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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Large-momentum effective theory

Since the parton model was introduced by Feynman more than 50 years ago, much has been learned about the partonic structure of the proton through a large body of high-energy experimental data and dedicated global fits. However, limited progress has been made in calculating partonic observables such as the parton distribution function (PDFs) from the fundamental theory of strong interactions, quantum chromodynamics (QCD). Recently some advocated for a formalism, large-momentum effective theory (LaMET), through which one can extract parton physics from the properties of the proton traveling at a moderate boost factor such as γ ~ 2 – 5 . The key observation behind this approach is that Lorentz symmetry allows the standard formalism of partons in terms of light-front operators to be replaced by an equivalent one with large-momentum states and time-independent operators of a universality class. With LaMET, the PDFs, generalized PDFs or generalized parton distributions, transverse-momentum-dependent PDFs, and light-front wave functions can all be extracted in principle from lattice simulations of QCD (or other nonperturbative methods) through standard effective field theory matching and running. Future lattice QCD calculations with exascale computational facilities could help one to understand the experimental data related to the hadronic structure, including those from the upcoming electron-ion colliders dedicated to exploring the partonic landscape of the proton. In this work, the progress made in the past few years in the development of the LaMET formalism and its applications is reviewed, with an emphasis on a demonstration of its effectiveness from initial lattice QCD simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Testing the neutrino content of the muon at muon colliders

Collinear emission of W bosons off a high-energy muon induces a large muon-neutrino component among the Parton Distribution Functions (PDFs) of a muon. In this paper we study the phenomenology related to the ν$_{μ}$ PDF at future high-energy muon colliders. We examine total rates and differential distributions of the $ e{\overline{\nu}}_e $ and Wγ production processes, which receive a large, and often dominant, contribution from this PDF, allowing for a detailed experimental study. As a demonstration of the impact the ν$_{μ}$ PDF could have for searches of new physics, we study the charged-current pair production of a couple of heavy states, components of a SU(2)$_{L}$ doublet. In both $ e{\overline{\nu}}_e $ production and charged-current pair production of heavy states, we compare results obtained using PDFs with those of a fixed-order simulation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Final Report: A Multi-Channel Fusion Product

The goal of this project was to measure charged fusion products from the d(d,p)t reaction in MAST-U plasmas as a function of time and position with good energy resolution using a system of up to six charged particle detectors. The data from this new diagnostic will make it possible to determine the neutral beam ion density profile as a function of R, z, and t with reduced model dependency and contribute new information to a global analysis of fast ion diagnostic data needed for the determination of the fast ion distribution function (velocity space tomography).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Basis light-front quantization for the Λ b and Σ b baryons

Within the basis light-front quantization framework, we compute the masses and light-front wave functions of the Λ b baryon and its isospin triplet counterparts Σ b + , Σ b 0 , and Σ b − using a light-front effective Hamiltonian in the leading Fock sector. These wave functions are obtained as eigenstates of the effective Hamiltonian, which incorporates the one-gluon exchange interaction with fixed coupling and a three-dimensional confinement potential. With the quark masses and the couplings as adjustable parameters, the computed masses are set within the experimental range. The resulting predictions for their electromagnetic properties align well with other theoretical calculations. Additionally, the parton distribution functions (PDFs) of these baryons are obtained for the first time, with gluon and sea quark distributions dynamically generated through QCD evolution of the valence quark PDFs. Published by the American Physical Society 2025

Meng, Lingdi (ORCID:0009000096439904)↗
DOE OSTI2022

Atomic-Layer-Deposited Aluminum Oxide Thin Films Probed with X-ray Scattering and Compared to Molecular Dynamics and Density Functional Theory Models

A better understanding of amorphous aluminum oxide’s structure and electronic properties is obtained through combined experimental and computational approaches. Grazing incidence X-ray scattering measurements were carried out on aluminum oxide thin films grown using thermal atomic layer deposition. The corresponding pair distribution functions (PDFs) showed structures similar to previously reported PDFs of solid-state amorphous alumina and molten alumina. Structural models based on crystalline alumina polymorphs (PDFgui) and amorphous alumina (molecular dynamics, MD) were examined for structural comparisons to the experimental PDF data. Smaller MD models were optimized and verified against larger models to allow for quantum chemical electronic structure calculations. The electronic structure of the amorphous alumina models yields additional insight into the band structure and electronic defects present in amorphous alumina that are not present in crystalline samples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Threshold resummation for computing large-x parton distribution through large-momentum effective theory

