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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

The physics of gain relevant to inertial fusion energy target designs

In inertial confinement fusion, pellets of deuterium tritium fuel are compressed and heated to the conditions where they undergo fusion and release energy. The target gain (ratio of energy released from the fusion reactions to the energy in the drive source) is a key parameter in determining the power flow and economics of an inertial fusion energy (IFE) power plant. In this study, the physics of gain is explored for laser-direct-drive targets with driver energy at the megajoule scale. This analysis is performed with the assumption of next-generation laser technologies that are expected to increase convergent drive pressures to over 200 Mbar. This is possible with the addition of bandwidth to the laser spectrum and by employing focal-spot zooming. Simple physics arguments are used to derive scaling laws that describe target gain as a function of laser energy, adiabat, ablation pressure, and implosion velocity. Scaling laws are found for the unablated mass, ablation pressure, areal density, implosion velocity, and in-flight aspect ratio. Furthermore, those scaling laws are then used to explore the design space for IFE targets.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Circumventing thermodynamic limitations in converting carbon dioxide into carbon nanotubes via tandem catalysis

Carbon nanotubes (CNTs) are important materials for electronics and structural composites, but their production still relies on hydrocarbon-based chemical vapor deposition, an energy-intensive and fossil-dependent process, limited by rapid catalyst deactivation. Using CO2 as a carbon feedstock offers a sustainable route for CNT synthesis, yet direct CO2 conversion to CNTs is thermodynamically unfavorable and existing CO2-to-carbon pathways mainly yield amorphous or weakly graphitized solids. Here, we demonstrate a tandem electrochemical–thermochemical (EC-TC) strategy that overcomes these limitations. CO2 is first electrochemically reduced to a tunable mixture of C2H4 and CO, which is directly fed into a thermochemical reactor and converted into CNTs with controllable morphology and high CNT-to-metal mass ratios (~200) over NiFe catalysts at 750 °C. In situ synchrotron-based characterization and density functional theory calculations reveal that CO dissociation and C2H4 decomposition on NiFe alloys cooperatively promote CNT nucleation and sustained growth. This EC-TC strategy establishes a modular route for converting CO2 into value-added carbon nanomaterials.

03 NATURAL GAS↗
DOE OSTI2025

Toward the first gluon parton distribution from the LaMET

Abstract We present progress towards the first unpolarized gluon quasi-parton distribution function (PDF) from lattice quantum chromodynamics using high-statistics measurements for hadrons at two valence pion masses M π ≈ 310 and 690 MeV computed on an a ≈ 0.12 fm ensemble with 2 + 1 + 1-flavors of highly improved staggered quark generated by the MILC collaboration. In this study, we consider two gluon operators for which the hybrid-ratio renormalization matching kernels have been recently derived and a third operator that has been used in prior pseudo-PDF studies of the gluon PDFs. We compare the matrix elements for each operator for both the nucleon and pion, at both pion masses, and using two gauge-smearing techniques. Focusing on the more phenomenologically studied nucleon gluon PDF, we compare the ratio and hybrid-ratio renormalized matrix elements at both pion masses and both smearings to those reconstructed from the nucleon gluon PDF from the CT18 global analysis. We identify the best choice of operator to study the gluon PDF and present the first gluon quasi-PDF under some caveats. Additionally, we explore the recent idea of Coulomb gauge fixing to improve signal at large Wilson-line displacement and find it could be a major help in improving the signal in the gluon matrix elements. This work helps identify the best operator for studying the gluon quasi-PDF, shows higher hadron boost momentum is needed to implement hybrid-ratio renormalization reliably, and suggests the need to study more diverse set of operators with their corresponding perturbative calculations for hybrid-ratio renormalization to further gluon quasi-PDF study.

