Results for “time-dependent” — Page 21

NASA NTRSDate not supplied

High-Fidelity Modeling Approach for Coupling Thermal, Fluid, and Neutronic Analysis in an NTP Engine

Nuclear thermal propulsion (NTP), with its increased efficiency compared to traditional rocket engines, is a potentially enabling technology for space missions of higher complexity, such as delivering heavy machinery or crew to the moon or other planets. Thus, exploring modeling approaches that can effectively couple the thermal, fluid, and neutronic behaviors of NTP reactors is essential to mitigate cost and schedule challenges with hardware development. This paper details one such approach which utilizes Cardinal to unify reactor physics analysis performed using OpenMC, heat transfer analysis performed using the MOOSE framework, and thermal hydraulic analysis performed using the MOOSE Thermal Hydraulic Module. This approach is demonstrated with a proof of concept that focuses on a legacy reactor geometry from the historic NERVA program. This preliminary model found an overprediction in, when compared to the reference data, axial power peaking and the temperatures of both solids and fluids by roughly 20%. It is clear, however, that the model conserved a number of broad trends, and a few model refinements should reduce the observed error. This approach has definite merit and should enable the production of informative results for more modern NTP systems. This work is a first step in creating a transient reactor model that can be updated across a sequence of time steps based on continually fluctuating, time-dependent boundary conditions.

Nuclear Thermal Propulsion↗

DOE OSTI2025

Evaluating the Impact of Tritium Permeation Membrane Performance and Direct Internal Recycling on Fusion Fuel Cycle Efficiency Using TMAP8

An efficient fuel cycle is vital to sustainable and cost-effective energy generation in fusion systems. Since tritium is not widely available, fusion systems must breed their own tritium for sustainable fusion deuterium-tritium reactions. An inefficient fuel cycle increases the tritium inventory needed for operations, which increases costs, constraints on tritium management systems, and safety concerns. A fuel cycle model is a powerful tool for understanding tritium inventories and flow rates across all systems in the fuel cycle. By simplifying the technical details into time-dependent tritium flow rates and inventories, the model can simulate the entire fuel cycle with high computational efficiency, even for technologies that are still under development. It can therefore quantify the impact of new tritium management technologies on fuel cycle efficiency. To evaluate the impact of key components on reducing tritium inventory, we are using and expanding an existing fuel cycle models based on latest advancements in fuel cycle research. The new model integrates Tritium Permeation Membrane (TPM) and Direct Internal Recycling (DIR) to enhance tritium transport from blanket breeders and plasma exhaust. These fuel cycle models are implemented in TMAP8 (Tritium Migration Analysis Program, version 8), a MOOSE-based open-source application designed to provide cutting-edge capabilities for tritium transport and fuel cycle modeling. The study aims to demonstrate the extensibility of existing fuel cycle modeling capability in TMAP8 and to offer a proof-of-principle design for future fusion plant systems. The presentation will cover the performance of fuel cycle modeling capabilities available in TMAP8, highlight advancements in fuel cycle research, and present a sensitivity analysis of these models. The results underline potential approaches and technology solutions to lower tritium inventory requirements, highlighting their role in shaping the future of fusion energy.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Fracture Network Quantification during CO2 Injection

This is the conference paper accompanying an oral presentation at the ARMA 2025 (59th US Rock Mechanics/Geomechanics Symposium) Conference held in Santa Fe, New Mexico, June 8-11, 2025. Accurate mapping and quantification of these networks are essential to ensure the integrity of CO2 storage reservoirs, understand and reduce potential leakage, and maintain long-term environmental safety. This study presents a novel machine learning-driven approach, integrated with geomechanical analysis, to quantify fracture networks and assess their spatial distribution during CO2 injection. This paper combines microseismic monitoring data with principles of hydraulic diffusivity and geomechanical analysis to characterize reservoir scale fracture network. The novelty of our approach lies in its capacity to assimilate time-dependent pressure data and microseismicity into a cohesive framework, which not only identifies microseismic triggering fronts but also tracks fracture distribution during active injection. Besides, leveraging image log data and analysis our approach also provides another angle of the insights to solidate the fracture networks understanding and geomechanical impacts. Key results from our study include the detection of over 100 distinct fracture clusters across the injection site, with fracture orientations strongly correlated with the prevailing in-situ stress field.

