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DOE OSTI2021

Statistical Hauser-Feshbach model calculation for (α, n) reaction cross section and discrete level population

We calculate the α-particle induced reactions on 17,18 O, 19 F, and 23 Na, in the energy range 0 ≤ E α ≤ 10 MeV, with a particular attention to the branching ratios of populated discrete levels in the (α,n) channels. Since there are too many open channels to employ the R-matrix theory, we apply the statistical Hauser-Feshbach model to calculate these reaction cross sections and branching ratios. The branching ratio is defined as b n = $\frac{σ_n}{Σ_iσ_i + σ_c}$ , where σ n is the n-th level production cross section after the neutron emission, and σ c is the production of the continuum state. In the cases of our target nuclei and the energy range of interest, the residual nuclei of the neutron emission channel are always in their discrete states, so that σ c can be negligible.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

SymbolNet: neural symbolic regression with adaptive dynamic pruning for compression

Abstract Compact symbolic expressions have been shown to be more efficient than neural network (NN) models in terms of resource consumption and inference speed when implemented on custom hardware such as field-programmable gate arrays (FPGAs), while maintaining comparable accuracy (Tsoi et al 2024 EPJ Web Conf. 295 09036). These capabilities are highly valuable in environments with stringent computational resource constraints, such as high-energy physics experiments at the CERN Large Hadron Collider. However, finding compact expressions for high-dimensional datasets remains challenging due to the inherent limitations of genetic programming (GP), the search algorithm of most symbolic regression (SR) methods. Contrary to GP, the NN approach to SR offers scalability to high-dimensional inputs and leverages gradient methods for faster equation searching. Common ways of constraining expression complexity often involve multistage pruning with fine-tuning, which can result in significant performance loss. In this work, we propose S y m b o l N e t , a NN approach to SR specifically designed as a model compression technique, aimed at enabling low-latency inference for high-dimensional inputs on custom hardware such as FPGAs. This framework allows dynamic pruning of model weights, input features, and mathematical operators in a single training process, where both training loss and expression complexity are optimized simultaneously. We introduce a sparsity regularization term for each pruning type, which can adaptively adjust its strength, leading to convergence at a target sparsity ratio. Unlike most existing SR methods that struggle with datasets containing more than O ( 10 ) inputs, we demonstrate the effectiveness of our model on the LHC jet tagging task (16 inputs), MNIST (784 inputs), and SVHN (3072 inputs).

Tsoi, Ho Fung (ORCID:0000000225502184)↗

DOE OSTI2026

Theoretical and kinetic modeling study of hydrazine oxidation

The present work constitutes the first theoretical and kinetic modeling study of hydrazine oxidation, which may be important for burnout in ammonia-fueled combustion. The kinetics of the oxidation of N 2 H 4 , N 2 H 3 and tHNNH by molecular oxygen were investigated via a quantum chemistry/canonical transition state theory approach. Geometries and anharmonic frequencies were obtained with density functional theory, and energies from coupled cluster calculations (CCSD(T)) extrapolated to the infinite basis set limit, with corrections for core-valence electron correlation, scalar relativistic effects, and higher level correlation up to lambda coupled cluster, CCSDT(Q) Λ . The key reactions occurred on the N 2 H 4 O 2 potential energy surface, where the results indicated a fast reaction of N 2 H 3 with HO 2 via singlet adducts to yield tHNNH + H 2 O 2 and HNN(H)O + H 2 O, while reaction on the triplet surface proceeds via a bound complex followed by a tight, submerged barrier to yield N 2 H 4 + O 2 . The results were incorporated in a detailed reaction mechanism, which was used to interpret the shock tube results from Michel and Wagner (1965) on the effect of O 2 on hydrazine conversion at 1100–1400 K. The kinetic model captured qualitatively the observed behavior, but underestimated the reaction rate under oxidizing conditions. The hydrazine pyrolysis chemistry dominated conversion at reducing conditions and/or high temperature. At oxidizing conditions and intermediate temperatures (≲ 1400 K), reactions of N 2 -amines with HO 2 and O 2 were important for the oxidation rate.