Good, William (ORCID:0000000184281003)↗
DOE OSTI2023

A semi-analytic study of self-interacting dark-matter haloes with baryons

ABSTRACT We combine the isothermal Jeans model and the model of adiabatic halo contraction into a semi-analytic procedure for computing the density profile of self-interacting dark-matter (SIDM) haloes with the gravitational influence from the inhabitant galaxies. The model agrees well with cosmological SIDM simulations over the entire core-forming stage up to the onset of gravothermal core-collapse. Using this model, we show that the halo response to baryons is more diverse in SIDM than in CDM and depends sensitively on galaxy size, a desirable feature in the context of the structural diversity of bright dwarfs. The fast speed of the method facilitates analyses that would be challenging for numerical simulations – notably, we quantify the SIDM halo response as functions of the baryonic properties, on a fine mesh grid spanned by the baryon-to-total-mass ratio, Mb/Mvir, and galaxy compactness, r1/2/Rvir; we show with high statistical precision that for typical Milky-Way-like systems, the SIDM profiles are similar to their CDM counterparts; and we delineate the regime of core-collapse in the Mb/Mvir − r1/2/Rvir space, for a given cross section and concentration. Finally, we compare the isothermal Jeans model with the more sophisticated gravothermal fluid model, and show that the former yields faster core formation and agrees better with cosmological simulations. We attribute the difference to whether the target CDM halo is used as a boundary condition or as the initial condition for the gravothermal evolution, and thus comment on possible improvements of the fluid model. We have made our model publicly available at https://github.com/JiangFangzhou/SIDM.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Biasing from galaxy trough and peak profiles with the DES Y3 redMaGiC galaxies and the weak lensing mass map

We measure the correspondence between the distribution of galaxies and matter around troughs and peaks in the projected galaxy density, by comparing redMaGiC galaxies (0.15 < z < 0.65) to weak lensing mass maps from the Dark Energy Survey (DES) Y3 data release. We obtain stacked profiles, as a function of angle θ, of the galaxy density contrast δ g and the weak lensing convergence κ, in the vicinity of these identified troughs and peaks, referred to as ‘void’ and ‘cluster’ superstructures. The ratio of the profiles depend mildly on θ, indicating good consistency between the profile shapes. We model the amplitude of this ratio using a function $F(\boldsymbol{\eta }, \theta )$ that depends on cosmological parameters $\boldsymbol{\eta }$, scaled by the galaxy bias. We construct templates of $F(\boldsymbol{\eta }, \theta )$ using a suite of N-body (‘Gower Street’) simulations forward-modelled with DES Y3-like noise and systematics. We discuss and quantify the caveats of using a linear bias model to create galaxy maps from the simulation dark matter shells. We measure the galaxy bias in three lens tomographic bins (near to far): $2.32^{+0.86}_{-0.27}, 2.18^{+0.86}_{-0.23}, 1.86^{+0.82}_{-0.23}$ for voids, and $2.46^{+0.73}_{-0.27}, 3.55^{+0.96}_{-0.55}, 4.27^{+0.36}_{-1.14}$ for clusters, assuming the best-fit Planck cosmology. Similar values with ∼0.1σ shifts are obtained assuming the mean DES Y3 cosmology. The biases from troughs and peaks are broadly consistent, although a larger bias is derived for peaks, which is also larger than those measured from the DES Y3 3 × 2-point analysis. This method shows an interesting avenue for measuring field-level bias that can be applied to future lensing surveys.

cosmology: observations↗
DOE OSTI2022

Extreme matter meets extreme gravity: Ultraheavy neutron stars with phase transitions

The speed of sound of the matter within neutron stars may contain nonsmooth structure related to first- or higher-order phase transitions. Here we investigate what are the observable consequences of structure in the speed of sound, such as bumps, spikes, step functions, plateaus, and kinks. One of the main consequences is the possibility of ultraheavy neutron stars (with masses larger than 2.5 solar masses), mass twins in heavy (with masses larger than 2 solar masses) and ultraheavy neutron stars. These stars pass all observational and theoretical constraints, including those imposed by recent LIGO/Virgo gravitational-wave observations and NICER x-ray observations. Here we thoroughly investigate other consequences of this structure in the speed of sound to develop an understanding of how nonsmooth features affect astrophysical observables, such as stellar radii, tidal deformability, moment of inertia, and Love number. Our results have important implications for future gravitational wave and x-ray observations of neutron stars and their impact in nuclear astrophysics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Bridging hadronic and vacuum structure by heavy quarkonia

