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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Steam-Assisted Selective CO 2 Hydrogenation to Ethanol over Ru–In Catalysts

Multicomponent catalysts can be designed to synergistically combine reaction intermediates at interfacial active sites, but restructuring makes systematic control and understanding of such dynamics challenging. In this work, we unveil how reducibility and mobility of indium oxide species in Ru-based catalysts crucially control the direct, selective conversion of CO 2 to ethanol. When uncontrolled, reduced indium oxide species occupy the Ru surface, leading to deactivation. With the addition of steam as a mild oxidant and using porous polymer layers to control In mobility, Ru–In 2 O 3 interface sites are stabilized, and ethanol can be produced with superior overall selectivity (70 %, rest CO). Our work highlights how engineering of bifunctional active ensembles enables cooperativity and synergy at tailored interfaces, which unlocks unprecedented performance in heterogeneous catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Finite- and infinite-volume study of DDπ scattering

We develop a comprehensive framework for extracting the pole position and properties of the doubly-charmed tetraquark $T$$^{+}_{cc}$(3875) from lattice QCD data using the relativistic three-particle formalism. This approach incorporates the effect of the one-pion exchange diagram in DDπ and DD ∗ scattering, making it applicable at energies coinciding with the left-hand cut in the partial-wave projected DD ∗ amplitude. We present an example application of this framework to existing lattice QCD data at mπ = 280 MeV. We solve the integral equations describing the DDπ reaction, use LSZ reduction to determine the corresponding DD ∗ amplitude, and find the values of the infinite-volume two- and three-body K matrices that lead to agreement with lattice DD ∗ phase shifts within their uncertainties. Using these K matrices in the three-particle quantization condition, we describe the finite- volume DD ∗ spectrum and find good agreement with the lattice QCD energies. Our results suggest that, at this pion mass, the tetraquark appears as a pair of subthreshold complex poles whose precise location strongly depends on the value of the DDπ three-particle K matrix.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Three-dimensional imaging of pion using lattice QCD: generalized parton distributions

In this work, we report a lattice calculation of x-dependent valence pion generalized parton distributions (GPDs) at zero skewness with multiple values of the momentum transfer −t. The calculations are based on an N f = 2 + 1 gauge ensemble of highly improved staggered quarks with Wilson-Clover valence fermion. The lattice spacing is 0.04 fm, and the pion valence mass is tuned to be 300 MeV. We determine the Lorentz-invariant amplitudes of the quasi-GPD matrix elements for both symmetric and asymmetric momenta transfers with similar values and show the equivalence of both frames. Then, focusing on the asymmetric frame, we utilize a hybrid scheme to renormalize the quasi-GPD matrix elements obtained from the lattice calculations. After the Fourier transforms, the quasi-GPDs are then matched to the light-cone GPDs within the framework of large momentum effective theory with improved matching, including the next-to-next-to-leading order perturbative corrections, and leading renormalon and renormalization group resummations. We also present the 3-dimensional image of the pion in impact-parameter space through the Fourier transform of the momentum transfer −t.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Gaussian processes for inferring parton distributions

The extraction of parton distribution functions (PDFs) from experimental or lattice QCD data is an ill-posed inverse problem, where regularization strongly impacts both systematic uncertainties and the reliability of the results. We study a framework based on Gaussian Process Regression (GPR) to reconstruct PDFs from lattice QCD matrix elements. Within a Bayesian framework, Gaussian processes serve as flexible priors that encode uncertainties, correlations, and constraints without imposing rigid functional forms. We investigate a wide range of kernel choices, mean functions, and hyperparameter treatments. We quantify information gained from the data using the Kullback-Leibler divergence. Synthetic data tests demonstrate the consistency and robustness of the method. Our study establishes GPR as a systematic and non-parametric approach to PDF reconstruction, offering controlled uncertainty estimates and reduced model bias in lattice QCD analyses.

hadronic spectroscopy↗
DOE OSTI2024

Electroweak three-body decays in the presence of two- and three-body bound states

Recently, formalism has been derived for studying electroweak transition amplitudes for three-body systems both in infinite and finite volumes. The formalism provides exact relations that the infinite-volume amplitudes must satisfy, as well as a relationship between physical amplitudes and finite-volume matrix elements, which can be constrained from lattice QCD calculations. This formalism poses additional challenges when compared with the analogous well-studied two-body equivalent one, including the necessary step of solving integral equations of singular functions. In this work, we provide some non-trivial analytical and numerical tests on the aforementioned formalism. In particular, we consider a case where the three-particle system can have three-body bound states as well as bound states in the two-body subsystem. For kinematics below the three-body threshold, we demonstrate that the scattering amplitudes satisfy unitarity. We also check that for these kinematics the finite-volume matrix elements are accurately described by the formalism for two-body systems up to exponentially suppressed corrections. Finally, we verify that in the case of the three-body bound state, the finite-volume matrix element is equal to the infinite-volume coupling of the bound state, up to exponentially suppressed errors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

