Project ECO2S Geological Data Catalog Report (Deliverable 1.3.b.3)
Establishing an Early CO2 Storage Complex in Kemper County, Mississippi (ECO2S): Geological Data Catalog Report (Deliverable 1.3.b.3)
01 COAL, LIGNITE, AND PEAT↗
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Results for “MISSISSIPPI”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Development of a Model Correlating Axial HEPA Filter Performance Between Elevated and Standard Conditions
The ASME AG-1 Code specifies minimum rated airflow based on standard cubic feet per minute (SCFM) for axial high efficiency particulate air (HEPA) filters and actual cubic feet per minute (ACFM) for radial HEPA filters with corresponding maximum pressure drop. A quantitative analysis can be performed to demonstrate the variation in filter efficiency and develop a correlation of performance between axial filters subjected to ACFM and SCFM. This study illustrates the variation in filter efficiency of axial HEPA filters subjected to ACFM and SCFM flow rate conditions at varying atmospheric pressures. It also presents the methods used to calculate correction factors to convert filter efficiency and pressure drop from elevated to standard conditions. The Axial Large Scale Test Stand (ALSTS) in the Institute for Clean Energy Technology (ICET) at Mississippi State University has been utilized to control aerosol concentration, flowrate, atmospheric pressure, relative humidity, and temperature. The filter test matrix consists of axial HEPA filters rated at 1,000 and 1,500 CFM with varying filter pack types. Each filter is subjected to varying pressures of 14.70 psi, 13.55 psi, 12.40 psi, and 11.25 psi, temperatures of 70 deg. F, 110 deg. F, and 150 deg. F, and relative humidities of 50% and 80%, resulting in twenty-four unique testing points. The corresponding SCFM flow rates are computed for each point in order to form a comparison. Evaluation of the effects of designating ACFM or SCFM will be based upon the filter efficiencies of generated Dioctyl Phthalate (DOP) particles at a diameter of 0.3 micrometers. The results show filter efficiency decreasing as atmospheric pressure decreases due to increased filter face velocity. A correlation model is developed to convert filter efficiency and pressure drop at elevated conditions to those of standard pressure, relative humidity, and temperature.
42 ENGINEERING↗
Performance Evaluation of AG-1 FC HEPA Filters and Medium in Nuclear Complex Facilities - 20434
High Efficiency Particulate Air (HEPA) filters are credited as the final barrier against the release of radioactive aerosol contamination in nearly every operating U. S. Department of Energy (DOE) and National Nuclear Security Agency (NNSA) nuclear facility. The Institute for Clean Energy Technology (ICET) at Mississippi State University maintains a research program that studies various aspects of these components of containment systems and seeks to answer key questions from across the industry. This programmatic overview will include results from recent and ongoing studies, including a study on filter design and performance envelope, degradation due to aging or fatigue, fire event impact on HEPA filters, and accelerated aging of medium and component parts. ICET has completed a study helping to define the threshold for combined elevated temperature and relative humidity resistance of separator style and separator-less style HEPA filters that are used in DOE complexes. The study provides experimental data that considers elevated temperature, elevated relative humidity (RH), and target differential pressure (dP) in an attempt to gain a better understanding or more comprehensive insight into the operating envelope of different configurations of ASME (American Society for Mechanical Engineers) AG-1 Section FC filters. Test variables including air temperature ranges of 48.88 deg. C, 54.44 deg. C, or 60 deg. C (120, 130, or 140 deg. F); air RH ranges including 60-70%, 80%, or 90+% with initial filter dP of either 497.68 Pa, 746.52 Pa, or 995.36 Pa (2 inches water column (in. w. c.), 3 in. w. c., or 4 in. w. c.) included for full bracketing of each set of conditions. A study examining the effects of aging and fatigue on nuclear grade HEPA filters and medium elucidates the physical properties of media along with testing of new and aged ASME AG-1 HEPA filters. In addition to performing autopsies of the tested, aged filters to help better understand the service life of their performance, newly designed accelerated aging chambers allow new medium to undergo accelerated aging and exposure treatments. Evaluation of degradation in physical properties and functionality requires a high population of aged filters of different ages, designs, manufacturers, and operational histories. The limited availability of this population and the impropriety of looking solely at formulations and components from past years requires experimental design that will provide foresight into future filter performance. This undertaking therefore involves not only properties analysis of aged medium from different operational histories, ages, designs, and manufacturers, but also prescience in analytical goals via accelerated aging studies of newly manufactured media. A more complete understanding of the mechanisms of degradation from past formulations as well as current and future formulations