CO2 storage and sequestration↗

DOE OSTI2025

Development of an In Situ Fission Gas Release Instrument for Fuel Sample Irradiations in the High Flux Isotope Reactor

Experimental measurement of gaseous fission product release with respect to temperature and burnup is a critical aspect of understanding nuclear fuel performance, validating predictive models, and qualifying new fuels. To measure this phenomenon in real-time, Oak Ridge National Laboratory has developed an instrument for measuring in situ fission gas release from small-scale fuel samples irradiated in the High Flux Isotope Reactor (HFIR). The instrument uses a continuous flow of Heover the fuel samples to sweep gaseous fission products from a sealed capsule in the HFIR Be reflector to an instrument station adjacent to the reactor. The instrument station houses two high-purity germanium (HPGe) detectors that measure decay gamma rays from fission products passing through a room temperature dwell chamber placed over the detector crystal. The sealed capsules in the reactor are designed to modulate fuel sample temperatures between 700 and 1,100°C by changing the Ar/He gas mixture surrounding the capsules during irradiation. N-type thermocouples are incorporated into the capsule housing to record real-time fuel temperatures. The capsules are heated primarily by prompt gamma rays emitted from the HFIR core with minimal heat contributions from fission in the fuel samples to minimize temperature gradients in the specimens for separate-effects characterization of the material. This paper describes modeling of time-dependent nuclear heating and fission product formation in fuel samples, thermal characteristics of the in-core capsules, and expected gaseous fission product gamma spectra at the HPGe instrument station.

Mulligan, Padhraic L [ORNL] (ORCID:000000025826540↗

DOE OSTI2026

MARVEL Reactor Fuel Performance Report

The Microreactor Applications Research Validation and EvaLuation (MARVEL) project is producing a high temperature liquid metal-cooled nuclear test bed at Idaho National Laboratory (INL) to ultimately improve the integration of microreactors to end-user applications. This ambitious effort seeks to design, authorize, construct, test, and operate the reactor within five years. In order to construct and operate the MARVEL reactor in a timely manner, the system will utilize materials and component designs which have already been used, qualified, or licensed from previous reactors. The MARVEL reactor will be located at the INL Transient Reactor Test (TREAT) facility in the north high-bay equipment pit and will use the existing 304 stainless steel-clad U-ZrH1.6 pin-type fuel system developed by General Atomics and purchased from TRIGA International. This fuel has been previously qualified under the United States Department of Energy’s (US DOE) Reduced Enrichment for Research and Test Reactors (RERTR) Program. Even though the regulator of the MARVEL reactor is the US DOE, the standards and overall approach recommended by the Nuclear Regulatory Commission is well-defined and utilized here. Following NUREG-1537 regulatory guidance, this report documents the authorization case for the MARVEL fuel system’s application to MARVEL and establishes stable and predictable fuel performance during the most thermophysically unfavorable conditions achievable in the MARVEL reactor. To that end, this report provides a comprehensive survey of the known thermophysical properties, performance, and quantitative relationships associated with the MARVEL reactor fuel element and uses this information to determine its mechanical integrity and risk of reaching unacceptable conditions during the most extreme accident scenarios predicted for the reactor using the most conservative assumptions available. The information contained herein is compiled from a combination of historical reports and peer reviewed scientific publication manuscripts. Known mechanisms under which the fuel is susceptible to failure are highlighted and compared to conditions that could exist in the MARVEL reactor during an unanticipated transient or accident scenario. The two scenarios considered for analysis in this report are (1) an unprotected loss of flow accident and (2) a hypothetical unprotected loss of coolant accident during the loss of flow accident. Preliminary 2D steady-state analyses herein indicate that both fuel-cladding chemical interactions and fuel-cladding mechanical interactions are negligible throughout the fuel’s operational cycle under both normal and high temperature accident scenario conditions. Although higher fidelity 3D time-dependent modeling and simulations are planned, the following may be concluded presently. The MARVEL fuel element maintains its geometric stability and structural integrity during the most extreme accident scenarios predicted for the MARVEL reactor. The hoop stress during the unprotected loss of flow accident reaches about -1.27 MPa; this negative stress indicates that it is compressive rather than tensile. The compressive stress is a result of the NaK pressure on the outside of the fuel element, caused by the restricted thermal expansion of the NaK coolant, exceeding the internal pressures generated inside of the fuel element. The hoop stress generated in the cladding during the unprotected loss of coolant accident reaches a maximum of about approximately 10 MPa, which is nearly an order of magnitude less than the predicted yield strength of the cladding under high-temperature accident scenario conditions. Calculations were compared with results from high performance computational simulations using BISON and are in very close agreement. A conservative MARVEL fuel meat peak temperature limit of 900 °C is recommended presently, which is about 180 °C higher than the peak fuel temperature predicted to occur during the most extreme accident. Based on the known properties and behavior of the MARVEL fuel element, the fuel successfully meets its design and safety requirements under normal and most extreme accident conditions with a large safety margin.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Rare Lepton Decays and Differentiable Hadronization Models - From Signatures of New Physics to Data-driven Event Generation

