperature, we compare the dominant non-radiative carrier recombination and dephasing processes in RP and DJ monolayered lead halide perovskites. Our systematic study demonstrates that performance-limiting nonradiative carrier recombination processes greatly depends on the electron–phonon interactions induced by structural fluctuations and instantaneous charge localization in these materials. The stiffer interlayer packing due to the presence of single spacer dications, which separates the lead iodide slabs, reduces the thermal fluctuations in the DJ-phase to a greater extent than that in the RP-phase 2D-perovskites. Specific electronic coupling between the closely spaced lead iodide layers enhances the delocalization of band-edge charge densities in DJ-phase systems. Compared to the RP-phase, reduced inelastic electron–phonon scattering in DJ-phase perovskites significantly limits intrinsic non-radiative recombination processes. The consequent enhancement in the photogenerated charge carrier lifetime makes DJ-phase perovskites potentially suitable for various optoelectronic devices. The computational insights gained from this study allow us to outline a set of robust design principles for DJ-phase perovskites to strategically tune their optoelectronic properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Air separation via two-step solar thermochemical cycles based on SrFeO 3-δ and (Ba,La) 0.15 Sr 0.85 FeO 3-δ perovskite reduction/oxidation reactions to produce N 2 : rate limiting mechanism(s) determination

Two-step solar thermochemical cycles based on reversible reactions of SrFeO 3–δ and (Ba,La) 0.15 Sr 0.85 FeO 3–δ perovskites were considered for air separation. The cycle steps encompass (1) the thermal reduction of SrFeO 3–δ or (Ba,La) 0.15 Sr 0.85 FeO 3–δ perovskites driven by concentrated solar irradiation and (2) oxidation in air to remove O 2 and produce N 2 . Rate limiting mechanisms were examined for both reactions using a combination of isothermal and non-isothermal thermogravimetry for temperature-swings between 673 and 1373 K, heating rates of 10, 20, and 50 K min –1 , and O 2 pressure-swings between 20% O 2 /Ar and 100% Ar at atmospheric pressure. Evolved O 2 and associated lag due to transport behavior were measured with gas chromatography and used with measured sample temperatures to predict equilibrium compositions from a compound energy formalism thermodynamic model. Measured and predicted chemical equilibrium changes in deviation from stoichiometry were compared. Rapid chemical kinetics were observed as the samples equilibrated rapidly for all conditions, indicative that heat and mass transfer were the rate limiting mechanisms. Furthermore, the effects of bulk diffusion (or gas diffusion through the bed or pellet) were examined using pelletized and loose powdered samples and determined to have no discernable impact.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Sweeping Jet Film Cooling at High Blowing Ratio on a Turbine Vane

Abstract Experimental and numerical investigations were performed to study the effects of high blowing ratios and high freestream turbulence on sweeping jet film cooling. Experiments were conducted on a nozzle guide vane suction surface in a low-speed linear cascade at a range of blowing ratios of 0.5–3.5 and freestream turbulence of 0.6% and 14.3%. Infrared thermography was used to estimate the adiabatic cooling effectiveness. Thermal field and boundary layer measurements were conducted at a cross-plane at x/D = 12 downstream of the hole exit. Results were compared with a baseline 777-shaped hole and showed that the sweeping jet hole has improved cooling effectiveness at high blowing ratios (M > 1). The thermal field data revealed that the coolant separates from the surface at high blowing ratios for the 777-shaped hole while the coolant remains attached for the sweeping jet hole. Boundary layer measurements further confirmed that due to the sweeping motion of the jet, the effective jet momentum of the sweeping jet hole remains much lower than that of a 777-shaped hole. Thus, the coolant remains closer to the wall even at high blowing ratios. Large Eddy simulations (LES) were performed for both the sweeping jet and 777-shaped hole to evaluate the interaction between the coolant jet and the freestream in the near hole regions. Results showed that 777-shaped hole has a strong jetting at high blowing ratio that originates inside the hole breakout edges thus causing the jet to blow-off from the surface. In contrast, the sweeping jet does not show this behavior due to its internal geometry and flapping motion of the jet.

