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DOE OSTI2015

Integral group actions on symmetric spaces and discrete duality symmetries of supergravity theories

For G = G(ℝ), a split, simply connected, semisimple Lie group of rank n and K the maximal compact subgroup of G, we give a method for computing Iwasawa coordinates of K∖G using the Chevalley generators and the Steinberg presentation. When K∖G is a scalar coset for a supergravity theory in dimensions ≥3, we determine the action of the integral form G(ℤ) on K∖G. We give explicit results for the action of the discrete U-duality groups SL{sub 2}(ℤ) and E{sub 7}(ℤ) on the scalar cosets SO(2)∖SL{sub 2}(ℝ) and [SU(8)/( ± Id)]∖E{sub 7(+7)}(ℝ) for type IIB supergravity in ten dimensions and 11-dimensional supergravity reduced to D = 4 dimensions, respectively. For the former, we use this to determine the discrete U-duality transformations on the scalar sector in the Borel gauge and we describe the discrete symmetries of the dyonic charge lattice. We determine the spectrum-generating symmetry group for fundamental BPS solitons of type IIB supergravity in D = 10 dimensions at the classical level and we propose an analog of this symmetry at the quantum level. We indicate how our methods can be used to study the orbits of discrete U-duality groups in general.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Hydrogen Atom Abstraction from an Os II (NH 3 ) 2 Complex Generates an Os IV (NH 2 ) 2 Complex: Experimental and Computational Analysis of the N–H Bond Dissociation Free Energies and Reactivity

We report double hydrogen atom abstraction from (TMP)Os II (NH 3 ) 2 (TMP = tetramesitylporphyrin) with phenoxyl or nitroxyl radicals leads to (TMP)Os IV (NH 2 ) 2 . This unusual bis(amide) complex is diamagnetic and displays an N-H resonance at 12.0 ppm in its 1 H NMR spectrum. 1 H- 15 N correlation experiments identified a 15 N NMR spectroscopic resonance at –267 ppm. Experimental reactivity studies and density functional theory calculations support relatively weak N-H bonds of 73.3 kcal/mol for (TMP)Os II (NH 3 ) 2 and 74.2 kcal/mol for (TMP)Os III (NH 3 )(NH 2 ). Cyclic voltammetry experiments provide an estimate of the pK a of [(TMP)Os III (NH 3 ) 2 ] + . In the presence of Barton’s base, a current enhancement is observed at the Os(III/II) couple, consistent with an ECE event. Spectroscopic experiments confirmed (TMP)Os IV (NH 2 ) 2 as the product of bulk electrolysis. Double hydrogen atom abstraction is influenced by π donation from the amides of (TMP)Os IV (NH 2 ) 2 into the d orbitals of the Os center, favoring the formation of (TMP)Os IV (NH 2 ) 2 over N-N coupling. This π donation leads to a Jahn-Teller distortion that splits the energy levels of the d xz and d yz orbitals of Os, results in a low spin electron configuration, and leads to minimal aminyl character on the N atoms, rendering (TMP)Os IV (NH 2 ) 2 unreactive towards amide-amide coupling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

High-resolution CH stretch spectroscopy of jet-cooled cyclopentyl radical: First insights into equilibrium structure, out-of-plane puckering, and IVR dynamics

First, high-resolution sub-Doppler infrared spectroscopic results for cyclopentyl radical (C 5 H 9 ) are reported on the α-CH stretch fundamental with suppression of spectral congestion achieved by adiabatic cooling to T rot ≈ 19(4) K in a slit jet expansion. Surprisingly, cyclopentyl radical exhibits a rotationally assignable infrared spectrum, despite 3N – 6 = 36 vibrational modes and an upper vibrational state density (ρ ≈ 40–90 #/cm –1 ) in the critical regime (ρ ≈ 100 #/cm –1 ) necessary for onset of intramolecular vibrational relaxation (IVR) dynamics. Such high-resolution data for cyclopentyl radical permit detailed fits to a rigid-rotor asymmetric top Hamiltonian, initial structural information for ground and vibrationally excited states, and opportunities for detailed comparison with theoretical predictions. Specifically, high level ab initio calculations at the coupled-cluster singles, doubles, and perturbative triples (CCSD(T))/ANO0, 1 level are used to calculate an out-of-plane bending potential, which reveals a C 2 symmetry double minimum 1D energy surface over a C 2v transition state. Here, the inversion barrier [V barrier ≈ 3.7(1) kcal/mol] is much larger than the effective moment of inertia for out-of-plane bending, resulting in localization of the cyclopentyl wavefunction near its C 2 symmetry equilibrium geometry and tunneling splittings for the ground state too small (<1 MHz) to be resolved under sub-Doppler slit jet conditions. The persistence of fully resolved high-resolution infrared spectroscopy for such large cyclic polyatomic radicals at high vibrational state densities suggests a “deceleration” of IVR for a cycloalkane ring topology, much as low frequency torsion/methyl rotation degrees of freedom have demonstrated a corresponding “acceleration” of IVR processes in linear hydrocarbons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Molecular titanium nitrides: nucleophiles unleashed