Ab initio calculations↗

DOE OSTI2023

First observation of 28 O

Subjecting a physical system to extreme conditions is one of the means often used to obtain a better understanding and deeper insight into its organization and structure. In the case of the atomic nucleus, one such approach is to investigate isotopes that have very different neutron-to-proton ($N/Z$) ratios than in stable nuclei. Light, neutron-rich isotopes exhibit the most asymmetric $N/Z$ ratios and those lying beyond the limits of binding, which undergo spontaneous neutron emission and exist only as very short-lived resonances (about 10 -21 s), provide the most stringent tests of modern nuclear-structure theories. Here we report on the first observation of 28 O and 27 O through their decay into 24 O and four and three neutrons, respectively. The 28 O nucleus is of particular interest as, with the $Z$ = 8 and $N$ = 20 magic numbers, it is expected in the standard shell-model picture of nuclear structure to be one of a relatively small number of so-called ‘doubly magic’ nuclei. Furthermore, both 27 O and 28 O were found to exist as narrow, low-lying resonances and their decay energies are compared here to the results of sophisticated theoretical modelling, including a large-scale shell-model calculation and a newly developed statistical approach. In both cases, the underlying nuclear interactions were derived from effective field theories of quantum chromodynamics. Finally, it is shown that the cross-section for the production of 28 O from a 29 F beam is consistent with it not exhibiting a closed $N$ = 20 shell structure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Two loop renormalization of scalar theories using a geometric approach

We derive a general formula for two-loop counterterms in Effective Field Theories (EFTs) using a geometric approach. This formula allows the two-loop results of our previous paper to be applied to a wide range of theories. The two-loop results hold for loop graphs in EFTs where the interaction vertices contain operators of arbitrarily high dimension, but at most two derivatives. We also extend our previous one-loop result to include operators with an arbitrary number of derivatives, as long as there is at most one derivative acting on each field. The final result for the two-loop counterterms is written in terms of geometric quantities such as the Riemann curvature tensor of the scalar manifold and its covariant derivatives. As applications of our results, we give the two-loop counterterms and renormalization group equations for the O(n) EFT to dimension six, the scalar sector of the Standard Model Effective Field Theory (SMEFT) to dimension six, and chiral perturbation theory to order p 6 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Integrated Modeling of U.S. Agricultural Soil Emissions of Reactive Nitrogen and Associated Impacts on Air Pollution, Health, and Climate

Agricultural soils are leading sources of reactive nitrogen (Nr) species including nitrogen oxides (NO x ), ammonia (NH 3 ), and nitrous oxide (N 2 O). Here, the propensity of NO x and NH 3 to generate ozone and fine particulate matter (PM) and associated impacts on health are highly variable, whereas the climate impacts of long-lived N 2 O are independent of emission timing and location. However, these impacts have rarely been compared on a spatially-resolved, monetized basis. In this study, we update the nitrogen scheme in an agroecosystem model to simulate the agricultural emissions of Nr from across the United States. We then apply a reduced-form air pollution health effects model to assess air quality impacts from NO x and NH 3 and a social cost of N 2 O to assess the climate impacts. Assuming an $\$$8.2 million Value of a Statistical Life (VSL) and a $\$$13,100/ton social cost of N 2 O, the air quality impacts are a factor of ~7 to 15 times as large as the climate impacts in heavily populated coastal regions, whereas the ratios are closer to 2.5 in sparsely populated regions. Our results show that air pollution, health, and climate should be considered jointly in future assessments of how farming practices affect Nr emissions.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Realizing Wide-Gamut Human-Centric Display Lighting with K 3 AlP 3 O 9 N:Eu 2+

