Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Dynamic Pressure”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Pt Particles on a Dynamic TiO 2 Support in Near-Ambient Conditions−Disentangling Size, Pressure, and Support Effects

Platinum particles on reducible oxides are known to form complex and highly dynamic catalyst systems at elevated pressures and temperatures, often adopting active structures that differ from those found at room temperature and under ultrahigh vacuum (UHV). Here, we study the oxidation and structural evolution of subnanometer Pt clusters and nanoparticles supported on rutile TiO 2 (110) across an oxygen pressure range from UHV to 0.1 mbar, using near-ambient pressure X-ray photoelectron spectroscopy (NAP-XPS), scanning tunneling microscopy (STM) under UHV and NAP conditions, and low-energy ion scattering (LEIS). Our results reveal distinct differences in oxidation behavior and thermal stability between Pt nanoparticles and clusters, which are further modulated by the support stoichiometry and oxygen pressure. Small Pt clusters become oxidized even at room temperature but are susceptible to accelerated sintering in 0.1 mbar O 2 at elevated temperatures. In contrast, well-crystallized Pt nanoparticles on near-stoichiometric TiO 2 show weaker oxidation. On a reduced, defective TiO 2 support, Pt instead quickly becomes deeply buried by new titania layers, which are formed during support reoxidation. This process appears to result primarily from interactions of the support with the gas phase, unlike the classical, selflimited encapsulation that is induced by the strong metal−support interaction (SMSI). Finally, we address the full complexity of real catalysts in a direct side-by-side comparison of the single-crystalline model system with a Pt-loaded TiO 2 powder catalyst (P25). We conclude that the stoichiometry of the model supports must be carefully chosen and controlled to accurately reproduce the expected state of powder supports during redox reactions.

metal nanoparticles↗
DOE OSTI2021

Electrical conductivity of Sn at high pressure and temperature

To date, temperature and conductivity have many outstanding implications in extreme environments but are yet to be fully understood under high pressure and temperature dynamic conditions. Here, we introduce an approach to provide high quality electrical conductivity results under dynamic loading conditions. Emphasis is given to address the skin depth effect's influence in a dynamic loading experiment by using thin films. The thin film samples in this study were at least 100 times thinner than previous samples in dynamic electrical conductivity experiments, increasing the current density to its full potential across the sample's entire cross section. Consideration of the skin depth accounts for at minimum a 4× scaling factor to the final electrical conductivity result that has been neglected in previous dynamic electrical conductivity studies. We also obtained improved signal-to-noise ratio with custom diagnostics optimized for better electrical impedance matching. Furthermore, these considerations were applied to Sn to assess electrical conductivity at elevated pressure and temperature. The high signal-to-noise ratio with reduced skin depth influence results in Sn allowing observation of the conductivity changes related to solid-to-solid and solid-to-liquid phase transitions. Additionally, we calculate the Sn thermal conductivity using the Wiedemann-Franz law for our experiments and compare against thermal transport dependent temperature measurements from previous work.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Evaluation of a novel mid-infrared pyrometer for dynamic material experiments

Dynamic experiments create high-pressure shock waves on the microsecond time scale (or smaller), compressing materials to high pressures and temperatures and enabling the study of material properties at these conditions. Other dynamic studies use quasi-isentropic compression to produce similar high pressures at much lower temperatures. High pressure experiments performed on dynamic platforms such as gas-guns, laser, and pinch machines generate up to several hundred GPa in the sample pressure conditions12. Related static studies include diamond anvil cells, which obtain high pressures and have extremely high precision, but are most often conducted at room temperature or modest temperature increases (often <2000K). By combining these methods, material properties across a wide range of thermodynamic conditions can be probed, and a high quality equation of state (EOS) constructed.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Integrating Experiments and Well Logs to Predict Caney Shale Static Mechanical Properties During Production with Supervised Machine Learning