In this contribution we present reactivity studies of a rare example of a titanium salt, in the form of [μ 2 -K(OEt 2 )] 2 [(PN) 2 Ti$\equiv$N] 2 (1) (PN - = N-(2-(diisopropylphosphino)-4-methylphenyl)-2,4,6-trimethylanilide) to produce a series of imide moieties including rare examples such as methylimido, borylimido, phosphonylimido, and a parent imido. For the latter, using various weak acids allowed us to narrow the pK a range of the NH group in (PN) 2 Ti$\equiv$NH to be between 26–36. Complex 1 could be produced by a reductively promoted elimination of N 2 from the azide precursor (PN) 2 TiN 3 , whereas reductive splitting of N 2 could not be achieved using the complex (PN) 2 Ti$\equiv$N$\equiv$N$\equiv$Ti(PN) 2 (2) and a strong reductant. Complete N-atom transfer reactions could also be observed when 1 was treated with ClC(O) t Bu and OCCPh 2 to form NC t Bu and KNCCPh 2 , respectively, along with the terminal oxo complex (PN) 2 Ti$\equiv$O, which was also characterized. A combination of solid state 15 N NMR (MAS) and theoretical studies allowed us to understand the shielding effect of the counter cation in dimer 1, the monomer [K(18-crown-6)][(PN) 2 Ti$\equiv$N], and the discrete salt [K(2,2,2-Kryptofix)][(PN) 2 Ti$\equiv$N] as well as the origin of the highly downfield 15 N NMR resonance when shifting from dimer to monomer to a terminal nitride (discrete salt). The upfield shift of 15 N nitride resonance in the 15 N NMR spectrum was found to be linked to the K + induced electronic structural change of the titanium-nitride functionality by using a combination of MO analysis and quantum chemical analysis of the corresponding shielding tensors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Influence of the size and protonation state of acidic residue 85 on the absorption spectrum and photoreaction of the bacteriorhodopsin chromophore

The consequences of replacing Asp-85 with glutamate in bacteriorhodopsin, as expressed in Halobacterium sp. GRB, were investigated. Similarly to the in vitro mutated and in Escherichia coli expressed protein, the chromophore was found to exist as a mixture of blue (absorption maximum 615 nm) and red (532 nm) forms, depending on the pH. However, we found two widely separated pKa values (about 5.4 and 10.4 without added salt), arguing for two blue and two red forms in separate equilibria. Both blue and red forms of the protein are in the two-dimensional crystalline state. A single pKa, such as in the E. coli expressed protein, was observed only after solubilization with detergent. The photocycle of the blue forms was determined at pH 4.0 with 610 nm photoexcitation, and that of the red forms at pH 10.5 and with 520 nm photoexcitation, in the time-range of 100 ns to 1 s. The blue forms produced no M, but a K- and an L-like intermediate, whose spectra and kinetics resembled those of blue wild-type bacteriorhodopsin below pH 3. The red forms produced a K-like intermediate, as well as M and N. Only the red forms transported protons. Specific perturbation of the neighborhood of the Schiff base by the replacement of Asp-85 with glutamate was suggested by (1) the shift and splitting of the pKa for what is presumably the protonation of residue 85, (2) a 36 nm blue-shift in the absorption of the all-trans red chromophore and a 25 nm red-shift of the 13-cis N chromophore, as compared to wild-type bacteriorhodopsin and its N intermediate, and (3) significant acceleration of the deprotonation of the Schiff base at pH 7, but not of its reprotonation and the following steps in the photocycle.