is possible. Accelerated Aging of newly manufactured media utilizes exposure treatments based on the Arrhenius equation to artificially age medium and therefore glimpse into the future. Evaluation of current media properties This testing allows for the comparison of performance and durability of new filters under upset or design basis conditions with aged filters that were in service under ambient conditions and other aged filters retained in storage. Susceptibility of HEPA filters to the effects of combustion byproducts, heat, and water is also being studied in an attempt to gain understanding on the prevention of filter failures during fire events in nuclear facilities. ICET seeks to determine the effect of filter performance due to smoke loading using characterized smoke from variable fuel compositions, geometries, and loads; the smoke capacity of various filters with different burning conditions, heat release rates and transport, as well as mass transport from the air stream will be studied in low flow containment systems. (authors)
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Federated Machine Learning-Based Anomaly Detection System for Synchrophasor Network Using Heterogeneous Data Sets: Preprint
Synchrophasor technology is widely deployed in the energy management system to monitor the grid health at micro level and perform necessary corrective actions in real time; however, integrated phasor devices and data aggregators are exposed to several cybersecurity threats. This paper proposes a federated ML(FML)-based ADS to detect several data integrity attacks in the synchrophasor network. The proposed approach integrates the horizontal FML technique and consists of substation-based local models and a control center-based global model. The proposed methodology includes training local models using heterogeneous data sets that include network and grid information and updating the global model through multiple iterations by sharing model gradients. Finally, the trained global model is applied to identify cyberattacks, normal operation, and physical events. To validate the proof of concept, we used synthetic data sets generated by Mississippi State University and Oak Ridge National Laboratory for training and testing the classification models using the National Renewable Energy Laboratory's high performance computing resources. Our experimental results, computed through several performance measures, reveal that the proposed approach shows consistent performance during the binary, three-class, and multiclass classifications while ensuring privacy of synchrophasor data.
anomaly detection system↗
The SHMS 11 GeV/c spectrometer in Hall C at Jefferson Lab
The Super High Momentum Spectrometer (SHMS) has been built for Hall C at the Thomas Jefferson National Accelerator Facility (Jefferson Lab). With a momentum capability reaching 11 GeV/ c , the SHMS provides measurements of charged particles produced in electron-scattering experiments using the maximum available beam energy from the upgraded Jefferson Lab accelerator. The SHMS is an ion-optics magnetic spectrometer comprised of a series of new superconducting magnets which transport charged particles through an array of triggering, tracking, and particle-identification detectors that measure momentum, energy, angle and position in order to allow kinematic reconstruction of the events back to their origin at the scattering target. The detector system is protected from background radiation by a sophisticated shielding enclosure. The entire spectrometer is mounted on a rotating support structure which permits measurements to be taken with a large acceptance over laboratory scattering angles from 5.5° to 40°, thus allowing a wide range of low cross-section experiments to be conducted. Finally, these experiments complement and extend the previous Hall C research program to higher energies.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Comparative transcriptomic and phenotypic analysis of monoclonal and polyclonal Populus deltoides genotypes
Populus species are highly valued for bioenergy and bioproducts due to their rapid growth and productivity. Polyclonal plantings, or mixtures of Populus clones, have shown the potential to enhance resource utilization and productivity, likely due to phenotypic differences arising from niche differentiation. In this study, we investigated gene expression and productivity in monoclonal and polyclonal stands of P. deltoides . Phenotypic results showed that polyclonal plots exhibited higher leaf area index (LAI; p < 0.01, 2.96 ± 0.057 m 2 ) and total biomass (p < 0.01, 2.74 ± 0.06) compared to monoclonal plots, indicating superior productivity. RNA sequencing revealed upregulation of key genes such as exocyst subunit exo70 family protein H7 (EXO70H7), NDH-dependent cyclic electron flow 5 (NDF5) , and expansin-like A3 (EXLA3) . We also observed enrichment in phenylalanine metabolism and other secondary metabolic pathways in clone S7C8. Phenotypic results, upregulated genes and enriched biological pathways identified in this study may explain the enhanced productivity, increased nitrate content, and expanded canopy in polyclonal plantings. Overall, this study provides a foundation for future research to enhance forest productivity by linking molecular mechanisms to practical applications in field plantings.