We discuss the central and, mostly, spin-dependent potentials in heavy quarkonia $\overline{b}$$b$,$\overline{c}$$c$, with two goals in mind. The first is phenomenological: using the splitting between the 1S and 2S pairs, as well as the 1P and 2P quartet masses, we obtain pertinent matrix elements of all these potentials. The second is theoretical: using standard wave functions, we compute these matrix elements, quantifying the perturbative, nonperturbative and “string” contributions. The model for nonperturbative effects is a “dense instanton liquid model,” in which the QCD vacuum is made mostly of (strongly color correlated) instanton-anti-instanton pairs or “molecules.” Their contributions are calculated via standard Wilson lines, with or without extra powers of gauge fields. We find a reasonable description of all central, spin-spin, and spin-orbit forces at distances 𝑟 = 0–0.7 fm, relevant for $\overline{b}$$b$ and $\overline{c}$$c$ quarkonia.

Bound states↗
DOE OSTI2020

Measurement of Λ(1520) production in pp collisions at $\sqrt{s}$ = 7 TeV and p–Pb collisions at $\sqrt{s}$$_ {NN}$ = 5.02

The production of the Λ(1520) baryonic resonance has been measured at midrapidity in inelastic pp collisions at $\sqrt{s}$=7 TeV and in p–Pb collisions at $\sqrt{s}$$_ {NN}$=5.02 TeV for non-single diffractive events and in multiplicity classes. The resonance is reconstructed through its hadronic decay channel Λ(1520) →pK - and the charge conjugate with the ALICE detector. The integrated yields and mean transverse momenta are calculated from the measured transverse momentum distributions in pp and p–Pb collisions. The mean transverse momenta follow mass ordering as previously observed for other hyperons in the same collision systems. A Blast-Wave function constrained by other light hadrons (π, K, K$^0_S$, p, Λ) describes the shape of the Λ(1520) transverse momentum distribution up to 3.5 GeV/c in p–Pb collisions. In the framework of this model, this observation suggests that the Λ(1520) resonance participates in the same collective radial flow as other light hadrons. The ratio of the yield of Λ(1520) to the yield of the ground state particle Λ remains constant as a function of charged-particle multiplicity, suggesting that there is no net effect of the hadronic phase in p–Pb collisions on the Λ(1520) yield.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Mixed higher-order anisotropic flow and nonlinear response coefficients of charged particles in $\mathrm {PbPb}$ collisions at $\sqrt{\smash [b]{s_{_{\mathrm {NN}}}}} = 2.76$ and 5.02$\,\text {TeV}$

Anisotropies in the initial energy density distribution of the quark-gluon plasma created in high energy heavy ion collisions lead to anisotropies in the azimuthal distributions of the final-state particles known as collective anisotropic flow. Fourier harmonic decomposition is used to quantify these anisotropies. The higher-order harmonics can be induced by the same order anisotropies (linear response) or by the combined influence of several lower order anisotropies (nonlinear response) in the initial state. The mixed higher-order anisotropic flow and nonlinear response coefficients of charged particles are measured as functions of transverse momentum and centrality in $\mathrm {PbPb}$ collisions at nucleon-nucleon center-of-mass energies $\sqrt{\smash [b]{s_{_{\mathrm {NN}}}}} = 2.76$ and 5.02$\,\text {TeV}$ with the CMS detector. The results are compared with viscous hydrodynamic calculations using several different initial conditions, as well as microscopic transport model calculations. None of the models provides a simultaneous description of the mixed higher-order flow harmonics and nonlinear response coefficients.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Nuclear charge densities in spherical and deformed nuclei: Toward precise calculations of charge radii