Non-NASA Center↗
DOE OSTI2024

Water–Hydrocarbon Interactions in Anionic Pyrene Monohydrate

Interactions between water and polycyclic aromatic hydrocarbons are essential in many aspects of chemistry, from interstellar and atmospheric processes to interfacial hydrophobicity and wetting phenomena. Despite their growing importance, the intermolecular potentials of the water-hydrocarbon interactions are underdeveloped compared to water-water potentials, and there are similarly few experimental probes that are sensitive to the details of the water-hydrocarbon potential. We present a combined experimental and computational study of anionic pyrene monohydrate, one of the simplest water/hydrocarbon clusters. The action spectrum in the OH region of the mass-selected cluster ion provides a rigorous benchmark for intermolecular potentials and computational methodologies. We identify missing intermolecular interactions and shortcomings in conventional dynamics calculations by comparing experimental data to density functional theory and classical molecular dynamics calculations. Kinetic trapping is prevalent, even for one water molecule and one pyrene molecule, leading to slow equilibration in conventional molecular dynamics calculations, even on nanosecond timescales and at low temperatures (50 K). At constant energy, temperature fluctuations for the pair of molecules are substantial. Immersing the system in a bath of soft spheres and employing parallel tempering alleviates kinetic trapping and dampens temperature fluctuations, bringing the system closer to the thermodynamic limit. With such augmented sampling, a simple, flexible water model reproduces the linewidth and the asymmetric broadening of the symmetric OH stretching mode, which we assign to spectral diffusion. In the OH stretching region, dynamics calculations predict a more intense antisymmetric peak than experiments observe but do not predict the bimodal split symmetric peak that the experiments show. Furthermore, our work suggests that electronic polarization, missing in the empirical force field, is responsible for the first discrepancy and that quantum nuclear effects, captured neither in density functional theory nor in classical dynamics, may be responsible for the second.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Integral Experiment Final Design for Thermal/Epithermal eXperiments (TEX) Plutonium Additional Mixed Spectrum Configurations

This report presents the final design (CED-2) for three additional mixed-spectra configurations for plutonium Thermal/Epithermal eXperiments (TEX) to target the intermediate energy region (IER-553). The baseline cases of IER-184 (PU-MET-MIXED-002 [2]) spanned the entire fission energy spectrum. Case 3, which had a median fission energy (MFE) of approximately 6E-5 MeV and had a fission fraction of about 42% in the intermediate energy range, resulted in a $k_{eff}$ overestimation of 1.1%. Compared to 749 previous ICSBEP plutonium benchmarks, the baseline cases accurately predicted the experiments in the thermal and fast regions where the majority of benchmarks inhabit. The benchmarks in the intermediate energy region to date are sparse and overestimate $k_{eff}$ with an average C/E between 1.02 and 1.03. The additional proposed configurations span the whole of the intermediate energy region. The experimental design utilizes the plutonium/aluminum metal alloy Zero Power Physics Reactor (ZPPR) Plutonium-Aluminum No-Nickel (PANN) plates with varying polyethylene moderator thicknesses to span the intermediate fission energy region. Each of the cases have varying fractions of thermal, intermediate, and fast fissions. The designs were chosen to maximize the intermediate energy fraction. The experiment will take place on the universal critical assembly machine, Planet. The layers will be split as equally as possible between the lower platen and the upper stationary platform of Planet. The upper half of the experimental configuration will also have an upper reflector of polyethylene of specified thicknesses to achieve criticality when the lower platen is raised fully. The previous IER-184 configurations, specifically Case 3, were used to determine the configurations for the additional experiments and neutronics calculations were used to fine-tune the configurations to ensure criticality. The quadrature sum uncertainty in Δ$k_{eff}$ for Case 3 in PU-MET-MIXED-002 was found to be 0.00219. Section 3.8 gives a detailed description of the uncertainties calculated. The additional configurations, which are based directly on Case 3, are expected to have similar uncertainties. However, it is possible to reduce the overall uncertainty of Δ$k_{eff}$ for the additional configurations using the knowledge obtained from the calculations in the benchmark.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2017