This dissertation is partitioned into two parts: phenomenological studies focused on rare lepton decays as probes of heavy and light new physics, and the development of differentiable, data-driven hadronization models. Part I develops the phenomenology of new physics signatures stemming from rare charged lepton flavor violating decays probed by experiments at the intensity frontier. These include interactions mediated by both high-scale effective operators and light new physics, manifesting in multi-lepton final states ($\mu \to 5e$), elastic nuclear transitions ($\mu \to e$ conversion), baryon-number-violating muon capture, and time-dependent signals from ultralight dark matter ($\mu \to e \phi, \tau \to \ell \phi$). Part II develops two distinct strategies for advancing differentiable and data-driven hadronization models. One involves comprehensive reweighting frameworks for hadronization that enable efficient uncertainty estimation, facilitate parameter tuning, and interface naturally with differentiable programming paradigms. The other introduces machine-learning-based methods for extracting microscopic fragmentation dynamics directly from macroscopic observables through the deformation of existing models -- effectively providing solutions to the inverse problem of hadronization. Altogether, these studies advance the interpretability, flexibility, and precision of theoretical predictions for both high-intensity and high-energy experiments.

Menzo, Tony [Cincinnati U.] (ORCID:000000022013457↗

DOE OSTI2025

Using Calibrated Sodium Data for Preliminary Validation of the SRT Code for Advanced Reactors

Various types of non-light water reactors are currently engaged in the U.S. licensing process. Because of inherent differences compared with well-established large light water reactors, appropriate assessment tools are needed. Specifically, source term analysis, which determines environmental dose impacts from potential accident scenarios, is a crucial part of design and licensing. The U.S. Nuclear Regulatory Commission has emphasized the importance of mechanistic source term analysis for advanced reactor deployments. To align with these needs, Argonne National Laboratory has developed the Simplified Radionuclide Transport (SRT) source term analysis code for metal fuel Sodium-cooled Fast Reactors (SFRs) and microreactors. SRT conducts time-dependent radionuclide transport and retention in SFRs for core and ex-core radionuclide source accident sequences. The main objective of SRT is to provide rapid sensitivity and uncertainty analyses, incorporating parametric uncertainties and summarizing probabilistic results. As part of the code validation process, a study focused on the bubble scrubbing module was performed using an experiment recently carried out by the University of Wisconsin-Madison. Based on the analysis, the modeling approach in SRT provides accurate results for small and large aerosols, while slight underprediction of radionuclide aerosol removal are observed for medium sized aerosols. However, the deviation is minor, considering the highly uncertain phenomenon and range of results, and is in the conservative direction. In addition, uncertainty information derived from the experiments is further implemented, reflecting the actual span of parameters, which leads to enhanced agreement with code predictions. The results demonstrate that SRT provides reasonable predictions for the bubble scrubbing process in sodium pool.