Caney shale is one of the emerging oil reservoirs in Oklahoma. Understanding the impact of effective stress on its mechanical properties is critical for predicting hydraulic fracture geometry and overall hydrocarbon production. The objective of our study is to evaluate the impact of effective stress on the dynamic Young’s modulus using ultrasonic velocity measurements for Caney shale samples. A triaxial cell was utilized to measure ultrasonic (P-wave and S-wave) velocities for ten downhole Caney shale samples under various effective stresses to indirectly assess the impact of pore pressure change. The dynamic Young’s moduli estimated from these measurements were integrated with available conventional well logs (excluding sonic logs) and triaxial test results from Benge et al. (2021) to predict the static Young’s modulus using Random Forest (RF) and Extreme Gradient Boosting (XGBoost) models. The results showed that the estimated dynamic Young’s moduli from ultrasonic measurements were higher than the corresponding static Young’s modulus of cores from the same vertical well at similar depths. With increasing effective stress, the dynamic Young’s modulus increased for all samples. The estimated dynamic-to-static correction factor tended to be higher in zones of high neutron porosity (PHIN) and low density compared to other zones. Finally, SHapley Additive exPlanations (SHAP) for RF and XGBoost models identified depth, gamma ray (GR), and PHIN as key features for predicting the static Young’s modulus. This study enhances our understanding of the dynamic and static Young’s moduli for the Caney shale interval, as a function of effective stress and conventional well logs. The findings from this study can improve predictions of production throughout the well's lifespan by offering insights into the mechanical property degradation resulting from pore pressure depletion.

Kholy, Sherif M.↗
DOE OSTI2020

Isotope effects on the high pressure viscosity of liquid water measured by differential dynamic microscopy

In this paper, differential dynamic microscopy is performed in diamond anvil cells to measure the viscosity of water along the 24 °C isotherm to high-pressure by determination of the tracer diffusion coefficient of monodisperse silica spheres of known diameter and application of the Stokes-Einstein-Sutherland equation. This technique allows liquid samples to be compressed to greater pressure prior to freezing than with other viscometry methods. The highest-pressure measurement was made at 1.67 GPa, considerably deeper into the supercompressed regime than previously reported. The effect of isotopic composition is investigated with samples of normal water, heavy water, and partially deuterated water. When data below 0.25 GPa are excluded a free volume model fits the observed viscosities well yielding a theoretical glass transition density close to that observed in very-high-density amorphous ice. The improved fit above 0.25 GPa coincides with the loss of other anomalous behaviors in liquid water caused by hydrogen bonding and represents a transition to properties closer to those of a simple liquid.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Dynamic modeling studies of basin-scale pressure interference and CO 2 plume evolution in multi-well geologic CO 2 storage

This research employs numerical modeling to analyze how CO 2 plumes and pressure fronts evolve when CO 2 is injected into a single storage formation from multiple projects located in proximity. Here, this analysis also evaluates the extent to which injection well spacing alleviates pressure buildup in the absence of active pressure management tactics. The simulation approach was based on a single, homogenous saline aquifer in which CO 2 injection occurs under a one-injector baseline case and several multi-well cases where well spacing varies. Analysis results show that the extent of pressure buildup is in the range of tens or a few hundreds of kilometers and contingent upon the defining pressure buildup demarcating the front edge. For the geological setting evaluated in this paper, our analysis suggests that without active basin pressure management strategies, commercial-scale projects would likely need to be sited far apart to avoid pressure interference from one another. Analysis results show the radius of CO 2 plume varies approximately from 2 to 3 km from injection wells (each injecting 1 Mt/year for 30 years) depending on cases and modeling parameters assumed. Given the pressure interference, this paper thus draws attention to the importance of greater coordination among storage operators and regulatory stakeholders. Because this analysis assumes a very specific geologic setting, this exploratory analysis bears further investigations across other geologic scenarios.