Abstract Computers, televisions, and smartphones are revolutionized by the invention of InGaN blue light-emitting diode (LED) backlighting. Yet, continual exposure to the intense blue LED emission from these modern displays can cause insomnia and mood disorders. Developing “human-centric” backlighting that uses a violet-emitting LED chip and a trichromatic phosphor mixture to generate color images is one approach that addresses this problem. The challenge is finding a blue-emitting phosphor that possesses a sufficiently small Stokes’ shift to efficiently down-convert violet LED light and produce a narrow blue emission. This work reports a new oxynitride phosphor that meets this demand. K 3 AlP 3 O 9 N:Eu 2+ exhibits an unexpectedly narrow (45 nm, 2206 cm -1 ), thermally robust, and efficient blue photoluminescence upon violet excitation. Computational modeling and temperature-dependent optical property measurements reveal that the narrow emission arises from a rare combination of preferential excitation and site-selective quenching. The resulting chromaticity coordinates of K 3 AlP 3 O 9 N:Eu 2+ lie closer to the vertex of the Rec. 2020 than a blue LED chip and provides access to ≈10% more colors than a commercial tablet when combined with commercial red- and green-emitting phosphors. Alongside the wide gamut, tuning the emission from the violet LED and phosphor blend can reduce blue light emissions to produce next-generation, human-centric displays.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Hybrid Carbon Dioxide Reduction Photocatalysts Consisting of Macrocyclic Cobalt(III) Complexes Deposited on Semiconductor Surfaces

Hybrid photocatalysts can be prepared by coupling metal ligand complexes with light-harvesting semiconductors. It is often challenging and time consuming to derivatize ligands with anchoring groups to effectively attach onto surfaces. In this study, we synthesized hybrid carbon dioxide reduction photocatalysts by directly depositing two macrocyclic Co(III) complexes on three different semiconductor surfaces (TiO 2 , N-Ta 2 O 5 and C 3 N 4 ). The resulting hybrid photocatalysts were characterized with various techniques and tested in CO 2 reduction reactions under different light conditions. Excellent visible-light CO 2 -reduction activity was obtained using C 3 N 4 as the light-harvesting semiconductor. Furthermore, density functional theory calculations were conducted to help understand interactions between the cobalt complexes with a model TiO 2 surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Vibrational spectroscopy of shock compressed condensed phase nitrous oxide: Frequency shifts in the ν 1 mode

Over many years, we have published vibrational spectra of molecular materials at extreme pressure and temperature obtained using shock compression and coherent Raman spectroscopy methods. For diatomic molecules, we were able to extract vibrational temperatures from the intensities of spectrally resolved vibrational hot bands. Larger molecules in the condensed phase suffer band broadening effects that obscure the vibrational hot bands as the anharmonicities are typically smaller than the widths of the bands. This inability to resolve the hot bands inhibits the extraction of vibrational temperature and the measurement of the vibrational frequency of the fundamental. Here, we use a hot band model based on gas-phase anharmonic coupling coefficients to fit coherent anti-Stokes Raman spectra of the ν 1 vibrational mode of shock compressed condensed phase N 2 O with shock pressures and temperatures estimated from literature equations of state and compare to fits from a model using a single Gaussian peak. We report the resulting vibrational frequency shifts with shock pressure.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Bioenergy sorghum maintains photosynthetic capacity in elevated ozone concentrations

Abstract Elevated tropospheric ozone concentration (O 3 ) significantly reduces photosynthesis and productivity in several C 4 crops including maize, switchgrass and sugarcane. However, it is unknown how O 3 affects plant growth, development and productivity in sorghum ( Sorghum bicolor L.), an emerging C 4 bioenergy crop. Here, we investigated the effects of elevated O 3 on photosynthesis, biomass and nutrient composition of a number of sorghum genotypes over two seasons in the field using free‐air concentration enrichment (FACE), and in growth chambers. We also tested if elevated O 3 altered the relationship between stomatal conductance and environmental conditions using two common stomatal conductance models. Sorghum genotypes showed significant variability in plant functional traits, including photosynthetic capacity, leaf N content and specific leaf area, but responded similarly to O 3 . At the FACE experiment, elevated O 3 did not alter net CO 2 assimilation ( A ), stomatal conductance ( g s ), stomatal sensitivity to the environment, chlorophyll fluorescence and plant biomass, but led to reductions in the maximum carboxylation capacity of phosphoenolpyruvate and increased stomatal limitation to A in both years. These findings suggest that bioenergy sorghum is tolerant to O 3 and could be used to enhance biomass productivity in O 3 polluted regions.