Engineering↗

Collection of Aerosol Particles in a Single-Stage, High Gradient Magnetic Collector

The collection of aerosol particles that have magnetic components such as actinides, Co/Ni/Fe, brass, and alloys are of interest in the nuclear industry and for regulatory applications. The collection of these particles is important for monitoring and a number of collection approaches have been developed based on separations mechanisms including size, mass, electrical or thermal properties. In this work, we present the performance of a single-stage, high gradient magnetic collector with a nickel foam matrix for removing airborne magnetic particles. The collection efficiencies for two different particle size regimes and compositions (NaCl and Fe 3 O 4 below 200 nm and SiO 2 and Fe 3 O 4 at 1-2 μm) were measured to assess the performance of the magnetic collector. The high gradient magnetic collector did not remove nanosized magnetic Fe 3 O 4 particles any more effectively than non-magnetic NaCl particles. However, in the larger size range, the collector more efficiently removed Fe 3 O 4 particles compared to SiO 2 with a collection efficiency of 99% compared to 84% for SiO 2 . The removal mechanism could be attributed to both filtration and the high gradient magnetic field.

54 ENVIRONMENTAL SCIENCES↗

Multi-physics Topology OPtimization and Additive Manufacturing for High-temperature Heat Exchangers

This research significantly advances the understanding of high-temperature heat exchanger design through an integrated approach that combines topology optimization (TO), triply periodic minimal surface (TPMS) structures, additive manufacturing (AM) and thermohydraulic testing. Each of these components contributes uniquely to a unified, high-performance design, fabrication and testing workflow. Topology optimization serves as the foundation of the design methodology by providing a systematic way to determine the most effective material layout for separating hot and cold fluids while maximizing thermal performance. The researchers introduced a novel three-material optimization framework using two density fields to represent hot fluid, cold fluid, and solid domains. This approach enables automated discovery of optimal shapes and flow paths that cannot be intuitively designed, especially under constraints imposed by manufacturing technologies. Furthermore, constraints such as minimal wall thickness and overhang angles were embedded into the optimization process, ensuring that resulting designs are not only thermally efficient but also manufacturable using modern additive techniques. In parallel, the study delves into the use of Gyroid-based TPMS geometries for constructing the core of the heat exchanger. TPMS structures are known for their high surface area, excellent fluid mixing capabilities, and minimal pressure drop characteristics. The researchers applied a data-driven modeling framework using Heteroscedastic Sparse Gaussian Process Regression (HSGPR) combined with genetic algorithms. This allowed for the rapid evaluation and optimization of key geometric parameters such as frequency, iso-value, and phase shift. The result was a set of Gyroid structures tailored for high heat transfer and low flow resistance, demonstrating clear improvements over conventional straight-channel designs. After the designing process, additive manufacturing played a critical role by turning these highly complex, optimized geometries into physical components. Utilizing Laser Powder Bed Fusion (LPBF) with Haynes 282, the study demonstrated the feasibility of fabricating these heat exchangers at high precision. Post-processing methods, including dilation-erosion operations, were applied to ensure local features adhered to self-supporting constraints. The fabricated structures were then subjected to thermohydraulic testing under conditions representative of supercritical CO 2 Brayton cycles, validating the predicted performance and confirming the viability of the full design-to-fabrication pipeline. Finally, thermohydraulic testing across the above studies served as a crucial experimental validation of advanced heat exchanger. Under consistent high-temperature and high-pressure conditions using supercritical CO 2 , the testing demonstrated that both TO and Gyroid-based TPMS designs significantly outperformed conventional straight-channel HXs. The TO design achieved a 115% increase in UA and NTU and a 27.6% boost in gravimetric power density, while the data-driven optimized Gyroid design delivered a 166% increase in UA and NTU and improved effectiveness from 68.7% to 86.1%. These results validate the simulation models, confirm the manufacturability of complex geometries under AM constraints, and provide key insights into design-performance trade-offs, thereby advancing the development of high-efficiency, compact heat exchangers for extreme environments.

36 MATERIALS SCIENCE↗

Comparison of Thermal Management Approaches for Integrated Traction Drives in Electric Vehicles

The continuous push to increase power densities of electric vehicle (EV) traction drive systems necessitates combining electric motor and power electronics into one unit. A single, compact traction drive unit with fewer interconnecting components also facilitates fast, automated assembly of electric vehicles, driving production costs down and enabling wider adoption of EVs. There are a number of challenges associated with the integration of power electronics with the electric machine, including thermal management of the combined traction drive system. However, one important benefit of integration from the thermal management system perspective is the potential for using a single fluid loop instead of two separate cooling systems for the electric machine and the power electronics/inverter. This paper reviews several integration approaches and, employing finite element analysis (FEA), compares thermal management solutions for the combined electric machine and power electronics systems. Namely, three different scenarios are modeled: (1) independent component (motor and power electronics) cooling, which is compared to the combined cooling system approach for (2) radially and (3) axially integrated power electronics modules into the motor enclosure. Temperature distributions for selected thermal loads and thermal resistances from the key heat-generating components to the cooling fluid are compared for each scenario.