differential gene expression↗
Interstitial and substitutional doping of Mn 2+ in 2D PEA 2 PbBr 4 and BA 2 PbBr 4 perovskites
Mn 2+ doping imposes intriguing optoelectronic properties on lead-halide perovskites; however, its impact on their crystal structure remains unclear.
Kuruppu, Udara M. [Department of Chemistry, Missis↗
Flavor Dependence of Charged Pion Fragmentation Functions
We have measured the flavor dependence of multiplicities for π + and π - production in semi-inclusive deep-inelastic scattering (SIDIS) on proton and deuteron to explore a possible charge symmetry violation in fragmentation functions. The experiment used an electron beam with energies of 10.2 and 10.6 GeV at Jefferson Lab and the Hall-C spectrometers. The electron kinematics spanned the range 0.3 < x < 0.6, 2 < Q 2 < 5.5 GeV2, and 2.2 < W < 3.2 GeV. The pion fractional momentum range was 0.3 < z < 0.7, and the transverse momentum range was 0 < p T < 0.25 GeV/c. Assuming factorization and allowing for isospin breaking, the results can be described by two “favored” and two “unfavored” effective low p T fragmentation functions that are flavor-dependent. We find each pair converges to a common flavor-independent fragmentation function at the highest W, where factorization is most applicable.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Migrating Populus with climate change: Phenology, coppice management, cold spell susceptibility, leaf dynamics, and biomass production
Understanding the phenology and productivity of Populus species is crucial for effective management and conservation strategies amid climate change. We investigated leaf budbreak timing, susceptibility to cold damage, leaf dynamics, and biomass production of 168 Populus genotypes with diverse provenances in the southeastern United States. Our study revealed significant variation in budbreak timing across different taxa and years, with genotypes inheriting traits adapted to their parents’ local climates. Temperature emerged as a key factor triggering budbreak, while leaf development depended on other environmental cues such as photoperiod. Notably, budbreak occurred approximately 20 days earlier in 2023 compared to 2022 due to higher accumulated degree days (ADDs). Short-rotation-coppice (SRC) management delayed budbreak by five to ten days. Cold damage was significant in 2023, particularly for genotypes from northern provenances and those with P. maximowiczii parentage. Severe damage was also observed in eastern cottonwood ( Populus deltoides × Populus deltoides (D × D)) genotypes, despite most having southeastern US parentages. Leaf dynamics, including leaf duration and leaf area index (LAI), varied across taxa and sites, with earlier budbreak correlating with extended growing seasons and increased LAI. Biomass production was intricately linked to phenological events, with earlier budbreak leading to increased biomass production and greater susceptibility to cold damage. Our findings highlight the importance of genetics, environment, and coppicing management in understanding and managing Populus phenology and biomass production. These insights provide valuable guidance for developing effective breeding, conservation, and management strategies for Populus species in the context of climate change.
