Pressure dependence of Ce valence in CeRhIn 5
Abstract not provided
Brubaker, Z. E. (ORCID:0000000256293119)↗
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Light yield quenching and quenching remediation in liquid scintillator detectors
Quenching of light emission from an LAB based scintillator by the addition of organic amines and carboxylic acids is examined. Chemical functional groups of the quenching agents play an important role in this reduction. It is shown that "salt" formation at a 1:1 mole ratio in a mixed amine-acid system, reduces quenching by a factor of ~ 2. Supporting NMR spectra are presented. Finally, this "quenching neutralization" has the potential to reduce the light loss incurred when metals complexed with quenching agents are loaded into organic scintillators.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Prompt fission product yields in the U 238 ( n , f ) reaction
Background: Significant yield discrepancies (500-600%) were reported recently between experi- mental results and predictions (from the GEF model) and evaluations (from the JEFF-3.1.1 and ENDF/B-VII.1 libraries) for Mo and Sn fission-fragment yields in fast-neutron induced reactions on 238 U using γ-γ-γ coincidence spectroscopy. The model/evaluations also predict Mo and Sn fragments that are on average ~1 to 2 neutrons richer than the experimental results. Purpose: γ-γ-γ coincidence spectroscopy favors detection of higher-multiplicity γ-ray cascades. An alternative approach is determining the fragment yields using single-γ-ray spectroscopy, as it was attempted here for selected cases where it was feasible. Advantages/drawbacks in both approaches need to be understood and potential systematic errors in the experimental results should be addressed using theoretical models. Methods: Fast neutrons from the LANSCE WNR facility were used to induce fission on 238 U. The emitted γ rays were measured with the GEANIE spectrometer. Results: The yield of selected even-even fission fragments was determined. The selection was based on the ability to reliably determine excitation functions for the detected γ rays. Conclusions: Our single-γ-ray results provide better agreement between experiment and predictions/evaluations.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Evidence for Dissociation and Ionization in Shock Compressed Nitrogen to 800 GPa
Triple bonding in the nitrogen molecule (N 2 ) is among the strongest chemical bonds with a dissociation enthalpy of 9.8 eV/molecule. Nitrogen is therefore an excellent test bed for theoretical and numerical methods aimed at understanding how bonding evolves under the influence of the extreme pressures and temperatures of the warm dense matter regime. Here, we report laser-driven shock experiments on fluid molecular nitrogen up to 800 GPa and 4.0 g/cm 3 . Line-imaging velocimetry measurements and impedance matching method with a quartz reference yield shock equation of state data of initially precompressed nitrogen. Comparison with numerical simulations using path integral Monte Carlo and density functional theory molecular dynamics reveals clear signatures of chemical dissociation and the onset of L-shell ionization. Furthermore, combining data along multiple shock Hugoniot curves starting from densities between 0.76 and 1.29 g/cm 3 , our study documents how pressure and density affect these changes in chemical bonding and provides benchmarks for future theoretical developments in this regime, with applications for planetary interior modeling, high energy density science, and inertial confinement fusion research.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
A General Framework for Bounding Approximate Dynamic Programming Schemes
For years, there has been interest in approximation methods for solving dynamic programming problems, because of the inherent complexity in computing optimal solutions characterized by Bellman’s principle of optimality. A wide range of approximate dynamic programming (ADP) methods now exists. It is of great interest to guarantee that the performance of an ADP scheme be at least some known fraction, say ß , of optimal. This letter introduces a general approach to bounding the performance of ADP methods, in this sense, in the stochastic setting. The approach is based on new results for bounding greedy solutions in string optimization problems, where one has to choose a string (ordered set) of actions to maximize an objective function. This bounding technique is inspired by submodularity theory, but submodularity is not required for establishing bounds. Instead, the bounding is based on quantifying certain notions of curvature of string functions; the smaller the curvatures the better the bound. The key insight is that any ADP scheme is a greedy scheme for some surrogate string objective function that coincides in its optimal solution and value with those of the original optimal control problem. The ADP scheme then yields to the bounding technique mentioned above, and the curvatures of the surrogate objective determine the value ß of the bound. The surrogate objective and its curvatures depend on the specific ADP.