A unified neural-network framework for nucleon imaging from numerical simulations of QCD

Parton distributions encode the momentum-space structure and, in their generalizations, the spatial tomography of quarks and gluons inside hadrons, the building blocks of visible matter. We present a unified neural-network approach that learns these distributions directly from matrix elements calculated via numerical simulations of quantum chromodynamics (QCD) on the lattice by fitting two complementary inputs simultaneously: data matched to physical quantities via known momentum-space and coordinate-space formalisms. Utilizing data from both methods stabilizes the extraction and mitigates biases that can arise when either is used alone. We validate the method on controlled mock data and apply it to lattice-QCD matrix elements to extract parton distribution functions (PDFs). We show benefits of such an approach for determining the physical quantities. We further extend the framework to zero-skewness generalized parton distributions and demonstrate nucleon tomography within the same neural-network parameterization. Our results provide an adaptable and systematically improvable approach for extracting partonic distributions from Euclidean correlators. It can incorporate polarization, additional channels, and future experimental constraints from current and future facilities, such as the Electron-Ion Collider.

Hadronic Spectroscopy↗
DOE OSTI2024

Incorporating DD π effects and left-hand cuts in lattice QCD studies of the T cc (3875) +

We generalize the relativistic field-theoretic three-particle finite-volume scattering formalism to describe generic DDπ systems in the charm C = 2 sector. This includes the isospin-0 channel, in which the recently discovered doubly-charmed tetraquark T cc (3875) + is expected to manifest as a pole in the DDπ → DDπ scattering amplitude. The formalism presented here can also be applied to lattice QCD settings in which the D * is bound and, in particular, remains valid below the left-hand cut in DD * scattering, thus resolving an issue in previous analyses of lattice-determined finite-volume energies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Three-particle formalism for multiple channels: the ηππ + $ K\overline{K}\pi $ system in isosymmetric QCD

We generalize previous three-particle finite-volume formalisms to allow for multiple three-particle channels. For definiteness, we focus on the two-channel ηππ and $ K\overline{K}\pi $ system in isosymmetric QCD, considering the positive G parity sector of the latter channel, and neglecting the coupling to modes with four or more particles. The formalism we obtain is thus appropriate to study the b 1 (1235) and η(1295) resonances. The derivation is made in the generic relativistic field theory approach using the time-ordered perturbation theory method. We study how the resulting quantization condition reduces to that for a single three-particle channel when one drops below the upper ($ K\overline{K}\pi $) threshold. We also present parametrizations of the three-particle K matrices that enter into the formalism.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Lattice QCD calculation of the pion distribution amplitude with domain wall fermions at physical pion mass

We present a direct lattice QCD calculation of the x-dependence of the pion distribution amplitude (DA), which is performed using the quasi-DA in large momentum effective theory on a domain-wall fermion ensemble at physical quark masses and spacing a ≈ 0.084 fm. The bare quais-DA matrix elements are renormalized in the hybrid scheme and matched to $\overline{MS}$ with a subtraction of the leading renormalon in the Wilson-line mass. For the first time, we include threshold resummation in the perturbative matching onto the light-cone DA, which resums the large logarithms in the soft gluon limit at next-to-next-to-leading log. The resummed results show controlled scale-variation uncertainty within the range of momentum fraction x ϵ [0.25, 0.75] at the largest pion momentum P z ≈ 1.85 GeV. In addition, we apply the same analysis to quasi-DAs from a highly-improved-staggered-quark ensemble at physical pion mass and a = 0.076 fm. By comparison we find with 2σ confidence level that the DA obtained from chiral fermions is flatter and lower near x = 0.5.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Towards unpolarized GPDs from pseudo-distributions

We present an exploration of the unpolarized isovector proton generalized parton distributions (GPDs) H u−d (x, ξ, t) and E u−d (x, ξ, t) in the pseudo-distribution formalism using distillation. Taking advantage of the large kinematic coverage made possible by this approach, we present results on the moments of GPDs up to the order x 3 — including their skewness dependence — at a pion mass m π = 358 MeV and a lattice spacing a = 0.094 fm.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

A high-voltage MR-ToF mass spectrometer and separator for the study of exotic isotopes at FRIB