Accumulated degree days (ADDs)↗
Lifting Triplet Degeneracy Through Organic‐Cation Driven Structural Perturbation to Modulate Luminescence of Sb 3+ ‐Doped Double Perovskite
The spin-orbit coupling (SOC) and the Jahn-Teller effect (JTE) alter the orbital degeneracy in materials, leading to unique optical, electronic, and magnetic properties essential in spintronics, quantum computing, and light-emitting diodes (LEDs). Here, the study employs luminescent p-xylylenediammonium (PXA) instead of Cs+ in Cs2NaInCl6 to yield 2D Sb3+-doped (PXA)2NaInCl8 double perovskite and demonstrates a non-degenerate triplet state resulting from enhanced JTE in the strong SOC regime, featuring distinct emission centers. Consequently, a broadband emission from both PXA and [SbCl6]3− spans the entire spectrum (350–750 nm), representing a rare single-source multi-emissive 2D perovskite. With in-depth comparative structural, temperature-dependent photo-physical, and theoretical studies, it is elucidated that the synergistic effect of SOC and JTE on the Eg and T2g lattice modes modulate the electronic structure of [SbCl6]3− by splitting the doubly degenerate E levels of 3 T$^{*}_{1u}$ into non-degenerate states. The physical model, supported by theoretical studies, explains the energy level splitting required to realize two kinds of radiative minima in the relaxed excited state.
36 MATERIALS SCIENCE↗
Single-Particle Insights Into the Electronic Structure and Enhanced Stability of CsPbBr 3 /FAPbBr 3 Core/Crown Nanoplatelets at the Nanometer Scale
Colloidal perovskite nanoplatelets (NPLs), despite their exceptional optoelectronic properties, face significant challenges due to their intrinsic instability and trap-assisted non-radiative recombination. Although many studies employing surface engineering, such as selecting ligands or coating to passivate defects, have demonstrated improved optoelectronic properties, these enhancements are typically inferred from bulk-ensemble measurements; the effects at the single-particle level remain elusive. Here, we conduct single-particle-level studies using scanning tunneling spectroscopy (STS) on a unique core–crown system, CsPbBr 3 @FAPbBr 3 NPLs, where the lateral surfaces of the CsPbBr 3 core are coated with an FAPbBr 3 crown. Experimental density-of-states (DOS) analysis reveals a 47% reduction in deep-trap states in core-crown NPLs compared to core-only NPLs, consistent with nearly two-fold enhancements in photoluminescence quantum yields. Progressive I–V sweep measurements demonstrate superior electrical stability in core-crown NPLs, preserving band structure with minimal degradation, while core-only NPLs exhibit rapid bandgap shrinkage and trap formation. Density functional theory (DFT) calculations indicate that FA incorporation distorts Pb octahedral lattice, widening the bandgap. This study elucidates how surface engineering modulates charge localization, passivates defects, and enhances stability at the single-particle level. Moreover, by uncovering bias-induced trap states in single unpassivated NPLs, this study establishes a precise, robust approach for characterizing emerging perovskite nanocrystals.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Nature of molybdenum carbide surfaces for catalytic hydrogen dissociation using machine-learned potentials: an ensemble-averaged perspective
Molybdenum carbides with an electronic structure similar to noble metals have gained attention as a promising low-cost catalyst for biomass valorization and the hydrogen evolution reaction. However, our fundamental understanding of the catalyst surface and how different phases of these catalysts behave at varying reaction conditions is limited to ground state density functional theory calculations as ab initio molecular dynamics (AIMD) is computationally prohibitive at relevant length and time scales. Here, in this work, we train a multi-atomic cluster expansion (MACE) machine-learned interatomic potentials (MLIP) to study hydrogen dissociation and dynamics over Mo, δ-MoC, α-Mo 2 C, and β-Mo 2 C surfaces at varying temperatures and hydrogen partial pressures. Our simulations identify unique and different molecular and atomic hydrogen adsorption sites on different surfaces that do not depend on the temperature. At low hydrogen pressures, the surface coverage is monolayer, which transitions to two-layer adsorption at higher pressures. We find that atomic hydrogen diffusion and recombinations are preferred over molybdenum atom hollow sites, while the diffusion over carbon-terminated facets was negligible, signifying particularly strong C–H interactions. In contrast, molecular hydrogen adsorption occurs mostly atop Mo or the bridging sites. At a comparable hydrogen loading, β-Mo 2 C (001) is the most active surface for hydrogen dissociation reaction. This work provides insights into the dynamic nature of the hydrogen dissociation chemistry and the diversity of hydrogen adsorption sites on molybdenum carbides.