09 BIOMASS FUELS↗

DOE OSTI2021

Precipitation and nitrogen application stimulate soil nitrous oxide emission

Precipitation and nitrogen (N) fertilization are the two most important drivers for soil nitrous oxide (N 2 O) emission. However, the effects of changes in N fertilization and precipitation patterns (i.e., precipitation intensity and frequency) on N 2 O emissions in agricultural fields are still unclear. In this study, we simulated soil N 2 O emission under different precipitation patterns (6 precipitation intensities, and 12 precipitation frequencies by either merging or splitting precipitation events) and N fertilization rates (low, typical, and high N fertilization) in a cornfield using the DeNitrification-DeComposition model. The model was parameterized and validated using meteorological data and N experimental measurements in Nashville, Tennessee, USA. Results showed that soil water filled pore space (WFPS) and simulated soil N 2 O emission increased as precipitation intensity increased. Less frequent but high intensity precipitation treatments reduced the soil WFPS by 25.2% and stimulated soil N 2 O emission by 45.3%, while more frequent but low intensity precipitation treatments increased soil WFPS by 9.0% and reduced soil N 2 O emission by 23.9%. Compared to typical N fertilization, the sensitivity of soil N 2 O emission to precipitation was higher under high N than low N fertilization treatments, and the response ratios were 50.0% and 40.1%, respectively. There was significant interactive effect of precipitation intensity and N fertilization on soil N 2 O emission. Furthermore, these findings improved our understanding of precipitation and N impacts on soil N 2 O emissions and provided useful knowledge for irrigation and N fertilizer management in agriculture to mitigate greenhouse gas emissions.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

A Thioether-Ligated Cupric Superoxide Model with Hydrogen Atom Abstraction Reactivity

The central role of cupric superoxide intermediates proposed in hormone and neurotransmitter biosynthesis by noncoupled binuclear copper monooxygenases like dopamine-β-monooxygenase has drawn significant attention to the unusual methionine ligation of the Cu M (“Cu B ”) active site characteristic of this class of enzymes. The copper–sulfur interaction has proven critical for turnover, raising still-unresolved questions concerning Nature’s selection of an oxidizable Met residue to facilitate C–H oxygenation. We describe herein a model for Cu M , [( TMG N 3 S)Cu I ] + ([1] + ), and its O 2 -bound analog [( TMG N 3 S)Cu II (O 2 •– )] + ([1·O 2 ] + ). The latter is the first reported cupric superoxide with an experimentally proven Cu–S bond which also possesses demonstrated hydrogen atom abstraction (HAA) reactivity. Introduction of O2 to a precooled solution of the cuprous precursor [1]B(C 6 F 5 ) 4 (-135 °C, 2-methyltetrahydrofuran (2-MeTHF)) reversibly forms [1·O 2 ]B(C 6 F 5 ) 4 (UV/vis spectroscopy: λ max 442, 642, 742 nm). Resonance Raman studies (413 nm) using 16 O 2 [ 18 O 2 ] corroborated the identity of [1·O 2 ] + by revealing Cu–O (446 [425] cm –1 ) and O–O (1105 [1042] cm –1 ) stretches, and extended X-ray absorption fine structure (EXAFS) spectroscopy showed a Cu–S interatomic distance of 2.55 Å. HAA reactivity between [1·O 2 ] + and TEMPO–H proceeds rapidly (1.28 × 10 –1 M –1 s –1 , -135 °C, 2-MeTHF) with a primary kinetic isotope effect of kH/kD = 5.4. Comparisons of the O 2 -binding behavior and redox activity of [1] + vs [2] + , the latter a close analog of [1]+ but with all N atom ligation (i.e., N 3 S vs N 4 ), are presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Perturbative readout-error mitigation for near-term quantum computers