47 OTHER INSTRUMENTATION↗

Chemical freeze-out parameters of net-kaons in heavy-ion collisions

In this work, we study chemical freeze-out parameters for heavy-ion collisions by performing two different thermal analyses. We analyze results from thermal fits for particle yields, as well as, net-charge fluctuations in order to characterize the chemical freeze-out. The Hadron Resonance Gas (HRG) model is employed for both methods. By separating the light hadrons from the strange hadrons in thermal fits, we study the proposed flavor hierarchy. For the net-charge fluctuations, we calculate the mean-over-variance ratio of the net-kaon fluctuations in the HRG model at the five highest energies of the RHIC Beam Energy Scan (BES) for different particle data lists. We compare these results with recent experimental data from the STAR collaboration in order to extract sets of chemical freeze-out parameters for each list. We focused on particle lists which differ largely in the number of resonant states. By doing so, our analysis determines the effect of the amount of resonances included in the HRG model on the freeze-out conditions. Our findings have potential impact on various other models in the field of relativistic heavy ion collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Observation of solid-state bidirectional thermal conductivity switching in antiferroelectric lead zirconate (PbZrO 3 )

Materials with tunable thermal properties enable on-demand control of temperature and heat flow, which is an integral component in the development of solid-state refrigeration, energy scavenging, and thermal circuits. Although gap-based and liquid-based thermal switches that work on the basis of mechanical movements have been an effective approach to control the flow of heat in the devices, their complex mechanisms impose considerable costs in latency, expense, and power consumption. As a consequence, materials that have multiple solid-state phases with distinct thermal properties are appealing for thermal management due to their simplicity, fast switching, and compactness. Thus, an ideal thermal switch should operate near or above room temperature, have a simple trigger mechanism, and offer a quick and large on/off switching ratio. In this study, we experimentally demonstrate that manipulating phonon scattering rates can switch the thermal conductivity of antiferroelectric PbZrO 3 bidirectionally by –10% and +25% upon applying electrical and thermal excitation, respectively. Our approach takes advantage of two separate phase transformations in PbZrO 3 that alter the phonon scattering rate in different manners. In this study, we demonstrate that PbZrO 3 can serve as a fast (<1 second), repeatable, simple trigger, and reliable thermal switch with a net switching ratio of nearly 38% from ~1.20 to ~1.65 W m –1 K –1 .

25 ENERGY STORAGE↗

Optimization of Preparation Method, Nucleating Agent, and Stabilizers for Synthesizing Calcium Chloride Hexahydrate (CaCl2.6H2O) Phase Change Material

This study investigates improvements in low-cost latent heat storage material calcium chloride hexahydrate (CaCl2.6H2O). Its melting point is between 25 and 28 °C, with relatively high enthalpy (170–190 J/g); however, this phase change material (PCM) shows supercooling and phase separation. In CaCl2.6H2O incongruent melting causes lower hydrates of CaCl2 to form, which affects the overall energy storage capacity and long-term durability. In this work, PCM performance enhancement was achieved by adding SrCl2.6H2O as a nucleating agent and NaCl/KCl as a stabilizer to prevent supercooling and phase separation, respectively. We investigated the PCM preparation method and optimized the proportions of SrCl2.6H2O and NaCl/KCl. Thermal testing for 25 cycles combined with DSC and T-history testing was performed to observe changes in enthalpy, phase transitions and supercooling over the extended period of usage. X-ray diffraction was used to verify crystalline structure in the compounds. It was found that the addition of 2 wt.% of SrCl2.6H2O reduced supercooling from 12 °C to 0 °C compared to unmodified CaCl2.6H2O. The addition of 5 wt.% NaCl or KCl proved to effectively suppress separation and the melting enthalpy achieved was 169 J/g–178 J/g with congruent melting over 25 cycles, with no supercooling and almost no reduction in the latent heat.

42 ENGINEERING↗

Sensitivity analysis of thermal contact conductance modeling to inform MiniFuel irradiation capsule designs

The MiniFuel irradiation platform has been developed by Oak Ridge National Laboratory as a flexible, high-throughput separate effects testing capability within the High Flux Isotope Reactor (HFIR). Finite element thermal models are relied upon to design MiniFuel experiments to achieve a specific time-averaged irradiation temperature for experimental objectives. A previous study identified that uncertainty in the component heat generation rates and thermal contact conductance (TCC) model are the most significant contributors to predicted fuel temperature variance. To address both sources of uncertainty, this work performs sensitivity analysis on the TCC model to identify high-impact, high-uncertainty parameters that contribute to fuel temperature variance. The TCC model is analyzed in increasing detail, first using a standalone Python code, then again after coupling Python to the BISON fuel performance code. Furthermore, the parameters with the largest contributions to fuel temperature variance which can be reduced through design changes are identified as the initial subcapsule gas pressure, contact pressure between the fuel and dish, and the effective surface roughness of the interface. A set of design recommendations for future capsule designs has been established and applied to reduce the previously quantified average fuel temperature uncertainty ranges of ± 40 °C in the HFIR vertical experiment facilities (VXF) and ± 80 °C in the removable beryllium (RB) reflector to approximately ± 32 °C and ± 53 °C, respectively. This equates to a 21 % and 33 % reduction in the uncertainty range of the average fuel temperature for VXF and RB, respectively.