08 HYDROGEN↗
Critical role of pore size on perfluorooctanoic acid adsorption behaviors in carbonaceous sorbents
This study uses contrast matched small angle neutron scattering and simulations to explore how increased pore size in carbon sorbents influences perfluorooctanoic acid adsorption and aggregation, facilitating semi-cylinder micelle formation.
Robertson, Mark [School of Polymer Science and Eng↗
Pre- and post-coppice production and biomass chemistry of eastern cottonwood and hybrid poplars in the southeastern US
Sustainably grown feedstocks for bioenergy and bioproducts are important tools to fight climate change, provide ecosystem services, and sequester carbon. Populus species including hybrid poplars have been utilized around the world, and in the southeastern US native eastern cottonwood (P. deltoides) is often favored due to its resistance to stem cankers. However, P. deltoides has historically been grown in single stem production and its relative performance in short rotation coppice production, prevalent in Europe, is not well documented. Therefore, this study's goals were to evaluate eastern cottonwood (D × D) and hybrid poplar (P. deltoides × P. maximowiczii (D × M) and P. deltoides × P. trichocarpa (D × T) taxa) productivity under a two-year establishment and two-year coppice cycle, analyze biomass chemistry properties, identify drivers of productivity, and select clones suited for marginal vs. optimal sites. We found that D × M and D × D grew best in both establishment and coppice rotation with production increasing after coppice. Taxa and clones exhibited few differences in select biomass chemistry properties despite differences in growth rate and stem size. Across years and sites, production was correlated with the soil's carbon to nitrogen ratio, percentage of sand, and shrink-swell potential of the soil. A D × M clone ‘9709’ tended to perform better than other tested clones on marginal sites and had the highest survival rate after four years. Overall, this research suggests that Populus species can be grown in coppice rotation in the southeastern US with the potential for hybrid poplars to be successful on certain sites in the region although longer term studies are necessary to confirm these results.
54 ENVIRONMENTAL SCIENCES↗
Aboveground woody biomass estimation of young bioenergy plantations of Populus and its hybrids using mobile (backpack) LiDAR remote sensing
Woody aboveground biomass (AGB) including short-rotation Populus is used as a feedstock for renewable and carbon-neutral bioenergy. While woody AGB can be estimated with allometric equations requiring labor-intensive field data, remote sensing technologies like mobile terrestrial light detection and ranging (LiDAR) can estimate woody AGB quickly and accurately. Therefore, the goals of this study were to develop a model to predict woody AGB of 2-year-old Populus spp. from three taxa (P. deltoides, P. deltoides × P. maximowiczii and P. deltoides × P. trichocarpa) using allometric (height and diameter at breast height (DBH)) or LiDAR-derived metrics from a mobile terrestrial (backpack) system. Likewise, we sought to compare LiDAR-estimated tree height and DBH with field-measured values. We found that a taxa-specific model containing LiDAR-measured tree height, crown volume, and taxa interactions with the height of the 10 th percentile, and the density of the lowest interval (density metric 0) explained 84 % of the variation in woody AGB with a root mean square error (RMSE) of 28.7 % and performed slightly better than the allometric model. The best model excluding taxa had a slightly higher RMSE but lower bias than the allometric model. LiDAR-derived tree heights were highly correlated with field-measured heights, but DBH could not be estimated accurately. Therefore, terrestrial mobile LiDAR systems can accurately estimate woody AGB and tree height of Populus in short rotation systems to aid in the fast and efficient quantification of woody bioenergy production and renewable energy resources.