42 ENGINEERING↗
DOE OSTI2023

SUHMO: an adaptive mesh refinement SUbglacial Hydrology MOdel v1.0

Abstract. Water flowing under ice sheets and glaciers can have a strong influence on ice dynamics, particularly through pressure changes, suggesting that a comprehensive ice sheet model should include the effect of basal hydrology. Modeling subglacial hydrology remains a challenge, however, mainly due to the range of spatial and temporal scales involved – from subglacial channels to vast subglacial lakes. Additionally, networks of subglacial drainage channels dynamically evolve over time. To address some of these challenges, we have developed an adaptive mesh refinement (AMR) model based on the Chombo software framework. We extend the model proposed by Sommers et al. (2018) with a small but significant change to accommodate the transition from unresolved to resolved flow features. We handle the strong nonlinearities present in the equations by resorting to an efficient nonlinear full approximation scheme multigrid (FAS-MG) algorithm. We outline the details of the algorithm and present convergence analysis results demonstrating its good performance. Additionally, we present results validating our approach, using test cases from the Subglacial Hydrology Model Intercomparison Project (SHMIP) (de Fleurian et al., 2018). We finish by presenting a more complex, 100 km-by-100 km synthetic test case with peaks and valleys that we use to investigate the effective pressure distribution as the number of AMR levels increases. These preliminary results suggest that a minimum spatial resolution is needed to properly capture channel features, but additional work is required to precisely quantify this and its impact on accurately modeling the coupled ice sheet–hydrology system. The efficiency of our approach, relying on localized refinement, is also demonstrated. Future work will include coupling the SUbglacial Hydrology MOdel (SUHMO) with the BISICLES AMR ice sheet model (Cornford et al., 2013), both built on the same numerical framework.

58 GEOSCIENCES↗
DOE OSTI2024

Nanotwinned alloys under high pressure

Nanotwinned alloys are of interest due to their high strength and ductility, but twin boundaries may not be stable under shear. Computational studies indicate that high hydrostatic pressure may suppress detwinning mechanisms. Here, in this study, we investigate the microstructural changes of nanotwinned-nanocrystalline copper-nickel and Inconel 725 alloys under quasi-hydrostatic pressures up to 50 gigapascals (GPa). The alloys are compressed in a diamond anvil cell. In-situ x-ray diffraction (XRD) and ex-situ transmission electron microscopy (TEM) were employed to monitor microstructural changes. Twin boundary deformation and grain growth occur at 11.4 GPa quasi-hydrostatic pressure in the copper-nickel alloy. Molecular dynamics (MD) simulations reveal that hydrostatic pressure causes elevated local shear stress at grain boundaries, which leads to atomic rearrangements. A superposition of hydrostatic and deviatoric pressures lead to partial dislocation mediated twin boundary migration. In contrast, the Inconel 725 alloy showed stable twin and grain boundaries up to a quasi-hydrostatic pressure of 12.7 GPa. Texture, high solid solution strengthening, and low stacking fault energy are hypothesized to the enhanced microstructural stability in Inconel 725.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Surface Interactions and Nanoconfinement of Methane and Methane plus CO2 Revealed by High-Pressure Magic Angle Spinning NMR Spectroscopy and Molecular Dynamics

This study explores the fundamental, molecular- to microscopic-level behavior of methane gas confined into nanoporous silica proxies with different pore diameters and surface-to-volume (S/V) ratios. Surfaces and pore walls of nanoporous silica matrices are decorated with hydroxyl (-OH) groups, resembling natural heterogeneity. High-pressure MAS NMR was utilized to characterize the interactions between methane and the engineered nanoporous silica proxies under various temperature and pressure regimes. There was a change in the chemical shift position of confined methane slightly in the mixtures with nanoporous silica up to 393 K, as shown by high-pressure 13C-NMR. The 13C-NMR chemical shift of methane was changed by pressure, explained by the densification of methane inside the nanoporous silica materials. The influence of pore diameter and S/V of the nanoporous silica materials on the behaviors and dynamics of methane were studied. The presence of CO2 in mixtures of silica and methane needs analysis with caution because CO2 in a supercritical state and gaseous CO2 change the original structure of nanoporous silica and change surface area and pore volume. According to simulation, the picosecond scale dynamics of methane confined in larger pores of amorphous silica is faster. In the 4 nm pore, the diffusivity obtained from MD simulations in the pore with a higher S/V ratio is slower due to the trapping of methane molecules in adsorbed layers close to the corrugated pore surface. In contrast, relaxation measured with NMR for smaller pores (higher S/V) exhibits larger T1, indicating slower relaxation.