BISON↗

Continued performance improvement and integration of MOOSE's thermal-hydraulics capabilities (M3 Milestone Report)

This work introduces performance, robustness and workflow improvements to Multiphysics Object-Oriented Simulation Environment (MOOSE)-based thermal-hydraulics solvers. It presents work related to the acceleration of segregated fluid dynamics algorithms, which show approximately a factor of 10 speedup compared to the preceding implementation. Additionally, we discuss approaches to use advanced, Schurr complement-based, field split preconditioners for monolithic solution algorithms relying on the finite volume method. The presence of the Rhie-Chow interpolation makes the utilization of this preconditioner challenging, but the results indicate that for a moderately large problem a factor of 3.4 speedup can be achieved in conjunction with a factor of 3.5 reduction in memory usage. Furthermore, we introduce several pseudo-time stepping approaches to MOOSE for the robust convergence to steady-state solutions when steady-state solves don't converge due to the initial guesses being too far from the solution in Newton's method. Every MOOSE-based application has access this algorithm and can benefit from its use. Moreover, several new avenues have been presented for importing meshes from commercial software which make meshing easier. Lastly, the Component system within the Thermal-Hydraulics Module (THM) of MOOSE is abstracted by separating geometry- and physics-related properties.

97 MATHEMATICS AND COMPUTING↗

Catastrophic Cooling Instability in Optically Thin Plasmas

The solar corona is the prototypical example of a low-density environment heated to high temperatures by external sources. The plasma cools radiatively, and because it is optically thin to this radiation, it becomes possible to model the density, velocity, and temperature structure of the system by modifying the MHD equations to include an energy source term that approximates the local heating and cooling rates. The solutions can be highly inhomogeneous and even multiphase because the well-known linear instability associated with this source term, thermal instability, leads to a catastrophic heating and cooling of the plasma in the nonlinear regime. Here we show that there is a separate, much simpler linear instability accompanying this source term that can rival thermal instability in dynamical importance. The stability criterion is the isochoric one identified by Parker (1953), and we demonstrate that cooling functions derived from collisional ionization equilibrium are highly prone to violating this criterion. If catastrophic cooling instability can act locally in global simulations, then it is an alternative mechanism for forming condensations, and due to its nonequilibrium character, it may be relevant to explaining a host of phenomena associated with the production of cooler gas in hot, low density plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Tuning the Wettability of Metal–Organic Frameworks via Defect Engineering for Efficient Oil/Water Separation

Zirconium-based metal–organic frameworks (MOFs) have attracted interest due to their chemical and thermal stabilities and structural tunability. In this article, we demonstrate the tuning of the wettability of a UiO-66 structure via defect-engineering for efficient oil/water separation. UiO-66 crystals with controlled levels of missing-linker defects were synthesized using a modulation approach. As a result, the hydrophilicity of the defect-engineered UiO-66 (d-UiO-66) can be varied. In addition, a thin layer of hydrophilic d-UiO-66 was successfully fabricated on a series of stainless steel meshes (d-UiO-66@mesh), which exhibited excellent superhydrophilic and underwater superoleophobic properties and displayed interesting separation performance for various oil/water mixtures.

36 MATERIALS SCIENCE↗

Hydrocarbon ladder polymers with ultrahigh permselectivity for membrane gas separations

Membranes have the potential to substantially reduce energy consumption of industrial chemical separations, but their implementation has been limited owing to a performance upper bound—the trade-off between permeability and selectivity. Although recent developments of highly permeable polymer membranes have advanced the upper bounds for various gas pairs, these polymers typically exhibit limited selectivity. We report a class of hydrocarbon ladder polymers that can achieve both high selectivity and high permeability in membrane separations for many industrially relevant gas mixtures. Additionally, their corresponding films exhibit desirable mechanical and thermal properties. Tuning of the ladder polymer backbone configuration was found to have a profound effect on separation performance and aging behavior.

Science & Technology - Other Topics↗