discrete event systems↗
Composition-Based Density Model for High Level Waste Glasses
In this report, the Savannah River National Laboratory (SRNL) provides a first-principles model capable of predicting the density of high-level waste (HLW) glass based on the glass composition. The model relies on the additivity of the specific volume of bound glass oxides to obtain a quantitative evaluation of the approximate glass density. A database of glass densities and compositions was compiled from various sources including previous Defense Waste Processing Facility (DWPF) variability study glasses, HLW studies from other institutions, and literature references. There are a total of 1104 glass compositions in the database with densities ranging from 2.224 g/cm 3 to 3.997 g/cm 3 . The breadth of the compositional coverage space is reported as well. A predictive method was investigated in which the glass density was calculated as a function of the weighted partial molar volumes of the individual glass oxides and the molar mass of the glass. This method yielded a high correlation between the predicted density and the measured density. In addition, a linear regression of these predictions indicated that the predicted value was equal to the measured within the bounds of analytical uncertainty. The following conclusions were drawn from the results of these analyses: 1. Measured glass density is highly correlated with glass composition (R 2 ≈ 0.95). 2. The correlation between glass density and glass composition can be expressed as either: a. A weighted sum of the individual oxide glass-component densities, or b. A weighted sum of the individual oxide glass-component partial molar volumes. 3. A linear regression of the predicted density via partial molar volume method to the measured density yields a slope of 0.9975 and an intercept of -0.0007 – the uncertainty interval associated with these coefficients contain one and zero, respectively. 4. The fitted coefficients and associated uncertainty intervals of the linear regression of the predicted density via the partial molar volume method to the measured density suggest that the predicted theoretical density is, within analysis uncertainty, equal to the measured density of the glass. It is recommended that glass density measurements included with the variability study for each sludge batch be discontinued. In their place, SRNL will calculate a bounding glass density value for the frit/sludge system using the model. It is also recommended that DWPF implement the density model as part of the fissile loading determination portion of the SME acceptability process. Details for implementation are provided in this report.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Investigation of encapsulin nanocompartment systems as a scaffold for biomaterials synthesis in Rhodococcus species (Annual Report 2025)
Engineered protein compartmentalization systems hold significant promise to enhance reaction efficiencies through co-localization, concentration, and sequestration of biosynthetic pathways. As such, they have the potential to enable the bioproduction of next generation bioproducts and biomaterials in genetically engineered microbes in support of DOE’s mission to build a strong bioeconomy. Among systems of particular interest are protein nanocompartment systems called encapsulins that are natively produced by a variety of bacteria including those with a high potential for bioproduction. This ECRP project is focused on understanding how encapsulins can be used to enhance the biosynthesis of next-generation biomaterials in Rhodococcus species. Specifically, we seek: (1) to probe the mechanistic basis for how these compartments are regulated, biosynthesized, and maintained, and (2) to engineer these systems to achieve new biosynthetic functions (e.g., alkene, inorganic nanoparticle biosynthesis). We anticipate that this work will establish encapsulin compartmentalization systems as a means of improving yields and enabling biosynthetic routes toward new biomaterials, thus advancing the U.S. bioeconomy.
60 APPLIED LIFE SCIENCES↗
Investigation of encapsulin nanocompartment systems as a scaffold for biomaterials synthesis in Rhodococcus species (Annual Report 2025)
Engineered protein compartmentalization systems hold significant promise to enhance reaction efficiencies through co-localization, concentration, and sequestration of biosynthetic pathways. As such, they have the potential to enable the bioproduction of next generation bioproducts and biomaterials in genetically engineered microbes in support of DOE’s mission to build a strong bioeconomy. Among systems of particular interest are protein nanocompartment systems called encapsulins that are natively produced by a variety of bacteria including those with a high potential for bioproduction. This ECRP project is focused on understanding how encapsulins can be used to enhance the biosynthesis of next-generation biomaterials in Rhodococcus species. Specifically, we seek: (1) to probe the mechanistic basis for how these compartments are regulated, biosynthesized, and maintained, and (2) to engineer these systems to achieve new biosynthetic functions (e.g., alkene, inorganic nanoparticle biosynthesis). We anticipate that this work will establish encapsulin compartmentalization systems as a means of improving yields and enabling biosynthetic routes toward new biomaterials, thus advancing the U.S. bioeconomy.
59 BASIC BIOLOGICAL SCIENCES↗
Analytical Core Mass Function (CMF) from Filaments: Under Which Circumstances Can Filament Fragmentation Reproduce the CMF?