Precise measurements of atomic transitions affected by electron-nucleus hyperfine interactions offer sensitivity to explore basic properties of the atomic nucleus and study fundamental symmetries, including the search for new physics beyond the standard model of particle physics. Specifically, such measurements, augmented by atomic and nuclear calculations, will enable extraction of the higher-order radial moments of the charge-density distribution in spherical and deformed nuclei. The new data impose higher precision requirements on a theoretical description. The nuclear charge density is composed of the proton point distribution folded with the nucleonic charge distributions. The latter induce subtle relativistic corrections due to the coupling of nucleon magnetic moments with the nuclear spin-orbit density. Additional corrections come from the effect of center-of-mass projection. We assess the precision of nuclear charge density calculations by studying the behavior of relativistic and center-of-mass motion corrections to the second and fourth charge radial moments. Special attention has been paid to the magnetic spin-orbit density associated with the local variations of the spin-orbit current. The calculations for semimagic and open-shell nuclei are performed in the framework of self-consistent mean-field theory using quantified energy density functionals and density-dependent pairing forces. We used the general expression for the spin-orbit form factor that is valid for spherical and deformed nuclei. We studied the impact of various correction terms on the charge radii, fourth radial moments, diffraction radii, and surface thickness of spherical and deformed nuclei. The spin-orbit corrections to charge radial moments and surface thickness show strong shell fluctuations which can make an appreciable effect when aiming at high-precision predictions of isotopic shifts. The inclusion of relativistic and center-of-mass corrections impacts the quality of energy density functionals optimized to charge radii data. To establish reliable constraints on the existence of new forces from isotope shift measurements, precise calculations of nuclear charge densities of deformed nuclei are needed. The proper inclusion of the spin-orbit charge density and other correction terms is essential when aiming at extraction of subtle effects which become particularly visible in isotopic trends. It is also important when developing high-quality nuclear energy density functionals optimized using heterogeneous datasets involving absolute charge radii, differential charge radii, and charge form factor properties deduced from electron-scattering data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Estimation of secondary organic aerosol viscosity from explicit modeling of gas-phase oxidation of isoprene and α -pinene

Abstract. Secondary organic aerosols (SOA) are major components of atmospheric fine particulate matter, affecting climate and air quality. Mounting evidence exists that SOA can adopt glassy and viscous semisolid states, impacting formation and partitioning of SOA. In this study, we apply the GECKO-A (Generator of Explicit Chemistry and Kinetics of Organics in the Atmosphere) model to conduct explicit chemical modeling of isoprene photooxidation and α-pinene ozonolysis and their subsequent SOA formation. The detailed gas-phase chemical schemes from GECKO-A are implemented into a box model and coupled to our recently developed glass transition temperature parameterizations, allowing us to predict SOA viscosity. The effects of chemical composition, relative humidity, mass loadings and mass accommodation on particle viscosity are investigated in comparison with measurements of SOA viscosity. The simulated viscosity of isoprene SOA agrees well with viscosity measurements as a function of relative humidity, while the model underestimates viscosity of α-pinene SOA by a few orders of magnitude. This difference may be due to missing processes in the model, including autoxidation and particle-phase reactions, leading to the formation of high-molar-mass compounds that would increase particle viscosity. Additional simulations imply that kinetic limitations of bulk diffusion and reduction in mass accommodation coefficient may play a role in enhancing particle viscosity by suppressing condensation of semi-volatile compounds. The developed model is a useful tool for analysis and investigation of the interplay among gas-phase reactions, particle chemical composition and SOA phase state.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Pd-Ru pair on Pt surface for promoting hydrogen oxidation and evolution in alkaline media

Hydrogen oxidation reaction in alkaline media is critical for alkaline fuel cells and electrochemical ammonia compressors. The slow hydrogen oxidation reaction in alkaline electrolytes requires large amounts of scarce and expensive platinum catalysts. While transition metal decoration can enhance Pt catalysts’ activity, it often reduces the electrochemical active surface area, limiting the improvement in Pt mass activity. Here, we enhance Pt catalysts’ activity without losing surface-active sites by using a Pd-Ru pair. Utilizing a mildly catalytic thermal pyrolysis approach, Pd-Ru pairs are decorated on Pt, confirmed by extended X-ray absorption fine structure and high-angle annular dark-field scanning transmission electron microscopy. Density functional theory and ab-initio molecular dynamics simulations indicate preferred Pd and Ru dopant adsorption. The Pd-Ru decorated Pt catalyst exhibits a mass-based exchange current density of 1557 ± 85 A g –1 metal for hydrogen oxidation reaction, demonstrating superior performance in an ammonia compressor.