Parton distribution functions (PDFs) at large x are poorly constrained by high-energy experimental data, but extremely important for probing physics beyond standard model at colliders. We study the calculation of PDFs at large-x through large-momentum P z expansion of the lattice quasi PDFs. Similar to deep-inelastic scattering, there are two distinct perturbative scales in the threshold limit where the matching coefficient can be factorized into a space-like jet function at scale P z |1 – y| and a pair of heavy-light Sudakov form factors at scale P z . The matching formula allows us to derive a full renormalization group resummation of large threshold logarithms, and the result is consistent with the known calculation to the next-to-next to leading order (NNLO). This paves the way for direct large-x PDFs calculations in lattice QCD. As by-products, we find that the space-like jet function is related to a time-like version calculated previously through analytic continuation, and the heavy-light Sudakov form factor, calculated here to NNLO, is a universal object appearing as well in the large momentum expansion of quasi transverse-momentum-dependent PDFs and quasi wave-function amplitudes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Upper-Hybrid Waves Driven by Meandering Electrons Around Magnetic Reconnection X Line

Magnetic reconnection is a fundamental process in collisionless space plasma environment, and plasma waves relevant to the kinetic interactions can have a significant impact on the multiscale behavior of reconnection. Here, we present Magnetospheric Multiscale (MMS) observations during an encounter of an X line of symmetric magnetic reconnection in the magnetotail. The X line is characterized by reversals of ion and electron jets and electromagnetic fields, agyrotropic electron velocity distribution functions (VDFs), and an electron-scale current sheet. MMS observe large-amplitude nonlinear upper-hybrid (UH) waves on both sides of the neutral line, and the wave amplitudes have highly localized distribution along the normal direction. Here, the inbound meandering electrons drive the UH waves, releasing the free energy stored from the reconnection electric field along the meandering trajectories. The interaction between the meandering electrons and the UH waves may modify the balance of the reconnection electric field around the X line.

58 GEOSCIENCES↗
DOE OSTI2020

Driven electrostatic phase space vortices in a 1D weakly dissipative Vlasov–Poisson system

In this paper, the effect of collisions on driven electrostatic phase space vortices is analyzed by means of Eulerian simulation for two different collision models. It was demonstrated recently that in the absence of collisions, at late times, steady state phase space vortices manifest to form a plateau in the resonant region of the particle velocity distribution function, due to trapping of particles supporting multiextrema giant phase space vortices (PSVs). In the presence of collisions, over long time, this multiextrema plateau are found to smooth out, since collisions drive the velocity distribution toward Maxwellian, irrespective of how weak the collisions are as long as they are non-zero. In these conditions, kinetic processes and collisionality are found to be in competition, and the evolution of the plasma is found, therefore, to be a result of nontrivial combination of these two effects. An attempt has been made by means of numerical simulations to study the effect of weak collisionality on the electrostatic driven phase space vortices with two types of collision operators: (1) Bhatnagar–Gross–Krook (Krook) collision operator, where the colliding particles can be treated as isolated pairs and, (2) Fokker–Planck (FP) type collision operator (Zakharov–Karpman) in one dimension, where many weak collisions lead to particle diffusion in velocity space. It is shown that depending on the collision model used, the nature of smoothing in velocity space of giant PSVs results in qualitatively very different phase space structures. However, irrespective of the collision model used, excess density fractions over 10% are retained.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

W ± -boson production in p–Pb collisions at $ \sqrt{s_{\textrm{NN}}} $ = 8.16 TeV and Pb–Pb collisions at $ \sqrt{s_{\textrm{NN}}} $ = 5.02 TeV

The production of the W ± bosons measured in p–Pb collisions at a centre-of-mass energy per nucleon–nucleon collision $\sqrt{s_{NN}}$ = 8.16 TeV and Pb–Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV with ALICE at the LHC is presented. The W ± bosons are measured via their muonic decay channel, with the muon reconstructed in the pseudorapidity region -4 < η$_{lab}^{μ}$ < -2.5 with transverse momentum p$_{T}^{μ}$ > 10 GeV/c. While in Pb–Pb collisions the measurements are performed in the forward (2.5 < y$_{cms}^{μ}$ < 4) rapidity region, in p–Pb collisions, where the centre-of-mass frame is boosted with respect to the laboratory frame, the measurements are performed in the backward (-4.46 < y$_{cms}^{μ}$ < -2.96) and forward (2.03 < y$_{cms}^{μ}$ < 3.53) rapidity regions. The W - and W + production cross sections, lepton-charge asymmetry, and nuclear modification factors are evaluated as a function of the muon rapidity. In order to study the production as a function of the p–Pb collision centrality, the production cross sections of the W - and W + bosons are combined and normalised to the average number of binary nucleon–nucleon collision $\langle$N coll $\rangle$. In Pb–Pb collisions, the same measurements are presented as a function of the collision centrality. Study of the binary scaling of the W ± -boson cross sections in p–Pb and Pb–Pb collisions is also reported. The results are compared with perturbative QCD calculations, with and without nuclear modifications of the Parton Distribution Functions (PDFs), as well as with available data at the LHC. Significant deviations from the theory expectations are found in the two collision systems, indicating that the measurements can provide additional constraints for the determination of nuclear PDFs and in particular of the light-quark distributions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Experimental determination of the temperature-dependent Van Hove function in a Zr 80 Pt 20 liquid