Observations suggest that star formation in filamentary molecular clouds occurs in a two-step process, with the formation of filaments preceding that of prestellar cores and stars. Here, we apply the gravoturbulent fragmentation theory of Hennebelle and Chabrier to a filamentary environment, taking into account magnetic support. We discuss the induced geometrical effect on the cores, with a transition from 3D geometry at small scales to 1D at large ones. The model predicts the fragmentation behavior of a filament for a given mass per unit length (MpL) and level of magnetization. This core mass function (CMF) for individual filaments is then convolved with the distribution of filaments to obtain the final system CMF. The model yields two major results. (i) The filamentary geometry naturally induces a hierarchical fragmentation process, first into groups of cores, separated by a length equal to a few filament Jeans lengths, i.e., a few times the filament width. These groups then fragment into individual cores. (ii) Non-magnetized filaments with high MpL are found to fragment excessively, at odds with observations. This is resolved by taking into account the magnetic field (treated simply as additional pressure support). The present theory suggests two complementary modes of star formation: although small (spherical or filamentary) structures will collapse directly into prestellar cores, according to the standard Hennebelle–Chabrier theory, the large (filamentary) ones, the dominant population according to observations, will follow the aforedescribed two-step process.
79 ASTRONOMY AND ASTROPHYSICS↗
Experimental Study of a Novel Semi-Transparent Bi-Facial Agri-Voltaic System: Initial Results
Solar (photovoltaic)-agriculture practices have experienced notable progress across several countries over the past few decades, creating a field widely known as agrivoltaics. This co-location practice has proved effective for certain crops that prefer partial shade like tomatoes, lettuce, and peppers, although it is less effective for crops needing more sun. Availability of natural sunlight with a specific spectral signature is necessary for agricultural practices as many plant species require an optimum-level and quality of sunlight for photosynthesis. The goal of this work is to model and validate ground-level irradiance for a semi-transparent bifacial solar collector equipped with a custom spectral reflector. By introducing intentional gaps between opaque solar cells, we hope to allow 50% of visible light to pass through the module. Additionally, this technology could reduce the soil temperature by 2° C, improve moisture retention, and enhance yield by providing partial solar radiation. In our model, we can calculate the total solar irradiance for the plants as a function of the cell distribution, material absorption, height of the panel and time of year with a spatial resolution of 0.0625 m2. When comparing theoretical estimates to experimental measurements of photosynthetically active radiation (PAR), we find a discrepancy of 32-48%, and a discrepancy of 19-38% after correction with TMY data.
McGraw, Duncan (ORCID:0000000256388118)↗
Project Final Report - Advanced Oxygen Separation from Air Using a Novel Mixed Matrix Membrane
This report describes a summary of the findings of the project. The technical work was divided into three activities: 1) technoeconomic analysis; 2) membrane component development (support layer, selective layer development, and gutter layer formulation); and 3) hollow fiber formation. The technoeconomic analysis includes operating, capital, and materials costs of an oxygen enrichment system with 1-3 stages. The analysis concluded that the desired gas quality (90-95% O2) cannot be reached with a single stage. The triple stage system yielded the best overall product quality at lower membrane performance levels but with the highest cost. For the membrane development activities, functionalized nanodiamonds have been shown to slightly improve membrane formation behaviors and gas permeability performance. For example, support layers based on polysulfone-nanodiamond composites have been formed that increase the material’s O2 permeability by over a factor of 150, however, at the cost of selectivity that suggests a change in transport mechanism. Furthermore, nanodiamonds have been found to improve membrane durability. Improvements in selective and gutter layers also have been accomplished. An additional accomplishment is the demonstration of phase inversion of polysulfone-nanodiamond composites that ensures that hollow fiber formation can be performed. Finally, the interfaces between support, gutter, and selective layers were briefly examined and the resulting membrane material consisting of all three layers gave good performance in an O2 separation from N2. The three-layer prototype membrane gave permeability of 29.2-32.2 Barrers, which equates to permeance of approximately 290-320 GPU, which is lower than the TEA informed goal of 500 GPU. O2/N2 selectivity ranged from 5.2-6.2, which is consistent with the less costly two-stage implementation of the technology. In summary, new materials have been developed for O2 concentration from air and are well-suited to a hollow fiber format.
20 FOSSIL-FUELED POWER PLANTS↗
Plant responses to rising vapor pressure deficit
Recent decades have been characterized by increasing temperatures worldwide, resulting in an exponential climb in vapor pressure de?cit (VPD). VPD has been identi?ed as an increasingly important driver of plant functioning in terrestrial biomes and has been established as a major contributor in recent drought-induced plant mortality independent of other drivers associated with climate change. Despite this, few studies have isolated the physiological response of plant functioning to high VPD, thus limiting our understanding and ability to predict future impacts on terrestrial ecosystems. An abundance of evidence suggests that stomatal conductance declines under high VPD and transpiration increases in most species up until a given VPD threshold, leading to a cascade of subsequent impacts including reduced photosynthesis and growth, and higher risks of carbon starvation and hydraulic failure. Incorporation of photosynthetic and hydraulic traits in ‘next-generation’ land-surface models has the greatest potential for improved prediction of VPD responses at the plant- and global-scale, and will yield more mechanistic simulations of plant responses to a changing climate. By providing a fully integrated framework and evaluation of the impacts of high VPD on plant function, improvements in forecasting and long-term projections of clNovickimate impacts can be made.