Kam, Dong Hoon↗

DOE OSTI2025

PSA 2025 DPRA for Cyber Optimization

Cyberattacks can have many different attack paths, durations, and goals. There are also many different mitigation options involving hardware, software, and/or humans. Evaluating defense options should include quantitative evaluation of overall effectiveness to make cost and risk-informed decisions. Typical cyberattack modeling methods only provide a qualitative evaluation and have difficulty with time dependent scenarios. The main areas of cybersecurity are confidentiality, integrity, and availability. For companies with cyber-physical systems such as advanced nuclear reactors, cyber-related integrity is a requirement set by the U.S. Nuclear Regulatory Commission. But companies are also concerned about availability or reliability as a business case. As cyber threats are evolving to a business-for-hire structure, more attacks focus on disrupting business success and reliability, causing financial and economic stability risk. Companies want reliability analysis while optimizing cost, which requires more than safety modeling methods. Dynamic-state-based and Markov-based modeling provides a method for better cyber scenario modeling with timing and conditional features not found in other numerical evaluation methods. EMRALD (Event Modeling Risk Assessment using Lined Diagrams) is a dynamic risk analysis modeling and simulation tool and has features that reduce modeling issues such as state-base explosion found in Markov-based tools. It has been used to model different time-dependent events including plant behavior and operator procedures. As a general modeling tool, EMRALD can also be used to model cyberattack scenarios with varying mitigation options and quantify effectiveness, producing numerical data for risk-informed decisions. This paper uses EMRALD to demonstrate that dynamic risk analysis can be used for cyber threat modeling to provide insights for design decision-making and optimize defense strategies.

97 - MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Constraints on Dynamical Dark Energy from Multiple Probes in the Full Dark Energy Survey

We present results on dark energy evolution, assuming a time-dependent equation of state $w(a)=w_0+w_a(1-a)$, from growth and geometric probes using the full six-year Dark Energy Survey dataset: type Ia supernovae, baryon acoustic oscillations, and weak gravitational lensing and galaxy clustering (3$\times$2pt). The combination yields $w_0=-0.84^{+0.10}_{-0.10}$ and $w_a=-0.44^{+0.60}_{-0.55}$, the tightest constraints ever obtained from a single survey, with $2.2σ$ deviation from a cosmological constant. Adding the DESI DR2 BAO data yields $w_0=-0.84^{+0.06}_{-0.07}$ and $w_a=-0.53^{+0.33}_{-0.28}$, representing the most stringent low-redshift-only test of dynamical dark energy to date, with a $2.3σ$ deviation. In this combination, adding 3$\times$2pt doubles the constraining power. Finally, when combined with primary CMB information, we obtain $w_0=-0.82^{+0.05}_{-0.05}$, $w_a=-0.63^{+0.21}_{-0.18}$, with a $3.0σ$ deviation. We find that including 3$\times$2pt in the previously studied SN + DESI BAO + CMB combination leaves the significance essentially unchanged ($3.2 σ$ to $3.0σ$) while improving the figure of merit by $\sim$10%. We systematically investigate the impact of leaving out each one of the probes and find that the significance of the deviation from a cosmological constant ranges from 2.3 to 3.2$σ$, with best-fit parameters consistently in the region $w_0 >-1$ and $w_a <0$. Excluding SN from the all data combination yields a $2.6σ$ departure from $Λ$CDM, providing a cross-check independent of supernova photometric calibration. These results support the weak preference for evolving dark energy reported by several recent cosmological analyses. By combining growth and geometric probes from a single survey, this work realizes the multi-probe dark energy program envisioned at the inception of DES.

Abbott, T. M.C. [Cerro-Tololo InterAmerican Obs.] ↗

DOE OSTI2026

Constraining the Galactic bar using the M92 stellar stream

Stellar streams are excellent probes of the gravitational potential in which they evolve. In the Milky Way (MW), globular cluster (GC) streams are routinely used to infer properties about time-dependent perturbations of the underlying potential. This implies that streams with Galactocentric radii small enough to be perturbed by the MW bar should offer constraints on it, such as its pattern speed, which currently has a wide range of values reported in the literature and is important when studying stellar kinematics. The GC M92 has a small pericentre and should be affected by the bar. It has a diffuse stellar stream, but confirming stream members has previously been hindered by a lack of spectroscopic data. In this paper, we use Dark Energy Spectroscopic Instrument (DESI) observations together with photometric and astrometric data to obtain spectroscopic members of the M92 stream for the first time. We identify a clear spatial distribution and gradients in distance moduli, proper motions, and radial velocities that confirm the stream's existence. We compare the observed stream to mock streams generated in different barred potentials and estimate the MW bar's pattern speed $Î©= 29.1^{+0.7}_{-0.4}$ km s$^{-1}$ kpc$^{-1}$ and $\dot Î©= 0.7^{+3.5}_{-2.3}$ km s$^{-1}$ kpc$^{-1}$ Gyr$^{-1}$. This is the first time a stellar stream is used to probabilistically infer these bar properties, and it opens up an exciting realm of inner Galactic potential characterisation using stellar streams.