Program Annual Technology Report: Physics of the Cosmos Program Office

From ancient times, humans have looked up at the night sky and wondered: Are we alone? How did the universe come to be? How does the universe work? PCOS focuses on that last question. Scientists investigating this broad theme use the universe as their laboratory, investigating its fundamental laws and properties. They test Einstein’s General Theory of Relativity to see if our current understanding of space-time is borne out by observations. They examine the behavior of the most extreme environments – supermassive black holes, active galactic nuclei, and others – and the farthest reaches of the universe, to expand our understanding. With instruments sensitive across the spectrum, from radio, through infrared (IR), visible light, ultraviolet (UV), to X rays and gamma rays, as well as gravitational waves (GWs), they peer across billions of light-years, observing echoes of events that occurred instants after the Big Bang. Last year, the LISA Pathfinder (LPF) mission exceeded expectations in proving the maturity of technologies needed for the Laser Interferometer Space Antenna (LISA) mission, and the Laser Interferometer Gravitational-Wave Observatory (LIGO) recorded the first direct measurements of long-theorized GWs. Another surprising recent discovery is that the universe is expanding at an ever-accelerating rate, the first hint of so-called “dark energy,” estimated to account for 75% of mass-energy in the universe. Dark matter, so called because we can only observe its effects on regular matter, is thought to account for another20%, leaving only 5% for regular matter and energy. Scientists now also search for special polarization in the cosmic microwave background to support the notion that in the split-second after the Big Bang, the universe inflated faster than the speed of light! The most exciting aspect of this grand enterprise today is the extraordinary rate at which we can harness technologies to enable these key discoveries.

COR↗
NASA NTRS2004

Fragmentation hierarchy of bright sungrazing comets and the birth and orbital evolution of the Kreutz system. I. Two-superfragment model

A back-and-forth orbit integration technique, developed for our previous investigation of the splitting of the parent of the sungrazers C/1882 R1 and C/1965 S1, is now applied in an effort to understand the history and orbital evolution of the Kreutz sungrazer system, starting with the birth of two subgroups, which show prominently among the bright members and whose inception dates back to the progenitor's breakup into two superfragments. The integration technique is used to reproduce the motion of comet C/1843 D1 - the second brightest sungrazer known and presumably the most massive surviving piece of superfragment I - from the motion of C/1882 R1 - the brightest sungrazer on record and arguably the most massive surviving piece of superfragment II. Running the orbit of C/1882 R1 back to A.D. 326, the progenitor comet is found to have split at a heliocentric distance of 50 AU and nearly 30 yr before perihelion. The superfragments acquired separation velocities of similar to8 m s(-1) in opposite directions. Using the same technique, we show next that (1) the motions of two additional sungrazers, C/1880 C1 and C/1887 B1, are matched extremely well if these objects shared a common parent with C/1843 D1, and (2) C/1963 R1 (Pereyra), the second brightest subgroup I member on record, is more closely related to subgroup II objects (such as C/1882 R1 and C/1965 S1) than to C/1843 D1. This finding raises serious doubts about the major role of the subgroups in the system's orbital history and offers an incentive for considering an alternative dynamical scenario. The fragmentation models for C/1963 R1 and two additional bright sungrazers, C/1945 X1 and C/1970 K1, suggest that (1) these comets may have been the most massive pieces of the fragment populations formed from their respective disintegrating parents, and (2) the course of evolution of the Kreutz system at the upper end of the mass spectrum may be better ascertained from the distribution of the sungrazers' arrival times than from the sources of subgroups. If so, the fragment hierarchy should be determined primarily by the cascading nature of the fragmentation process, which was recently shown by Sekanina to control the evolution of minor fragments as well. The sungrazer system's estimated age is in any case very short, less than 1700 yr.

sungrazing comets↗
DOE OSTI2023

Learning to concentrate: multi-tracer forecasts on local primordial non-Gaussianity with machine-learned bias