03 NATURAL GAS↗
DOE OSTI2020

A cavitation and dynamic void growth model for a general class of strain-softening amorphous materials

In this work, we derive a homogenized framework for cavitation and dynamic void growth in a general class of strain-softening materials with particular emphasis on amorphous materials. Analytic solutions are derived by considering an assemblage of spherical shells subject to dynamic hydrostatic tensile pressure. The isochoric response of the matrix material is captured by a free volume theory based amorphous viscoplasticity model. The framework accounts for the coupled rate-dependent, strain-softening behavior typically exhibited in amorphous materials. Validation of the homogenized theory is carried out against numerous direct numerical simulations with excellent agreement. Furthermore, we find that a reduction in cavitation strength and significant acceleration of dynamic void growth rates is induced as a consequence of strain-softening in the amorphous matrix material. Lastly, the model is utilized to interpret some non-intuitive experimental observations of amorphous materials subject to shock compression and subsequent spall failure.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Capillary Water in 2-D Drying-Cracking Soil Sub-Grain Models: Morphology and Kinematics of Evaporation and Haines Jumps

Morphing of capillary water during the drying of a cluster of three wet grains is imaged and measured. The uniqueness of the tests is in the grains being long cylinders to make the system as close to a 2-D one as possible. In this way, the Laplace pressure depends on the only one curvature of the meniscus, which can easily be followed and is continuously image processed. The motion of liquid/gas interface, and its rate, as well as of contact angle and perimeter, are also monitored. The drying water body has been known to undergo two modes of re-morphing: a slow, evaporation rate-controlled one and a fast, inertia-driven instabilities of the interfaces. Two particular forms of dynamic re-morphing are being followed: one, called classically an “air entry,” which is a meniscus jump before its approaching the throat between the top and a bottom grain and another jump of the bottom contact, with a splitting of the meniscus into two between only two of the three grains. Associated dynamic variables, capillary pressure, and surface tension forces developing prior to and in conjunction with the instabilities of the menisci are presented in a companion paper by Hueckel et al..

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Cluster Dynamics Simulations of Intra-Granular Fission Gas Bubble Size and Pressure Evolution in UO 2

Fission gases such as xenon (Xe) play a critical role in determining the behavior and response of nuclear fuel. Given that Xe has little solubility in UO 2 , it accumulates and forms bubbles, which significantly impact fuel performance. Intra- and inter-granular bubble nucleation and growth can lead to fuel swelling, and once bubbles interconnect at grain boundaries, fission gas can be released into the plenum. At low temperatures, limited uranium vacancy mobility can restrict swelling, therefore causing the bubbles to become highly pressurized. Consequently, this can induce micro-cracking, promote fission gas release (increasing the likelihood of cladding failure), and even lead to fuel pulverization under accident conditions such as a loss of coolant accident. As bubble evolution is strongly influenced by local temperature and fission rate, markedly different behavior occurs across the radial profile of the fuel pellet. Capturing the mechanisms that underpin bubble evolution is therefore important to predict these behaviors in the fuel. Previous models describing important mechanisms informed by lower length scale simulations have been developed under the NEAMS program. These can describe the evolution of a single bubble type (i.e., single value for radius and pressure) at each position in the pellet, for instance using the Centipede cluster dynamic code. However, in reality, a full distribution in bubble sizes and pressures exists within the microstructure at a given position in the pellet. To address this the cluster dynamics code Xolotl, which can predict Xe and vacancy phase space (i.e., bubble distributions) for intra-granular bubbles, has been used before. Prior work benchmarked the Xolotl code against the Centipede cluster dynamics code to ensure compatibility and to verify that mobile defect properties are adequately transferred between the two codes, along with some physics improvements. In this work, we go further by introducing a physics-based set of improvements that will allow us to accurately predict bubble size distributions and internal bubble pressures under representative UO 2 irradiation conditions. The improvements include (i) coupling bubble-defect reaction energies to a virial equation of state (EOS), (ii) including a bubble surface tension contribution, (iii) incorporating radiation-induced re-solution of Xe and vacancies, (iv) enabling pressure-driven dislocation loop punching through an effective emission of interstitial clusters informed by interstitial loop energetics, (v) accounting for radiation induced athermal diffusion of Xe, and (vi) implementing a Booth-type grain boundary sink representation for all mobile defects and defect clusters. After these modifications, we observe good agreement of Xolotl fission gas bubble size and concentration predictions with legacy experimental measurements. Additionally, it allows the distribution of Xe bubble pressures and radius to also be predicted and compared to data produced through the Advanced Fuels Campaign (AFC) program. Here, we have done this by running simulations under conditions similar to the AFC post-irradiation examination (PIE) samples irradiated at North Anna 2 light water reactor (LWR). Our results shows excellent agreement with these experimental measurements.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Experimental determination of the thermal, turbulent, and rotational ion motion and magnetic field profiles in imploding plasmas