Byström, Amanda [Edinburgh U., Inst. Astron.] (ORC↗

DOE OSTI2026

Integrating Immersive Visualization in Molten-Salt Reactor Waste Management for Experimental Design and Planning

Molten-salt reactors (MSRs) represent a promising solution for next-generation nuclear energy, offering advantages in safety, fuel efficiency, and waste minimization. However, their liquid-fueled design presents unique challenges for spent fuel management, making post-shutdown waste characterization essential for developing effective strategies. Despite this need, there is a notable absence of visualization platforms specifically tailored to the unique characteristics and analytical requirements of MSR waste management. Existing tools in the nuclear industry are primarily designed for reactor operations or generic data exploration and lack both integration with MSR-specific multiphysics frameworks and the ability to simultaneously visualize time-dependent thermal fields, chemical composition evolution, and radiation distribution patterns. To address these limitations, this paper presents an immersive virtual reality (VR) visualization platform that processes and displays high-fidelity multiphysics simulation output from the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework in real-time, using Unity. The platform visualizes MSR waste characteristics such as nuclide decay, salt cooling, and corrosion by using Exodus II output data and running on a VR headset. It includes a user-friendly interface with features such as visibility toggling, cross-sectional slicing, and time-series animation for exploring simulation data. These capabilities support experimental design, stakeholder engagement, and public communication by making complex reactor behavior more accessible and understandable. By enhancing spatial reasoning and reducing cognitive load, this immersive environment fosters more effective communication and decision-making in MSR waste management.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Assessment of Thin Plastic Scintillation Detectors for Beta-Particle Measurements at the Advanced Test Reactor Critical Facility

The Fission Wire Measurement System is a custom measurement system designed in the 1960s to measure the beta-particle activity of irradiated uranium-aluminum fission wires. This measurement is conducted to determine the fission rate profile of the Advanced Reactor Test Critical facility. The Advanced Test Reactor Critical facility is an open-pool, low-power test reactor used to qualify experiment configurations and verify core models prior to full-power experiment irradiations in the Advanced Test Reactor. Power distribution measurements in ATR-C use uranium-aluminum wires that are distributed throughout the core to validate simulation and modeling results. These measurements require from 340 to 1500 wires to be irradiated and measured within a 12-hour window. The system consists of 4 measurement channels and one reference channel, each with a 2-pi proportional gas flow detector and the measurement channels each have an automated sample changer. The gas flow detectors are of a custom design for this detector system that use methane gas with a large anode wire compared to modern proportional counters. These detectors, which are nearly 60 years old are irreplaceable. The measurements from these gas detectors are affected by the gas flow rate, atmospheric and line pressure, and are very sensitive to the applied high voltage. Recent improvements have been made to the control and data acquisition system, but the detectors have remained the same. The nature of the measurement of the fission product decay activity is such that the energy spectrum of the signal is changing with time. Thin, 250-um thick, plastic scintillators were commercially obtained as a potential replacement for the gas flow detectors. The original calibration of the uranium-aluminum fission wires was conducted in 1965 using a series of irradiations of gold foils and the wires in a well-characterized thermal neutron field. These measurements provided a time-dependent fission rate conversion factor from the gold foil data to calibrate the fission wires based on the response from the 2-pi proportional gas detectors. Transitioning to the new detectors requires qualification and testing. The sensitivity of the scintillators to changes in the energy spectrum of the fission wires and translation of the calibration factor have been completed. These measurements indicated that the sensitivity of the scintillators over time changes at a different rate than the sensitivity of the gas flow detectors. However, the inverse activity of measurements of both detector types is linear with time. Initial results indicate that the scintillator detectors will be a sufficient replacement for the gas detectors with minor adjustments to the fission rate conversion factor. Replacement of the detectors will improve the fission wire measurements and provide a more stable and reliable measurement system.