Readout errors on near-term quantum computers can introduce significant error to the empirical probability distribution sampled from the output of a quantum circuit. These errors can be mitigated by classical postprocessing given the access of an experimental response matrix that describes the error associated with the measurement of each computational basis state. However, the resources required to characterize a complete response matrix and to compute the corrected probability distribution scale exponentially with the number of qubits, n . In this work, we modify standard matrix inversion techniques using perturbative approximations with significantly reduced complexity and bounded error when the likelihood of high-order bit-flip events is strongly suppressed. Given a characteristic error rate q , we discuss a method to recover the probability of the all-zeros bit string p 0 by sampling only a small subspace of the response matrix before inverting readout error, resulting in a relative speedup of poly [ 2 n / ( n w ) ] , which we motivate using a simplified error model for which the approximation incurs only O ( q w ) error for some integer w . We then provide a generalized technique to efficiently recover full output distributions with O ( q w ) error in the perturbative limit. These approximate techniques for readout-error correction may greatly accelerate near-term quantum computing applications.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Theoretical investigation of superconductivity in trilayer square-planar nickelates

The discovery of superconductivity in Sr-doped NdNiO 2 is a crucial breakthrough in the long pursuit for nickel oxide materials with electronic and magnetic properties similar to those of the cuprates. NdNiO 2 is the infinite-layer member of a family of square-planar nickelates with general chemical formula R n +1 Ni n O 2 n +2 (R = La, Pr, Nd, n = 2, 3,...∞). In this Rapid Communication, we investigate superconductivity in the trilayer member of this series (R4Ni 3 O 8 ) using a combination of first-principles and $\textit{t–J}$ model calculations. R 4 Ni 3 O 8 compounds resemble cuprates more than RNiO 2 materials in that only Ni-d n 2 – y 2 bands cross the Fermi level, they exhibit a largely reduced charge transfer energy, and as a consequence superexchange interactions are significantly enhanced. In this work, we find that the superconducting instability in doped R 4 Ni 3 O 8 compounds is considerably stronger with a maximum gap about four times larger than that in Sr 0.2 Nd 0.8 NiO 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Soil-related developments of the Biome-BGCMuSo v6.2 terrestrial ecosystem model

Terrestrial biogeochemical models are essential tools to quantify climate–carbon cycle feedback and plant–soil relations from local to global scale. In this study, a theoretical basis is provided for the latest version of the Biome-BGCMuSo biogeochemical model (version 6.2). Biome-BGCMuSo is a branch of the original Biome-BGC model with a large number of developments and structural changes. Earlier model versions performed poorly in terms of soil water content (SWC) dynamics in different environments. Moreover, lack of detailed nitrogen cycle representation was a major limitation of the model. Since problems associated with these internal drivers might influence the final results and parameter estimation, additional structural improvements were necessary. In this paper the improved soil hydrology as well as the soil carbon and nitrogen cycle calculation methods are described in detail. Capabilities of the Biome-BGCMuSo v6.2 model are demonstrated via case studies focusing on soil hydrology, soil nitrogen cycle, and soil organic carbon content estimation. Soil-hydrology-related results are compared to observation data from an experimental lysimeter station. The results indicate improved performance for Biome-BGCMuSo v6.2 compared to v4.0 (explained variance increased from 0.121 to 0.8 for SWC and from 0.084 to 0.46 for soil evaporation; bias changed from -0.047 to -0.007 m 3 m -3 for SWC and from -0.68 to -0.2 mm d -1 for soil evaporation). Simulations related to nitrogen balance and soil CO 2 efflux were evaluated based on observations made in a long-term field experiment under crop rotation. The results indicated that the model is able to provide realistic nitrate content estimation for the topsoil. Soil nitrous oxide (N 2 O) efflux and soil respiration simulations were also realistic, with overall correspondence with the observations (for the N 2 O efflux simulation bias was between -0.13 and -0.1 mgNm -2 d -1 , and normalized root mean squared error (NRMSE) was 32.4 %–37.6 %; for CO 2 efflux simulations bias was 0.04–0.17 gCm -2 d -1 , while NRMSE was 34.1 %–40.1 %). Sensitivity analysis and optimization of the decomposition scheme are presented to support practical application of the model. The improved version of Biome-BGCMuSo has the ability to provide more realistic soil hydrology representation as well as nitrification and denitrification process estimation, which represents a major milestone.