Grossiord, Charlotte↗
Psb27, a photosystem II assembly protein, enables quenching of excess light energy during its participation in the PSII lifecycle
Photosystem II (PSII), the enzyme responsible for oxidizing water into molecular oxygen, undergoes a complex lifecycle during which multiple assembly proteins transiently bind to and depart from PSII assembly intermediate complexes. Psb27 is one such protein. It associates with the CP43 chlorophyll-binding subunit of PSII to form a Psb27-PSII sub-complex that constitutes 7–10% of the total PSII pool. Psb27 remains bound to PSII assembly intermediates and dissociates prior to the formation of fully functional PSII. In this study, we compared a series of Psb27 mutant strains in the cyanobacterium Synechocystis sp. PCC 6803 with varied expression levels of Psb27: wild type (WT); psb27 genetic deletion (Del27), genetically complemented psb27 (Com27); and over-expressed Psb27 (OE27). The Del27 strain demonstrated decreased non-photochemical fluorescence quenching, while the OE27 strain showed increased non-photochemical quenching and tolerance to fluctuating light conditions. Multiple flashes and fluorescence decay analysis indicated that OE27 has the least affected maximum PSII quantum yield of the mutants. OE27 also displayed a minimal impact on the half-life of the fast component of QA – reoxidation over multiple flashes, indicating robust PSII function. Further, we propose that the close association between Psb27 and CP43, and the absence of a fully functional manganese cluster in the Psb27-PSII complex create a PSII sub-population that dissipates excitation energy prior to its recruitment into the functional PSII pool. Efficient energy dissipation prevents damage to this pre-PSII pool and allows for efficient PSII repair and maturation. Participation of Psb27 in the PSII life cycle ensures high-quality PSII assembly.
59 BASIC BIOLOGICAL SCIENCES↗
Electrical and magnetic properties of thin films of the spin-filter material CrVTiAl
The spin-filter material CrVTiAl is a promising candidate for producing highly spin-polarized currents at room temperature in a nonmagnetic architecture. Thin films of compensated-ferrimagnetic CrVTiAl have been grown, and their electrical and magnetic properties have been studied. The resistivity shows two-channel semiconducting behavior with one disordered gapless channel and a gapped channel with activation energy ΔE = 0.1 – 0.2 eV. Magnetoresistance measurements to B = 35 T provide values for the mobilities of the gapless channel, leading to an order of magnitude difference in the carrier effective masses, which are in reasonable accord with our density-functional-theory-based results. The density of states and electronic band structure are computed for permutations of the four sublattices arranged differently along the (111) body diagonal, yielding metallic (Cr-V-Al-Ti), spin-gapless (Cr-V-Ti-Al), and spin-filtering (Cr-Ti-V-Al) phases. Robustness of the spin-gapless phase to substitutional disorder is also considered.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Scaling Exponents of Turbulent Static Pressure Structure Function in the Inertial Subrange
The measured variations in the turbulent static pressure structure function D pp (r) with scale $r$ in the roughness sublayer above a subarctic forest are empirically shown to exhibit exponents that are smaller than $r$ 4/3 predicted for the inertial subrange (ISR). Three hypotheses are offered to explain these deviations. The first is based on conventional intermittency correction to the averaged turbulent kinetic energy dissipation rate, the second is based on shearing introducing deviations from locally isotropic state that must be sensed by both velocity and pressure structure functions, and the third is based on large and inertial scale pressure interactions that persist at values of $r$ within the resolvable ISR. The third hypothesis is shown to yield superior results, which allows a new formulation for D pp (r) to be derived that accommodates such finite interactions.