25 ENERGY STORAGE↗
DOE OSTI2024

Large-scale atomistic model construction of subbituminous and bituminous coals for solvent extraction simulations with reactive molecular dynamics

Large-scale atomistic models for complex polycyclic aromatic hydrocarbon systems help understand the chemical properties and behaviors of complex feedstocks such as coal or petroleum. However, the development and utilization of large-scale models remain limited due to the difficulty in achieving the varied structural characteristics necessary to capture stochastic nature of these feedstocks. Here we demonstrate a systematic workflow to construct stochastic molecular systems from a broad analytical suite: high-resolution transmission electron microscopy (HRTEM), carbon-13 nuclear magnetic resonance spectroscopy ( 13 C NMR), laser desorption ionization mass spectroscopy (LDI-MS), and elemental analysis. We present a model construction and analysis utility of a new Python-based module. We selected one subbituminous and three high-volatile bituminous coals to construct large-scale models (~40,000 atoms). The constructed models were utilized to examine the affinity for solvent extraction (naphthalene or tetralin) and the effect of structural properties (e.g., aromatic cluster size, functional groups, and cross-linking) in reactive molecular dynamics simulations. Complex chemical reactions were monitored with bond order transitions, intermediates formation, and mass distributions. Reactive molecular dynamics simulations suggest a plausible chemical extraction process and products for the complex fossil feedstocks. The results indicated that radical formations with bond breaking of bridging oxygens and carbons were required at high temperatures to facilitate hydrogeneration and extraction of gas molecules from radical-free molecules. We observed that aliphatic chains of tetralin were easily decomposed and combined with radicals to form small size of molecules with aryl bonding, mainly increasing molecules in the 500–1000 Da, while naphthalene had little impact on chemical extraction process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Determination of the strong coupling constant $\alpha_{S}(m_\mathrm{Z})$ from measurements of inclusive W$^\pm$ and Z boson production cross sections in proton-proton collisions at $ \sqrt{\mathrm{s}} $ = 7 and 8 TeV

Twelve measurements of inclusive cross sections of W$^{±}$ and Z boson production, performed in proton-proton collisions at centre-of-mass energies of 7 and 8 TeV, are compared with perturbative quantum chromodynamics calculations at next-to-next- to-leading order (NNLO) accuracy obtained with the CT14, HERAPDF2.0, MMHT14, and NNPDF3.0 parton distribution functions (PDFs). Data and theory agree well for all PDF sets, taking into account the experimental and theoretical uncertainties. A novel procedure is employed to extract the strong coupling constant at the Z pole mass from a detailed comparison of all the experimental fiducial cross sections to the corresponding NNLO theoretical predictions, yielding $ {\alpha}_{\mathrm{S}}\left({m}_{\mathrm{Z}}\right)={0.1163}_{-0.0031}^{+0.0024} $ (CT14), $ {0.1072}_{-0.0040}^{+0.0043} $ (HERAPDF2.0), 0.1186 ± 0.0025 (MMHT14), and 0.1147 ± 0.0023 (NNPDF3.0). Using the results obtained with the CT14 and MMHT14 PDFs, which yield the most robust and stable α$_{S}$(m$_{Z}$) extractions, a value $ {\alpha}_{\mathrm{S}}\left({m}_{\mathrm{Z}}\right)={0.1175}_{-0.0028}^{+0.0025} $ is determined.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Design and Optimization of Structured Multi-Functional Trapping Catalysts for Conversion of Hydrocarbons and NOx from Diesel and Advanced Combustion Engines