AGB↗
Effect of Solvent on the Local Structure, Dynamics, and Vibrational Density of States in Sn-BEA Zeolite
Lewis acid zeolites are attractive catalysts for epoxidation and biomass valorization, as they are highly active and selective in the liquid phase and can operate at or near ambient conditions. While a rich experimental literature exists on liquid-phase Lewis acid zeolite catalysis, our understanding of the molecular organization and solvent dynamics in the vicinity of Lewis acid sites with differing metal site speciation remains limited. In this work, we investigate the molecular coordination and diffusion of two common solvents (methanol and water) around the closed and open Sn-BEA zeolite active sites using molecular dynamics simulations with a machine-learned interatomic potential trained on ab initio molecular dynamics trajectories. Molecular dynamics simulations reveal that introducing active sites significantly enhances local order in the first and second solvation shells compared to the pure silica case. For methanol, both closed and open active sites are singly coordinated, while more than two water molecules coordinate the open site. In contrast to methanol, we observed that water molecules dissociate, leading to the formation of additional Sn-OH and silanol groups away from the active site. The diffusion coefficients of water and methanol are functions of the solvent population in the pore. Here, our work provides insights into how active site speciation in Lewis acid zeolites affects solvent coordination, diffusion, and vibrational signature. This information is foundational for catalyst design and optimization of liquid-phase catalytic processes in zeolites. It also demonstrates the suitability of machine-learned interatomic potentials for modeling reactive systems, enabling sufficiently long trajectories for appropriate statistical averaging.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A Robotic High-Throughput Grid-Search Platform for Mapping Phase Behavior in Triblock Copolymer–Homopolymer Blends
We present a high-throughput experimental investigation of the phase behavior in triblock copolymers (PS-b-PB-b-PS and PS-b-PI-b-PS) and polystyrene (PS) homopolymer blends as a function of homopolymer molecular weight (MW) and blend ratio. Using a robotic thin-film processing platform (NOVA) integrated with Grazing Incidence Small-Angle X-ray Scattering (GISAXS) and Atomic Force Microscopy (AFM), we systematically mapped the order–disorder transition (ODT) boundaries and domain spacing evolution across a broad MW range (4.0–101.3 kDa) with varying homopolymer loadings (10% to 90%). The results reveal three distinct regimes: low-MW homopolymers, corresponding to the wet-brush regime produced only gradual domain swelling before disordering at high blend ratios (weight fraction); medium-MW homopolymers, corresponding to thedry-brush regime induced significant domain spacing increase up to 80% followed by earlier disordering, while high-MW homopolymers led to macrophase separation with minimal changes in domain spacing. Additionally, coarse-grained molecular dynamics simulations confirmed our experimental finding that in the low-MW region, the PS homopolymer uniformly distributed in the PS domain. These findings demonstrate that homopolymer molecular weight critically governs both the extent of domain swelling and the onset of disorder in triblock copolymer systems. This high-throughput platform enables the rapid mapping of composition–morphology relationships and can be integrated with AI/ML tools for designing next-generation nanostructured polymers.
36 MATERIALS SCIENCE↗
New Measurements of the Deuteron-to-Proton 𝐹 2 Structure-Function Ratio
Nucleon structure functions, as measured in lepton-nucleon scattering, have historically provided a critical observable in the study of partonic dynamics within the nucleon. However, at very large parton momenta, it is both experimentally and theoretically challenging to extract parton distributions due to the probable onset of nonperturbative contributions and the unavailability of high-precision data at critical kinematics. Extraction of the neutron structure and the d quark distribution have been further challenging because of the necessity of applying nuclear corrections when utilizing scattering data from a deuteron target to extract the free neutron structure. However, a program of experiments has been carried out recently at the energy-upgraded Jefferson Lab electron accelerator aimed at significantly reducing the nuclear correction uncertainties on the d quark distribution function at large partonic momentum. This allows leveraging the vast body of deuterium data covering a large kinematic range to be utilized for d quark parton distribution function extraction. In this Letter, we present new data from experiment E12-10-002, carried out in Jefferson Lab Experimental Hall C, on the deuteron to proton cross section ratio at large Bjorken 𝑥. These results significantly improve the precision of existing data and provide a first look at the expected impact on quark distributions extracted from parton distribution function fits.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