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗

DOE OSTI2026

Hydrogeological assessment of CO2 containment assurance and wellbore integrity at a Gulf Coast storage site

Abstract A large-scale carbon capture and storage (CCS) initiative on the Texas Gulf Coast serves as a premier demonstration of the U.S. Department of Energy’s CarbonSAFE program. Targeting deep saline formations, specifically Oligo-Miocene deltaic sequences, the project aims to establish technical and commercial viability for geologic CO2 storage within a major industrial corridor. This study provides a rigorous hydrogeological assessment to support Class VI permitting by quantifying the high degree of containment security. Utilizing a compositional reservoir simulator, we developed a suite of 27 distinct simulation cases to evaluate vertical plume dynamics near both planned injection wells and proximal legacy infrastructure. To ensure numerical accuracy near wellbores, we implemented a refined mesh strategy, determining that a 5.6 ft × 5.6 ft grid refinement offered the optimal balance between computational efficiency and descriptive precision. The modeling framework utilized a systematic sensitivity-based approach to evaluate the mechanical redundancy of the subsurface system by performing a bounding analysis of wellbore interfaces against hypothetical high-permeability microannuli. By systematically isolating competing physical drivers, including permeability, porosity, gas hysteresis, thermal gradients, salinity, and solubility trapping (quantified via Henry’s law with dynamically adjusted coefficients), this work moves beyond binary assessments to establish a nuanced hierarchy of containment factors. The results confirm that primary trapping mechanisms (e.g., gas hysteresis and solubility), combined with the site's unique geomechanical stratigraphy, significantly restrict vertical mobility and reinforce the robust containment security of the reservoir. Baseline results demonstrate substantial vertical separation between the CO2 plume and the upper confining system, ensuring robust containment. Sensitivity analysis reveals that even under highly conservative bounding scenarios—assuming theoretical 10-Darcy pathways at specific wellbore locations—the 2,900-ft thick multi-layered confining zone remains a reliable barrier. In these hypothetical upper-bound cases, peak upward fluxes of CO2 and saltwater after 15 years of injection remain localized and dissipate rapidly within the lower sections of the confining interval, leaving the integrity of the seal uncompromised. Furthermore, the study identifies that while localized wellbore pathways define theoretical upper bounds of vertical migration, the Area of Review (AoR) is primarily sensitive to regional thermal gradients and hysteresis, which can influence the AoR by over 3,000 acres in pessimistic configurations. Also, primary trapping mechanisms, specifically gas hysteresis and solubility, work in tandem with the Gulf Coast’s unique geomechanical stratigraphy to significantly restrict vertical mobility. Ductile, smectite-rich mudstones facilitate natural borehole convergence and the self-healing of potential conduits, creating a natural geomechanical bridge that effectively mitigates migration potential at both current injection points and legacy-well locations. This comprehensive modeling effort demonstrates that the integration of high-resolution wellbore simulations and regional geomechanical observations confirms the long-term storage security of the studied site, providing a physics-based foundation for industrial-scale CCS deployments. This modeling framework establishes a baseline for future research into coupled geomechanical effects, such as time-dependent borehole convergence, to further refine long-term containment projections. Acknowledgements We thank the Gulf Coast Carbon Center (GCCC) at the Bureau of Economic Geology for foundational research support. We appreciate Alex Bump for technical guidance and David Hoffman for model mesh generation. This work used TACC’s Frontera cluster for simulations and CMG Ltd. software licenses provided to UT-Austin. This material is based upon work supported by the Department of Energy under Award Number DE-FE0032338. Disclaimer This material is based upon work supported by the U.S. Department of Energy’s Fossil Energy and Carbon Management Office under the CarbonSAFE program, award Number DE-FE0032338. The views expressed herein do not necessarily represent the views of the U.S. Department of Energy or the United States Government.