A tutorial is presented on advances in spectroscopic diagnostic methods developed for measuring key plasma properties in pulsed-power systems such as Z-pinches, magnetized-plasma compression devices, ion and electron diodes, and plasma switches. The parameters measured include the true ion temperature in Z-pinch implosions, which led to a discovery that much of the ion kinetic energy at stagnation is stored in hydrodynamic rather than in thermal motion. This observation contributed a new important insight into the understanding of the ion thermalization at stagnation and stimulated further investigations of turbulence at stagnation, discussed here too. The second part of this tutorial is devoted to the development of measurements for magnetic-field distributions in Z-pinches and in other pulsed-power systems, as well as their use in studying the plasma dynamics, resistivity, and pressure and energy balance. The latter study raises intriguing questions on the implosion process. In particular, in Z-pinches, the current during stagnation was found to largely flow at relatively large radii, outside the stagnation region. The magnetic-field measurements also enable investigations into the compression of a pre-magnetized cylindrical plasma that uncover striking phenomena related to the current flow, where the current was found to redistribute toward the outer regions during the implosion. Observation of the rotation of the magnetized plasma is also discussed. Lastly, experimental and theoretical investigations of a non-diffusive fast penetration of magnetic field into a low-density plasma, including its effect on the plasma dynamics, are described

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Computational fluid dynamics analysis of char conversion in Sandia’s pressurized entrained flow reactor

Design and analysis of practical reactors utilizing solid feedstocks rely on reaction rate parameters that are typically generated in lab-scale reactors. Evaluation of the reaction rate information often relies on assumptions of uniform temperature, velocity, and species distributions in the reactor, in lieu of detailed measurements that provide local information. This assumption might be a source of substantial error, since reactor designs can impose significant inhomogeneities, leading to data misinterpretation. Spatially resolved reactor simulations help understand the key processes within the reactor and support the identification of severe variations of temperature, velocity, and species distributions. In this work, Sandia’s pressurized entrained flow reactor is modeled to identify inhomogeneities in the reaction zone. Tracer particles are tracked through the reactor to estimate the residence times and burnout ratio of introduced coal char particles in gasifying environments. The results reveal a complex mixing environment for the cool gas and particles entering the reactor along the centerline and the main high-speed hot gas reactor flow. Furthermore, the computational fluid dynamics (CFD) results show that flow asymmetries are introduced through the use of a horizontal gas pre-heating section that connects to the vertical reactor tube. Computed particle temperatures and residence times in the reactor differ substantially from the idealized plug flow conditions typically evoked in interpreting experimental measurements. Furthermore, experimental measurements and CFD analysis of heat flow through porous refractory insulation suggest that for the investigated conditions (1350 °C, <20 atm), the thermal conductivity of the insulation does not increase substantially with increasing pressure.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Dynamics of the water-plasma interface in various discharge modes of atmospheric-pressure plasmas

This paper presents an experimental study of the dynamics of the water-plasma interface during the interaction high-voltage (HV) atmospheric pressure discharge with the water surface. Under the influence of the voltage applied to the pin type electrode, discharges are formed at the air layer between the sharp-tip HV electrode and deionized water. Three discharge regimes were identified from synchronized electrical waveforms and imaging: (i) a weak linear regime at 3–10.6 kV, (ii) a branching streamer regime at the maximum applied voltage of 12.6 kV, and (iii) a continuous arc-like regime occurring during the transition to lower voltage and higher current (e.g., U ≈ 3.2 kV, I ≈ 4.07 mA). High-speed shadowgraph images showed a symmetric interfacial cavity whose depth increased nonlinearly with voltage from h 0 ≈ 0.1 mm at 3 kV to h 0 ≈ 2.7 mm at 10.6 kV, reaching a maximum depth of h 0 ≈ 5.9 mm at 12.6 kV, while the cavity disappeared in the continuous-channel regime and was replaced by outward-propagating wave-like motion. The deformation of the water surface during the discharge-water interaction is governed by the balance between electric field forces, surface tension, gravitational forces, and electrohydrodynamic forces, whose relative contributions vary with the applied voltage. This effect was explained by quantitatively estimating the magnitudes of the acting forces and establishing the force balance. Optical emission spectroscopy in the continuous-channel regime indicated air plasma signatures and yielded a gas temperature of approximately 400 K, while prolonged operation (≈ 20 min) increased the water temperature to ~ 70 °C, reduced the water-layer thickness from 6 mm to 3 mm, and decreased pH from 7 to 4. These regime-resolved, quantitative results clarify how the dominant interfacial forcing shifts with discharge mode and provide a mechanistic basis for controlling plasma-water interactions in atmospheric-pressure applications.