structure function↗
pH-Dependent Assembly of Porphyrin–Silica Nanocomposites and Their Application in Targeted Photodynamic Therapy
Structurally controlled nanoparticles, such as core–shell nanocomposite particles by combining two or more compositions, possess enhanced or new functionalities that benefited from the synergistic coupling of the two components. In this paper, we report new nanocomposite particles with self-assembled porphyrin arrays as the core surrounded by amorphous silica as the shell. The synthesis of such nanocomposite nanoparticles was conducted through a combined surfactant micelle confined self-assembly and silicate sol–gel process using optically active porphyrin as a functional building block. Depending on kinetic conditions, these particles exhibit structure and function at multiple length scales and locations. At the molecular scale, the porphyrins as the building blocks provide well-defined macromolecular structures for noncovalent self-assembly and unique chemistry for high-yield generation of singlet oxygen for photodynamic therapy (PDT). On the nanoscale, controlled noncovalent interactions of the porphyrin building block result in an extensive self-assembled porphyrin network that enables efficient energy transfer and impressive fluorescence for cell labeling, evidenced by absorption and photoluminescence spectra. The thin silicate shell on the nanoparticle surface allows easy functionalization, and the resultant targeting porphyrin-silica nanocomposites can selectively destroy tumor cells upon receiving light irradiation.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Correcting correlation functions for redshift-dependent interloper contamination
ABSTRACT The construction of catalogues of a particular type of galaxy can be complicated by interlopers contaminating the sample. In spectroscopic galaxy surveys this can be due to the misclassification of an emission line; for example in the Hobby–Eberly Telescope Dark Energy Experiment (HETDEX) low-redshift [O ii] emitters may make up a few per cent of the observed Ly α emitter (LAE) sample. The presence of contaminants affects the measured correlation functions and power spectra. Previous attempts to deal with this using the cross-correlation function have assumed sources at a fixed redshift, or not modelled evolution within the adopted redshift bins. However, in spectroscopic surveys like HETDEX, where the contamination fraction is likely to be redshift dependent, the observed clustering of misclassified sources will appear to evolve strongly due to projection effects, even if their true clustering does not. We present a practical method for accounting for the presence of contaminants with redshift-dependent contamination fractions and projected clustering. We show using mock catalogues that our method, unlike existing approaches, yields unbiased clustering measurements from the upcoming HETDEX survey in scenarios with redshift-dependent contamination fractions within the redshift bins used. We show our method returns autocorrelation functions with systematic biases much smaller than the statistical noise for samples with at least as high as 7 per cent contamination. We also present and test a method for fitting for the redshift-dependent interloper fraction using the LAE–[O ii] galaxy cross-correlation function, which gives less biased results than assuming a single interloper fraction for the whole sample.
79 ASTRONOMY AND ASTROPHYSICS↗
Elucidating Design Rules toward Enhanced Solid-State Charge Transport in Oligoether-Functionalized Dioxythiophene-Based Alternating Copolymers
This study investigates the solid-state charge transport properties of the oxidized forms of dioxythiophene-based alternating copolymers consisting of an oligoether-functionalized 3,4-propylenedioxythiophene (ProDOT) copolymerized with different aryl groups, dimethyl ProDOT (DMP), 3,4-ethylenedioxythiophene (EDOT), and 3,4-phenylenedioxythiophene (PheDOT), respectively, to yield copolymers P(OE3)-D, P(OE3)-E, and P(OE3)-Ph. At a dopant concentration of 5 mM FeTos 3 , the electrical conductivities of these copolymers vary significantly (ranging between 9 and 195 S cm –1 ) with the EDOT copolymer, P(OE3)-E, achieving the highest electrical conductivity. UV–vis–NIR and X-ray spectroscopies show differences in both susceptibility to oxidative doping and extent of oxidation for the P(OE3) series, with P(OE3)-E being the most doped. Wide-angle X-ray scattering measurements indicate that P(OE3)-E generally demonstrates the lowest paracrystallinity values in the series, as well as relatively small π–π stacking distances. The significant (i.e., order of magnitude) increase in electrical conductivity of doped P(OE3)-E films versus doped P(OE3)-D or P(OE3)-Ph films can therefore be attributed to P(OE3)-E exhibiting both the highest carrier ratios in the P(OE3) series, along with good π–π overlap and local ordering (low paracrystallinity values). Furthermore, these trends in the extent of doping and paracrystallinity are consistent with the reduced Fermi energy level and transport function prefactor parameters calculated using the semilocalized transport (SLoT) model. Observed differences in carrier ratios at the transport edge (c t ) and reduced Fermi energies [η(c)] suggest a broader electronic band (better overlap and more delocalization) for the EDOT-incorporating P(OE3)-E polymer relative to P(OE3)-D and P(OE3)-Ph. Ultimately, we rationalize improvements in electrical conductivity due to microstructural and doping enhancements caused by EDOT incorporation, a structure–property relationship worth considering in the future design of highly electrically conductive systems.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