58 GEOSCIENCES↗

DOE OSTI2026

Hydrogeological assessment of CO2 containment assurance and wellbore integrity at a Gulf Coast storage site

Abstract A large-scale carbon capture and storage (CCS) initiative on the Texas Gulf Coast serves as a premier demonstration of the U.S. Department of Energy’s CarbonSAFE program. Targeting deep saline formations, specifically Oligo-Miocene deltaic sequences, the project aims to establish technical and commercial viability for geologic CO2 storage within a major industrial corridor. This study provides a rigorous hydrogeological assessment to support Class VI permitting by quantifying the high degree of containment security. Utilizing a compositional reservoir simulator, we developed a suite of 27 distinct simulation cases to evaluate vertical plume dynamics near both planned injection wells and proximal legacy infrastructure. To ensure numerical accuracy near wellbores, we implemented a refined mesh strategy, determining that a 5.6 ft × 5.6 ft grid refinement offered the optimal balance between computational efficiency and descriptive precision. The modeling framework utilized a systematic sensitivity-based approach to evaluate the mechanical redundancy of the subsurface system by performing a bounding analysis of wellbore interfaces against hypothetical high-permeability microannuli. By systematically isolating competing physical drivers, including permeability, porosity, gas hysteresis, thermal gradients, salinity, and solubility trapping (quantified via Henry’s law with dynamically adjusted coefficients), this work moves beyond binary assessments to establish a nuanced hierarchy of containment factors. The results confirm that primary trapping mechanisms (e.g., gas hysteresis and solubility), combined with the site's unique geomechanical stratigraphy, significantly restrict vertical mobility and reinforce the robust containment security of the reservoir. Baseline results demonstrate substantial vertical separation between the CO2 plume and the upper confining system, ensuring robust containment. Sensitivity analysis reveals that even under highly conservative bounding scenarios—assuming theoretical 10-Darcy pathways at specific wellbore locations—the 2,900-ft thick multi-layered confining zone remains a reliable barrier. In these hypothetical upper-bound cases, peak upward fluxes of CO2 and saltwater after 15 years of injection remain localized and dissipate rapidly within the lower sections of the confining interval, leaving the integrity of the seal uncompromised. Furthermore, the study identifies that while localized wellbore pathways define theoretical upper bounds of vertical migration, the Area of Review (AoR) is primarily sensitive to regional thermal gradients and hysteresis, which can influence the AoR by over 3,000 acres in pessimistic configurations. Also, primary trapping mechanisms, specifically gas hysteresis and solubility, work in tandem with the Gulf Coast’s unique geomechanical stratigraphy to significantly restrict vertical mobility. Ductile, smectite-rich mudstones facilitate natural borehole convergence and the self-healing of potential conduits, creating a natural geomechanical bridge that effectively mitigates migration potential at both current injection points and legacy-well locations. This comprehensive modeling effort demonstrates that the integration of high-resolution wellbore simulations and regional geomechanical observations confirms the long-term storage security of the studied site, providing a physics-based foundation for industrial-scale CCS deployments. This modeling framework establishes a baseline for future research into coupled geomechanical effects, such as time-dependent borehole convergence, to further refine long-term containment projections. Acknowledgements We thank the Gulf Coast Carbon Center (GCCC) at the Bureau of Economic Geology for foundational research support. We appreciate Alex Bump for technical guidance and David Hoffman for model mesh generation. This work used TACC’s Frontera cluster for simulations and CMG Ltd. software licenses provided to UT-Austin. This material is based upon work supported by the Department of Energy under Award Number DE-FE0032338. Disclaimer This material is based upon work supported by the U.S. Department of Energy’s Fossil Energy and Carbon Management Office under the CarbonSAFE program, award Number DE-FE0032338. The views expressed herein do not necessarily represent the views of the U.S. Department of Energy or the United States Government.