The Facility for Rare Isotope Beams (FRIB) delivers a wide variety of rare isotopes as fast, stopped, or reaccelerated beams to enable forefront research in nuclear structure, astrophysics, and fundamental interactions. To expand the scientific potential of FRIB’s stopped and reaccelerated beam programs, we are designing a Multi-Reflection Time-of-Flight mass spectrometer and separator (MR-ToF MS). It will enable high-precision mass measurements of short-lived isotopes, improve beam diagnostics, and deliver isobarically and isomerically purified beams to downstream experimental stations. It is designed to store ions at a kinetic energy of 30 keV, significantly enhancing ion throughput while maintaining high mass resolving power. In conclusion, we present the scientific motivation, technical design, and simulations demonstrating the expected performance of the system, which has the potential to significantly enhance FRIB’s mass measurement, diagnostic, and mass separation capabilities.

Electrostatic ion beam trap↗
DOE OSTI2025

Root exudate lipids: Uncovering chemodiversity and carbon stability potential

Root-derived carbon has been shown to contribute more to soil carbon stocks than aboveground litter. Yet the molecular chemodiversity of root exudates remains poorly understood due to limited characterization and annotation. In this study, we characterized the molecular chemodiversity and production of metabolites and lipids in root exudates from field grown mature tall wheatgrass (Thinopyrum ponticum). We discovered a diversity of lipids, including substantial levels of triacylglycerols (∼19 μg/g fresh root per min), fatty acyls, sphingolipids, sterol lipids, and glycerophospholipids, some of which have not been previously documented in root exudates. By integrating tandem mass spectral library searching and deep learning-based chemical class assignment, our metabo-lipidomics approach significantly expanded the known molecular diversity of root exudates. Rates of lipid derived carbon production were approximately double that of polar metabolites (lipids: 81.52 ± 13.81 vs polar metabolites: 38.41 ± 5.93 μg C g −1 fresh root mass min −1 ) with an order of magnitude higher carbon to nitrogen ratios (lipids: 459 ± 90 vs polar metabolites: 14.40 ± 0.58). Exudate lipids displayed highly negative nominal oxidation state of carbon (−1.182 to −1.909), indicating that these compounds may be less favorable for microbial decomposition. Together our results suggest the potential of root exudate lipids to contribute to stable carbon pools in soil, supporting long-term carbon storage. This work advances understanding of plant-derived lipid inputs to soil and underscores the need for future studies on the functional roles of lipids in shaping root-microbe-soil interactions, microbial activity, soil structure, and nutrient availability – contributing to soil health.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Detecting Magnon-phonon coupling in yttrium iron garnet with variable temperature STEM-EELS

Magnons, quanta of spin wave excitations in magnetically ordered materials, have been identified as candidates for several potentially transformative technologies in recent years. Macroscopic techniques, such as neutron scattering or Raman spectroscopy, can be used to identify and analyze magnons, but provide relatively delocalized information about the sample. Understanding how the bonding and local structure of a material interacts with, and influences, the magnon population in a material is a crucial step toward the ability to produce any real-world application utilizing magnons. By leveraging the combined spatial resolution of scanning transmission electron microscopy (STEM) and the energy resolution of monochromated electron energy-loss spectroscopy (EELS) nanoscale analysis of magnons can be performed. While the weak interaction of magnons with the electron beam makes magnon EELS challenging on reasonable timescales, magnon-phonon coupling can be leveraged to understand magnons through their effect on the more easily measured phonons. Here, we examine yttrium iron garnet (YIG) flakes, and demonstrate non-linear, temperature-dependent shifts in the phonon frequencies, consistent with previously described magnon-phonon coupling effects. The ability to measure the temperature-dependence of vibrational frequencies with high precision in individual nanoscale flakes, demonstrates the ability to study magnon-phonon coupling in the STEM with unprecedented spatial resolution.

Reifsnyder, Alexander [ORNL]↗
DOE OSTI2025

Beyond CCSD(T) Accuracy at Lower Scaling with Auxiliary Field Quantum Monte Carlo

We introduce a black-box auxiliary field quantum Monte Carlo (AFQMC) approach to perform highly accurate electronic structure calculations using configuration interaction singles and doubles (CISD) trial states. This method consistently provides more accurate energy estimates than coupled cluster singles and doubles with perturbative triples (CCSD(T)), often regarded as the gold standard in quantum chemistry. This level of precision is achieved at a lower asymptotic computational cost, scaling as O(N 6 ) compared to the O(N 7 ) scaling of CCSD(T). Furthermore, we provide numerical evidence supporting these findings through results for challenging main group and transition metal-containing molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

High-Resolution Photoelectron Spectroscopy of NO3 – Vibrationally Excited Along Its ν3 Mode