Local primordial non-Gaussianity (LPNG) is predicted by many non-minimal models of inflation, and creates a scale-dependent contribution to the power spectrum of large-scale structure (LSS) tracers, whose amplitude is characterized by b Φ . Knowledge of b Φ for the observed tracer population is therefore crucial for learning about inflation from LSS. Recently, it has been shown that the relationship between linear bias b 1 and b Φ for simulated halos exhibits significant secondary dependence on halo concentration. We leverage this fact to forecast multi-tracer constraints on ${f}^{loc}_{NL}$. We train a machine learning model on observable properties of simulated IllustrisTNG galaxies to predict b Φ for samples constructed to approximate DESI emission line galaxies (ELGs) and luminous red galaxies (LRGs). We find σ(${f}^{loc}_{NL}$) = 2.3, and σ(${f}^{loc}_{NL}$) = 3.7, respectively. These forecasted errors are roughly factors of 3, and 35% improvements over the single-tracer case for each sample, respectively. When considering both ELGs and LRGs in their overlap region, we forecast σ(${f}^{loc}_{NL}$) = 1.5 is attainable with our learned model, more than a factor of 3 improvement over the single-tracer case, while the ideal split by b Φ could reach σ(${f}^{loc}_{NL}$) < 1. In conclusion, we also perform multi-tracer forecasts for upcoming spectroscopic surveys targeting LPNG (MegaMapper, SPHEREx) and show that splitting tracer samples by b Φ can lead to an order-of-magnitude reduction in projected σ(${f}^{loc}_{NL}$) for these surveys.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Observing pre-edge K -shell resonances in Kr, Xe, and XeF 2

The 1s→np Rydberg transitions below the 1s ionization thresholds of Kr and Xe are obscured in x-ray absorption spectra due to core-hole lifetime broadening. However, the np spectator electrons associated with those resonances can affect the core-hole decay spectra. We report on ion charge-state distributions of Kr and Xe measured in coincidence with KL 2,3 (K α1,2 ), KM 2,3 (Kβ 1,3 ), and KN 2,3 (Kβ 2 ) x-ray fluorescence as the incident x-ray energy is scanned through pre-edge resonances and ionization thresholds. The coincidence measurements select vacancy cascades that begin with a radiative transition that transfers 1s holes to the 2p, 3p, and 4p shells followed by emission of Auger electrons. We observe shifts of ion yields from higher to lower charge states that we attribute to np spectator electrons. For the special case of Kr 1+ that is produced in coincidence with Kβ 2 x rays, the ion yield decreases in the pre-edge region. This is attributed to production of neutral, metastable Kr 4p –1 np states that reduce the Kr 1+ yield. Model fits to the x-ray absorption spectra are presented to show the lifetime broadened pre-edge resonances and ionization thresholds. High-level relativistic coupled-cluster calculations that treat relativistic, electron correlation, and wave function relaxation effects on the same footing obtain agreement with the experimental 1s ionization energies of Kr and Xe to <2 eV. The Xe K-edge x-ray absorption spectrum and ion charge-state distributions of XeF2 were also recorded. Excitation of the 7σ u lowest unoccupied molecular orbital (LUMO) in XeF 2 is observed in the pre-edge region. Our ab initio calculations find that the 6p z Rydberg state is strongly perturbed by the presence of the 7σu LUMO. A fit to the measured LUMO, 6p x , 6p y , 6p z Rydberg states, and ionization threshold is guided by the relativistic coupled-cluster calculations. The F ligands modify the valence electron charge distribution and result in a ~2.3 eV chemical shift of the Xe 1s ionization energy relative to atomic Xe. Xe 1s –1 core-hole decay in XeF 2 results in ionization of the F ligands and energetic fragmentation into atomic ions. Ion charge-state spectra of XeF 2 were recorded in coincidence with x-ray fluorescence for excitation on the LUMO resonance and above the Xe 1s ionization threshold. For the ion time of flight spectra recorded on the LUMO resonance, the F q+ (q = 1–4) peaks are split into two peaks along the linear polarization direction of the incident x-ray beam. This effect is attributed to spatial alignment of XeF 2 molecules by resonant x-ray absorption, and the peak splittings are used to measure the F ion fragmentation energies following Kα 1,2 , Kβ 1,3 , and Kβ 2 x-ray fluorescence. Here, we observe variations of the F ion charge state yields and fragmentation energies for the three fluorescence pathways that leave the molecule in different outer-shell hole states.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRSDate not supplied

Scalar Atomic Defect-Based Solid-State Self-calibrating Magnetometer (3SM) for Space Plasma Analysis