58 GEOSCIENCES↗

DOE OSTI2025

Zinc(II) Monomeric, Dimeric, and Trimeric Photosensitizers with Microsecond‐Lived Intra‐ligand Charge Transfer Excited States Investigated through Time‐Resolved Optical and X‐Ray Spectroscopy

Zn II photosensitizers relative to Cu I complexes have received less attention due to their energetically higher metal‐to‐ligand charge transfer states. Three Zn II complexes, namely a Monomer, a bimetallic helicate, and a trimetallic helicate, bearing phenanthroline ligands are hereby studied through time‐resolved X‐ray absorption (tr‐XAS) and femto‐microsecond optical transient absorption spectroscopy (OTA). The formation of intraligand singlet charge transfer ( I ILCT) excited states is achieved within femtoseconds, followed by intersystem crossing (ISC) in nanoseconds to generate microsecond‐lived triplet ( 3 ILCT) states. Femtosecond OTA shows that the 1 ILCT states in the Monomer, Dimer, and Trimer occur within 235 fs, 683 fs, and 730 fs, respectively, while nano‐microsecond OTA and tr‐XAS show their 3 ILCT states to decay within 1.00 µs, 1.48 µs, and 1.51 µs. The ISC from the 1 ILCT to the 3 ILCT state for the Trimer is 42.8 ns compared to the Monomer and Dimer with ISC rates of less than 13 ns. These differences arise due to the stabilization by π‐π and CH‐π noncovalent interactions of the phenanthroline ligands. The dihedral and torsional angles indicate stronger ligand strains in the excited states of the Dimer and Trimer versus the Monomer. DFT calculations for the electrochemical oxidation potentials further highlight their capability in inducing photoredox processes.

earth-abundant Zn-based photosensitizers↗

DOE OSTI2025

Mechanism of the Non‐Kasha Fluorescence in Pyrene

The high-energy shoulder in the gas-phase fluorescence emission spectrum of pyrene is a well-known example of non-Kasha emission. Here, we comparatively assess two approaches, vibronic perturbation theory and nonadiabatic dynamics, in their ability to predict and explain the gas-phase fluorescence spectrum of pyrene. While both methods qualitatively capture the non-Kasha emission, they differ in their computational requirements, accuracy, and physical interpretation. Vibronic perturbation theory and nonadiabatic dynamics are complementary and can be combined in a two-step approach to non-Kasha fluorescence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

El Agente: An autonomous agent for quantum chemistry

Computational chemistry tools are widely used to study the behavior of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and challenging even for experts. In this work, we introduce El Agente Q, an LLM-based multi-agent system that dynamically generates and executes quantum chemistry workflows from natural language user prompts. The system is built on a novel cognitive architecture featuring a hierarchical memory framework that enables flexible task decomposition, adaptive tool selection, post-analysis, and autonomous file handling and submission. El Agente Q is benchmarked on six university-level course exercises and two case studies, demonstrating robust problem-solving performance (averaging >87% task success) and adaptive error handling through in situ debugging. It also supports longer-term, multi-step task execution for more complex workflows, while maintaining transparency through detailed action trace logs. Together, these capabilities lay the foundation for increasingly autonomous and accessible quantum chemistry.

agentic systems↗

DOE OSTI2025

srlife : A software tool for estimating the life of high temperature concentrating solar receivers. Part II – Ceramic receivers

As Concentrating Solar Power (CSP) technologies aim for higher operating temperatures to enhance efficiency and meet industrial process heat demands, high-temperature metallic materials, including nickel-based superalloys, face challenges in maintaining structural integrity. Advanced ceramics offer a promising alternative due to their superior high-temperature strength. However, accurately assessing the performance of ceramic components requires a fundamentally different approach from that used for metallic components. This Part II of a two-part paper describes the integration of ceramic statistical failure models within srlife – an open-source tool for predicting the life of high-temperature CSP receivers. These models account for the inherent variability in ceramic strength, as well as the effects of subcritical crack growth (SCG) under high temperature cyclic loads. Here, the paper includes an example problem that demonstrate the process of evaluating ceramic receivers using srlife. Part I details the life estimation process for metallic receivers (i.e. creep-fatigue life) along with input and output data structure, thermohydraulic analysis, and structural analysis. The complete tool is available as open-source software at https://github.com/srlife-project/srlife and can be installed via the PyPi package manager (https://pypi.org). By supporting both ceramic and metallic receiver analyses, srlife facilitates fair comparisons between competing metallic and ceramic designs, enabling accurate evaluations of plant efficiency and the economic benefits of ceramic solar receivers and other components.

High temperature ceramic receivers↗