58 GEOSCIENCES↗

DOE OSTI2022

Hybrid quantum-classical approach for coupled-cluster Green's function theory

The three key elements of a quantum simulation are state preparation, time evolution, and measurement. While the complexity scaling of time evolution and measurements are well known, many state preparation methods are strongly system-dependent and require prior knowledge of the system's eigenvalue spectrum. Here, we report on a quantum-classical implementation of the coupled-cluster Green's function (CCGF) method, which replaces explicit ground state preparation with the task of applying unitary operators to a simple product state. While our approach is broadly applicable to many models, we demonstrate it here for the Anderson impurity model (AIM). The method requires a number of T gates that grows as O ( N 5 ) per time step to calculate the impurity Green's function in the time domain, where N is the total number of energy levels in the AIM. Since the number of T gates is analogous to the computational time complexity of a classical simulation, we achieve an order of magnitude improvement over a classical CCGF calculation of the same order, which requires O ( N 6 ) computational resources per time step.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

FEFF analysis of americium oxides

The Am N 4,5 (4d 3/2 and 4d 5/2 ) and Am O 4,5 (5d 3/2 and 5d 5/2 ) x-ray absorption spectroscopy (XAS) of americium sesquioxide (Am 2 O 3 ) and americium dioxide (AmO 2 ) has been evaluated with FEFF, a Green's function–based, multiple scattering code. Taking guidance from the intermediate coupling model (ICM), applicable to local and nonmagnetized samples, it is possible to completely reconstruct the experimental results for the N 4,5 spectra, including the observed differences between the Am 2 O 3 and the AmO 2 cases. Although complicated by a more asymmetric line shape and difficult background variations, the FEFF analysis confirms the absence of core hole angular momentum coupling in Am O 4,5 spectroscopy.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Probing the Effects of NO x and SO x Impurities on Oxy-Fuel Combustion in Supercritical CO 2 : Shock Tube Experiments and Chemical Kinetic Modeling

The direct-fired supercritical carbon dioxide cycles are one of the most promising power generation methods in terms of their efficiency and environmental friendliness. Two important challenges in implementing these cycles are the high pressure (300 bar) and high CO 2 dilution (>80%) in the combustor. The design and development of supercritical oxy-combustors for natural gas require accurate reaction kinetic models to predict the combustion outcomes. The presence of a small amount of impurities in natural gas and other feed streams to oxy-combustors makes these predictions even more complex. During oxy-combustion, trace amounts of nitrogen present in the oxidizer is converted to NO x and gets into the combustion chamber along with the recirculated CO 2 . Similarly, natural gas can contain a trace amount of ammonia and sulfurous impurities that get converted to NO x and SO x and get back into the combustion chamber with recirculated CO 2 . In this work, a reaction model is developed for predicting the effect of impurities such as NO x and SO x on supercritical methane combustion. The base mechanism used in this work is GRI Mech 3.0. H 2 S combustion chemistry is obtained from Bongartz et al. while NOx chemistry is from Konnov. The reaction model is then optimized for a pressure range of 30–300 bar using high-pressure shock tube data from the literature. It is then validated with data obtained from the literature for methane combustion, H 2 S oxidation, and NO x effects on ignition delay. The effect of impurities on CH 4 combustion up to 16 atm is validated using NO x -doped methane studies obtained from the literature. In order to validate the model for high-pressure conditions, experiments are conducted at the UCF shock tube facility using natural gas identical mixtures with N 2 O as an impurity at ~100 bar. Current results show that there is a significant change in ignition delay with the presence of impurities. A comparison is made with experimental data using the developed model and predictions are found to be in good agreement. The model developed was used to study the effect of impurities on CO formation from sCO 2 combustors. It was found that NO x helps in reducing CO formation while the presence of H 2 S results in the formation of more CO. The reaction mechanism developed herein can also be used as a base mechanism to develop reduced mechanisms for use in CFD simulations.

Energy & Fuels↗