The Earth’s magnetosphere is a system of multiple, co-located particle populations interacting via plasma waves. Things to understand are driving processes, radiation belt and ring current issues, auroral physics, internal plasma processes, and magnetosphere-ionosphere mapping issues. These plasma-physics processes enable the Earth’s magnetosphere to evolve in response to temporal changes in the solar wind and they underlie the phenomena of space weather, which impacts spacecraft systems, astronauts, radio communications, and ground based electric-power grids. The objective of 3SM is to measure magnetic field strength and to calibrate the Vector Magnetometer (VM) device to maintain absolute accuracy during a mission. The 3SM features make the instrument preferably suited not only for the traditional role of scalar magnetometers as absolute references for the calibration of the on-board vector instruments, but also for extended operational capacities, such as higher frequency scalar measurements (of potential interest for magnetosphere studies for the low frequency part of the spectrum) or autonomous scalar / vector operations. Diamond has been the solid-state platform of choice for quantum device technologies for some time, however, it suffers from difficulties such as scalability, integration, and cost. While the diamond platform is very useful for quantum technologies, further development is needed to make it viable. The material platform of choice for NASA Glenn’s Quantum Sensing And Spin Physics (Q-SASP) is silicon carbide (SiC). This is due to the much higher industry development of the SiC material platform for high-power and high-temperature electronics. It leverages both the decades-long SiC development expertise and infrastructure at NASA Glenn and its growing capabilities in quantum metrology. To make SiC devices usable for quantum technologies such as quantum sources, a much deeper understanding of defects is needed. Q-SASP is developing quantum metrology capabilities to evaluate the energy structure, defect formation energy, band structure augmentation, generation/recombination rates, and limits of dipole-dipole coupling in non-metal implanted SiC devices. This can be achieved by analysis of zero-field splitting, low-field resonance, and singlet-triplet mixing through various forms of Electrically Detectable Magnetic Resonance (EDMR) and Near-Zero Field Magnetic Resonance (NZFMR) spectroscopy. This work will discuss recent system developments, device developments, computational modeling, and spectroscopy results and analysis of defects created by non-metal implantations in SiC devices. The defect formation energies of V Si ,V C , V C V Si , N C V Si , N Si , N C in 4H-SiC are previously reported values in other research [2]-[3]. The defect formation energies of PSi and PC were calculated in GPAW [fig 1A]. The basic underlying mechanism of the zero-field phenomenon is the mixing of singlet and triplet states [4]-[5]. In most spin-dependent transport, two electron spins are involved, and thus one must consider each of their interactions with the field. We investigated the electronic and magnetic properties of 4H-SiC and 6H-SiC. The defect formation energy helps us determine what types of defects we are observing in the SiC EDMR experiment. They have very low formation energy (it is negative). The phosphorus substitution in 4H-SiC is a very stable defect. The band diagrams provide us with vital information about how the electronic properties of SiC (such as band gap) change as we add non-metal defects. The zero-field splitting parameters allow us to study the inflection point in the NZFMR [fig 1B]. We clearly observed zero-field splitting. We also noted that the zero-field splitting remained constant with changing bias. We aspect it zero-field splitting to remain constant while the hyperfine and exchange interaction perturbations shift under the influence of an external magnetic field. This is the essence of quantum magnetometry and self-calibration.

space plasma↗
DOE OSTI2016

The Water Ingress Effects on the Reactivity Change of the Conceptual Designed Reactor at NIST

The conceptual research reactor design with a split core for a replacement reactor project at the NIST (National Institute of Standards and Technology) Center for Neutron Research is underway. The reactor core is cooled and moderated by light water and reflected by heavy water in a reflector tank. The reactor core is immersed in light water, which is isolated from heavy water with a slightly pressurized boundary box made of zirconium alloy. The heavy water is contained in a large size cylindrical tank which also provides ample space to accommodate neutron beam tubes, cold sources and other irradiation equipment. The reflector tank is placed in the center of a large light water pool, which provides thermal and biological shielding to the reactor. Light water and heavy water have distinct physical properties in regard to neutron moderation. Light water is generally known to have greater moderating power and absorption cross-sections, while heavy water has a higher moderating ratio. Due to these differences in properties, the accidental mixing of light water and heavy water in either direction will inevitably affect the reactivity of the reactor. Moreover, since the neutron flux spectrum at different locations of the reactor will have significantly different characteristics (for example, the spectrum at the heavy tank should be much softer than that at the core center region), the effect of reactivity changes becomes complicated and will depend on the water mixing locations. From the reactor safety analysis perspective, the water ingress reactivity change is one of the required design base reactivity accidents that must be evaluated in the final safety analysis report. Given these concerns, neutronics calculations have been performed to determine the effect and trend of the reactivity changes due to water ingress in different scenarios by purposely mixing the waters at three representative places in the reactor: the reflector area, the center coolant area and the peripheral coolant area. These three places were selected for the study because of their uniqueness in the flux spectrum (as shown in the results section). Simple static neutronics calculations were performed using MCNP6 to examine the reactivity effects due to water ingress. It should be noted that all calculations performed in this study assume homogeneous water mixing in the area of interest; therefore, the local effect of the mixing situation would possibly be missed by this study. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