atmospheric pressure plasma↗
DOE OSTI2023

Reflections on bubble walls

We discuss the dynamics of expanding bubble walls in the presence of massive dark photons whose mass changes as they cross the wall. For sufficiently thin walls, we show that there exists a transient kinematic regime characterized by a constant reflection probability of longitudinal — but not transverse — modes. This effect can have important implications for the dynamics of expanding vacuum bubbles in the early Universe. Most notably, it leads to a new source of pressure on the expanding interface, featuring a non-monotonic dependence on the γ-factor of the bubble walls and reaching a peak at intermediate γ-factors that we dub Maximum Dynamic Pressure. When this pressure is large enough to halt the acceleration of the bubble walls, the difference in vacuum energy densities goes into making a fraction of the dark photons relativistic, turning them into dark radiation. If the dark radiation remains relativistic until late times, an observable contribution to ΔNeff is possible for phase transitions with strength α ~ 10 -2 - 10 -1 .

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Hydrogen station in situ back-to-back fueling data for design and modeling

Hydrogen technologies are rapidly spreading, with significant attention to the mobility sector requiring a robust and widespread fueling infrastructure. Hydrogen stations are indeed fundamental to transitioning from pilot projects towards large-scale implementation in many countries. Operating under extreme conditions, the new stations need more informed designs and equipment to meet the growing demand and their more frequent utilization. Via a set of experimental research activities and investigated scenarios carried out at the Cal State LA Hydrogen Research and Fueling Facility, here this paper shares a novel and comprehensive set of data collected over a period of one year on fueling events frequency and refueling process station behaviors. A performance evaluation of the station is presented under different load scenarios in severe conditions during "back-to-back fuelings", with monitoring of fundamental parameters for infrastructure sizing, including dynamic cooling response, pressure levels, thermodynamics, and the state of charge of the vehicle. The presented data analysis could surely contribute as closer-to-reality inputs for a variety of station performance modeling tools.

08 HYDROGEN↗
DOE OSTI2021

Net Electronic Charge as an Effective Electronic Descriptor for Oxygen Release and Transport Properties of SrFeO 3 -based Oxygen Sorbents

Perovskite oxides, as oxygen sorbents, exhibit excellent potential in thermochemical redox applications such as chemical looping air separation (CLAS), resulting from their excellent redox properties and high tunability. The structural and compositional flexibility of perovskites, while making these mixed oxides highly versatile, also poses challenges for their design and optimization. Moreover, the elevated operating temperature and dynamic oxygen partial pressure swings during redox processes add additional complications for oxygen sorbent design. From a fundamental standpoint, finding simple yet effective descriptors for the effect of cation substitutions on oxygen sorbents’ redox and oxygen transport properties are of significant importance for rational optimization of perovskite-based oxygen sorbents. In the present study, a series of A/B-site-doped SrFeO 3-δ perovskites are investigated using density functional theory (DFT) + U simulations. From these simulations, an effective electronic structural descriptor, the net electronic charge (Δe) of oxygen anions, is extracted based on its excellent correlations with vacancy formation energy, experimentally derived oxygen capacity, and oxygen vacancy migration barrier. Overall, these findings provide an effective tool to correlate the oxygen sorbents’ redox performances with a simple yet physically meaningful descriptor for rational design and optimization of perovskites in the context of CLAS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