Oxides of nitrogen in the form of nitric oxide (NO) and nitrogen dioxide (NO 2 ) commonly referred to as NOx, is one of the two chemical precursors that lead to ground-level ozone, a ubiquitous air pollutant in urban areas. A major source of NOx is generated by equipment and vehicles powered by diesel engines, which have a combustion exhaust that contains NOx in the presence of excess O 2 . Vehicular emission control catalysts are ineffective in eliminating CO, hydrocarbons, and NOx during engine cold-start when exhaust temperatures are below 200°C. The objective of the project was to develop and demonstrate a multi-functional, catalyzed trap that enables vehicles with advanced combustion strategies to meet Tier 3 emissions standards while achieving the 150 °C challenge for sustained co-oxidation of HCs and CO and ≥90% NO trapping and release during warmup. Specifically, the multi-functional Lean HC+NOx (LHCNT) was developed for application in the exhaust aftertreatment of conventional diesel engines and engines having low temperature combustion (LTC) regimes. Activities included the design and synthesis of adsorbents and catalysts, screening and evaluation. Passive NOx absorbers (PNA), hydrocarbon (HC) traps, and oxidation catalysts (OC) were evaluated for use in series or as integrated devices. Predictive tools were developed utilizing the characterization and analysis of these materials, and an emission system was designed and optimized utilizing the catalyst systems. Microkinetic models were developed for the PNA for the simple NO-only feed and complex feed containing CO, H 2 , and model hydrocarbons (ethylene and dodecane). A first-principles, mechanistic-based model of the PNA was developed which utilized molecular-scale estimates (density functional theory) of energy barriers, mechanistic-based kinetics and realistic treatments of the flow and transport processes. Two new oxidation catalysts were developed (PdCu alloy, mixed copper-ceria-cobalt oxide), both of which significantly lessened the detrimental inhibition by CO on hydrocarbon and NO oxidation. A method for lessening the detrimental impact of CO on PNA activity was developed that involves use of an oxidation catalyst upstream of the PNA. The SwRI Ectolab TM burner system was applied to evaluate the baseline PNA material and confirmed performance comparable to the benchflow PNA studies using simulated exhaust. Spatially-resolved mass spectrometry (SpaciMS) was used to measure the transient spatial profiles of reacting species spanning the length of a three-function LHCNT containing PNA, HCT, and OC. The findings from this study provide diesel vehicle and catalyst companies valuable information to develop more cost effective emission control catalysts which helps to expand the use of more fuel efficient diesel power. The fundamental modeling and experimental tools and findings from this project can be applied to catalyst technologies used in the energy and chemical industries. The project led to 14 publications in the peer-reviewed literature with 2 additional currently under review. Finally, the project also led to training of several doctoral students who were placed in research jobs in industry and academia. Specifically, Mugdha Ambast (UH) has joined Cummins, Kevin Gu (UVa) has joined GM, and Abhay Gupta (UH) is to join Caterpillar.

02 PETROLEUM↗
DOE OSTI2022

Design and Optimization of Structured Multi-Functional Trapping Catalysts for Conversion of Hydrocarbons and NOx from Diesel and Advanced Combustion Engines

Oxides of nitrogen in the form of nitric oxide (NO) and nitrogen dioxide (NO 2 ) commonly referred to as NOx, is one of the two chemical precursors that lead to ground-level ozone, a ubiquitous air pollutant in urban areas. A major source of NOx is generated by equipment and vehicles powered by diesel engines, which have a combustion exhaust that contains NOx in the presence of excess O 2 . Vehicular emission control catalysts are ineffective in eliminating CO, hydrocarbons, and NO x during engine cold-start when exhaust temperatures are below 200°C. The objective of the project was to develop and demonstrate a multi-functional, catalyzed trap that enables vehicles with advanced combustion strategies to meet Tier 3 emissions standards while achieving the 150 °C challenge for sustained co-oxidation of HCs and CO and ≥90% NO trapping and release during warmup. Specifically, the multi-functional Lean HC+NOx (LHCNT) was developed for application in the exhaust aftertreatment of conventional diesel engines and engines having low temperature combustion (LTC) regimes. Activities included the design and synthesis of adsorbents and catalysts, screening and evaluation. Passive NOx absorbers (PNA), hydrocarbon (HC) traps, and oxidation catalysts (OC) were evaluated for use in series or as integrated devices. Predictive tools were developed utilizing the characterization and analysis of these materials, and an emission system was designed and optimized utilizing the catalyst systems. Microkinetic models were developed for the PNA for the simple NO-only feed and complex feed containing CO, H 2 , and model hydrocarbons (ethylene and dodecane). A first-principles, mechanistic-based model of the PNA was developed which utilized molecular-scale estimates (density functional theory) of energy barriers, mechanistic-based kinetics and realistic treatments of the flow and transport processes. Two new oxidation catalysts were developed (PdCu alloy, mixed copper-ceria-cobalt oxide), both of which significantly lessened the detrimental inhibition by CO on hydrocarbon and NO oxidation. A method for lessening the detrimental impact of CO on PNA activity was developed that involves use of an oxidation catalyst upstream of the PNA. The SwRI Ectolab TM burner system was applied to evaluate the baseline PNA material and confirmed performance comparable to the benchflow PNA studies using simulated exhaust. Spatially-resolved mass spectrometry (SpaciMS) was used to measure the transient spatial profiles of reacting species spanning the length of a three-function LHCNT containing PNA, HCT, and OC. The findings from this study provide diesel vehicle and catalyst companies valuable information to develop more cost effective emission control catalysts which helps to expand the use of more fuel efficient diesel power. The fundamental modeling and experimental tools and findings from this project can be applied to catalyst technologies used in the energy and chemical industries. The project led to 14 publications in the peer-reviewed literature with 2 additional currently under review. Finally, the project also led to training of several doctoral students who were placed in research jobs in industry and academia. Specifically, Mugdha Ambast (UH) has joined Cummins, Kevin Gu (UVa) has joined GM, and Abhay Gupta (UH) is to join Caterpillar.