The nitrate (NO3) radical has long been the subject of both experimental and theoretical studies due to its complex electronic structure resulting from vibronic interactions between its X̃2A2' and B̃2E' states. In particular, the definite assignment of the fundamental of its degenerate stretching vibration (ν3) is still under debate. Here, we report high-resolution photoelectron spectra of vibrationally pre-excited NO3- using the recently developed IR-cryo-SEVI technique. The anions are excited through infrared (IR) excitation near 1350 cm-1, accessing the ν3 and 2ν3(e') vibrational levels with band centers at 1350.5 and ∼2700 cm-1, respectively. The IR-cryo-SEVI spectrum for 2ν3 pre-excitation shows clear evidence for an intense 321 transition. From the position of this feature (30031 cm-1), the electron affinity of NO3 also determined in this work (31680 cm-1), and the IR excitation energy, we obtain a fundamental frequency of 1051 cm-1 for the ν3 fundamental of the NO3 radical. This assignment and other features in the IR-cryo-SEVI spectra are supported by spectral simulations based on a vibronic Köppel-Domcke-Cederbaum Hamiltonian. The simulations also show that nearly all features in the IR-cryo-SEVI spectra arise because of pseudo-Jahn-Teller coupling between the X̃ and B̃ states of NO3. The results and analysis presented here settle a long-standing controversy regarding the ν3 frequency of NO3.

Anions↗
DOE OSTI2024

Nuclear Quantum Effects on the Electronic Structure of Water and Ice

The electronic properties and optical response of ice and water are intricately shaped by their molecular structure, including the quantum mechanical nature of the hydrogen atoms. Despite numerous previous studies, a comprehensive understanding of the nuclear quantum effects (NQEs) on the electronic structure of water and ice at finite temperatures remains elusive. Here, we utilize molecular simulations that harness efficient machine-learning potentials and many-body perturbation theory to assess how NQEs impact the electronic bands of water and hexagonal ice. By comparing path-integral and classical simulations, we find that NQEs lead to a larger renormalization of the fundamental gap of ice, compared to that of water, ultimately yielding similar bandgaps in the two systems, consistent with experimental estimates. Our calculations suggest that the increased quantum mechanical delocalization of protons in ice, relative to water, is a key factor leading to the enhancement of NQEs on the electronic structure of ice.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Sustainable Shape Memory Elastomers with Reduced Melt Viscosity and Enhanced Stiffness

Melt reactive processing of lignin with nitrile rubber is a promising approach to synthesizing shape memory materials. The strong intramolecular interactions in lignin macromolecular structures, caused by π–π stacking in aromatic rings and hydrogen bonding, often result in large phase separation or low miscibility with rubbers. In this study, we investigated the chemical and molecular characteristics, as well as the stiffness and complex viscosity, of modified kraft lignin melt-reacted with an acrylonitrile/butadiene copolymer containing 41% acrylonitrile (NBR41). To enhance the macromolecular compatibility of kraft lignin with NBR41, kraft lignin was cross-linked with poly(propylene glycol) diglycidyl ether (PPDE) and trimethylolpropane triglycidyl ether (TTE), both rich in epoxy reactive groups capable of forming chemical bonds with hydroxyl and carboxyl groups. Here, our findings demonstrate that the modification of kraft lignin with PPDE and TTE resulted in significantly increased stiffness of the composites. The elastic modulus of NBR41-Kraft lignin-PPDE and NBR41-Kraft lignin-TTE increased by 82 and 162%, respectively. Both the yield strength and Young’s modulus of these two samples showed dramatic improvements. Specifically, the yield strength and Young’s modulus of NBR41-Kraft lignin-TTE increased nearly 4 and 3-fold, respectively, compared to the control sample. Interestingly, despite significant improvements in mechanical properties, the viscosity of NBR41-Kraft lignin-PPDE was substantially lower than that of the control sample. At 210 °C and an angular frequency of 1 rad/s, the complex viscosity of NBR41-Kraft lignin was approximately 100.25 ± 4.77 kPa·s, while that of NBR41-Kraft lignin-PPDE was significantly lower at 56 ± 0.93 kPa·s. These findings were validated through Fourier transform infrared spectroscopy, scanning electron microscopy, dynamic mechanical analysis, thermal characterization, rheological tests, and quasi-elastic neutron scattering techniques.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture

Direct air capture (DAC) of CO 2 with porous adsorbents such as metal-organic frameworks (MOFs) has the potential to aid large-scale decarbonization. Previous screening of MOFs for DAC relied on empirical force fields and ignored adsorbed H 2 O and MOF deformation. We performed quantum chemistry calculations overcoming these restrictions for thousands of MOFs. The resulting data enable efficient descriptions using machine learning.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