Challenges and Solutions for Leave-One-Out Biosensor Design in the Context of a Rugged Fitness Landscape

The leave-one-out (LOO) green fluorescent protein (GFP) approach to biosensor design combines computational protein design with split protein reconstitution. LOO-GFPs reversibly fold and gain fluorescence upon encountering the target peptide, which can be redefined by computational design of the LOO site. Such an approach can be used to create reusable biosensors for the early detection of emerging biological threats. Enlightening biophysical inferences for nine LOO-GFP biosensor libraries are presented, with target sequences from dengue, influenza, or HIV, replacing beta strands 7, 8, or 11. An initially low hit rate was traced to components of the energy function, manifesting in the over-rewarding of over-tight side chain packing. Also, screening by colony picking required a low library complexity, but designing a biosensor against a peptide of at least 12 residues requires a high-complexity library. This double-bind was solved using a “piecemeal” iterative design strategy. Also, designed LOO-GFPs fluoresced in the unbound state due to unwanted dimerization, but this was solved by fusing a fully functional prototype LOO-GFP to a fiber-forming protein, Drosophila ultrabithorax, creating a biosensor fiber. One influenza hemagglutinin biosensor is characterized here in detail, showing a shifted excitation/emission spectrum, a micromolar affinity for the target peptide, and an unexpected photo-switching ability.

Chemistry↗
DOE OSTI2026

Advances in Colloidal InP-Based Quantum Dots for Photocatalytic Hydrogen Evolution

Photocatalytic materials for hydrogen generation are typically categorized into UV-absorbing metal oxides and visible-range semiconductors such as chalcogenides or perovskites, which often incorporate toxic elements. To address environmental concerns of the latter group, indium phosphide (InP)-based quantum dots (QDs) have recently emerged as a less toxic alternative. These nanocrystals (NCs) benefit from a broadband and tunable absorption spectrum, which is well matched for solar photochemistry, and offer suitable electronic characteristics to drive photoinduced charge separation. This perspective provides a comprehensive summary of the recent advancements in developing InP-based NCs with a focus on photocatalytic hydrogen production. We discuss synthetic strategies that enhance the catalytic activity of these materials and highlight key challenges that must be addressed to enhance their performance. Finally, we explore future research directions aimed at improving photocatalytic efficiency and integrating InP-based QDs into practical solar-to-fuel conversion systems.

Hydrogen↗
DOE OSTI2014

Loopy constraints on leptophilic dark matter and internal bremsstrahlung

A sharp and spatially extended peak in an astrophysical gamma ray spectrum would provide very strong evidence for the existence of dark matter (DM), given that there are no known astrophysical processes that could mimic such a signal. From the particle physics perspective, perhaps the simplest explanation for a gamma ray peak is internal bremsstrahlung in DM annihilation through a charged t-channel mediator η close in mass to the DM particle χ. Since DM annihilation to quarks is already tightly constrained in this scenario, we focus here on the leptophilic case. We compute the electromagnetic anapole and dipole moments that DM acquires at 1-loop, and we find an interesting enhancement of these moments if the DM particle and the mediator are close in mass. We constrain the DM anapole and dipole moments using direct detection data, and then translate these limits into bounds on the DM annihilation cross section. Our bounds are highly competitive with those from astrophysical gamma ray searches. In the second part of the paper, we derive complementary constraints on internal bremsstrahlung in DM annihilation using LEP mono-photon data, measurements of the anomalous magnetic moments of the electron and the muon, and searches for lepton flavor violation. We also comment on the impact of the internal bremsstrahlung scenario on the hyperfine splitting of true muonium.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