42 ENGINEERING↗
DOE OSTI2024

GAINN: The Galaxy Assembly and Interaction Neural Networks for High-redshift JWST Observations

We present the Galaxy Assembly and Interaction Neural Networks (Gainn), a series of artificial neural networks for predicting the redshift, stellar mass, halo mass, and mass-weighted age of simulated galaxies based on James Webb Space Telescope (JWST) photometry. Our goal is to determine the best neural network for predicting these variables at 11 < z < 15. The parameters of the optimal neural network can then be used to estimate these variables for real, observed galaxies. The inputs of the neural networks are JWST filter magnitudes of a subset of five broadband filters (F150W, F200W, F277W, F356W, and F444W) and two medium-band filters (F162M and F182M). We compare the performance of the neural networks using different combinations of these filters, as well as different activation functions and numbers of layers. The best neural network predicted redshift with a normalized rms error of $0.010^{+0.003}_{-0.001}$, stellar mass with rms = $0.089^{+0.044}_{-0.022}$, halo mass with a mean-squared error of $0.022^{+0.014}_{-0.008}$, and mass-weighted age with rms = $12.466^{+5.065}_{-2.408}$. We also test the performance of Gainn on real data from MACS0647JD, an object observed by JWST. Predictions from Gainn for the first projection of the object (JD1) have normalized bias $\langle$Δz$\rangle$ < 0.00228, which is significantly smaller than found with template-fitting methods. We find that the optimal filter combination is F277W, F356W, F162M, and F200W when considering both theoretical accuracy and observational resources from JWST.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Validation of Hadron Mass Correction Schemes in Deep Inelastic Scattering at Low Energy Transfer

One method of describing the quark-gluon of the structure proton relies on factorizing its cross-section into a process-dependent short distance element and an independent long distance element that quantifies the quark and gluon momentum distributions within the proton. This research focuses on validating the kinematic range at which factorization theorems still accurately describe the cross-section, in particular for events that simulate scattering on large momentum quarks, that are sensitive to the details of the color mechanism. In this regime, effects which otherwise scale away at large energies, become non-negligible at low energies. The goal of this research is to assess the viability of an extended version of ?collinear factorization? recently proposed by J. Guerrero and A. Accardi, which includes kinematic corrections at quark level, known as ?hadron mass corrections?, to account for the masses of the quarks and the target. To accomplish this, deep inelastic scattering events are simulated using a realistic model of deep inelastic scattering, in which one may analytically calculate both the structure functions and the quark distribution functions. These simulated experiments are then used to test the viability of the proposed factorization theorem by fitting the quark distributions and comparing these to the analytically calculable ones. It is found that the viability of hadron mass corrections in low energy scattering experiments, such as those at Jefferson Lab, extends beyond the kinematic range suggested by analytic calculations alone, provided that residual higher twist corrections are simultaneously fitted to the data.

Krause, Andrew↗