Even though the viscosity is one of the most fundamental properties of liquids, the connection with the atomic structure of the liquid has proven elusive. By combining inelastic neutron scattering with the electrostatic levitation technique, the time-dependent pair-distribution function (i.e., the Van Hove function) has been determined for liquid Zr 80 Pt 20 . We show that the decay time of the first peak of the Van Hove function is directly related to the Maxwell relaxation time of the liquid, which is proportional to the shear viscosity. This result demonstrates that the local dynamics for increasing or decreasing the coordination number of local clusters by one determines the viscosity at high temperature, supporting earlier predictions from molecular dynamics simulations.

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

Synergistic Density Functional Theory and Molecular Dynamics Approach to Elucidate PNIPAM–Water Interaction Mechanisms

This study employs Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations to investigate interactions between water molecules and Poly(N-isopropylacrylamide) (PNIPAM). DFT reveals preferential water binding sites, with enhanced binding energy observed in the linker zone. Quantum Theory of Atoms in Molecules (QTAIM) and electron localization function (ELF) analyses highlight the roles of hydrogen bonding and steric hindrance. MD simulations unveil temperature-dependent hydration dynamics, with structural transitions marked by changes in the radius of gyration (Rg) and the radial distribution function (RDF), aligning with DFT findings. Our work goes beyond prior studies by combining a DFT, QTAIM and MD simulations approach across different PNIPAM monomer-to-30mer structures. It introduces a systematic quantification of pseudo-saturation thresholds and explores water clustering dynamics with structural specificity, which have not been previously reported in the literature. These novel insights establish a more complete molecular-level picture of PNIPAM hydration behavior and temperature responsiveness, emphasizing the importance of amide hydrogen and carbonyl oxygen sites in hydrogen bonding, which weakens above the lower critical solution temperature (LCST), resulting in increased hydrophobicity and paving the way for understanding water sorption mechanisms, offering guidance for future applications such as dehumidification and atmospheric water harvesting.

08 HYDROGEN↗
DOE OSTI2021

CFD-DEM study of bubble properties in a cylindrical fluidized bed of Geldart Group D particles and comparison with prior MRI data

Numerical simulations of a freely bubbling cylindrical fluidized bed are carried out using a coupled computational fluid dynamics and discrete element method (CFD-DEM) model and compared to recent experimental data. The experiments were conducted using high-resolution and high-frequency magnetic resonance imaging providing high-fidelity data of the bubbling within a central 10 mm slice of the bed. Qualitatively, we nd more regular (i.e., less chaotic) structures in the simulated beds than observed experimentally. Quantitatively, however, the bubble diameter and number of bubbles as a function of height within the bed is predicted well by the base model. Unfortunately, the regularity in the simulations manifests as a considerable discrepancy in the speed of the (dense) emulsion phase. The simulated velocity probability distribution functions show an accumulation of low-speed regions and deficiency of high-speed regions. A simple parametric study of the base model is also carried out considering many of the most common CFD-DEM modeling parameters. It is found that the fluid grid size, geometry resolution, transfer kernel and drag law did not have a significant effect on bubble or particle dynamics.

42 ENGINEERING↗
DOE OSTI2026

First simultaneous global QCD analysis of kaon and pion parton distributions with lattice QCD constraints

We perform the first simultaneous global QCD analysis of pion and kaon parton distribution functions (PDFs) constrained by pion- and kaon-induced Drell-Yan (DY) and leading neutron electroproduction data together with lattice QCD data on pion and kaon PDF moments. The analysis indicates a softer valence u ¯ distribution in the K − than in the π − and a significantly more peaked valence s -quark density in K − compared with the u ¯ . The effective exponent governing the high- x behavior of the PDF is found to be larger for u ¯ in the kaon, β u ¯ K − = 1.6 ( 2 ) , than in the pion, β u ¯ π − = 1.16 ( 4 ) , in the range 0.7 ≤ x ≤ 0.95 . From the gluon momentum fractions, we find the pion’s gluon content accounts for ≈ 1 / 3 of the mass budget of the pion at μ = 2 GeV , but only ≈ 1 / 4 for the kaon.

Barry, P. C. [Argonne National Laboratory] (ORCID:↗
DOE OSTI2020

The carboxylation status of osteocalcin has important consequences for its structure and dynamics

The carboxylation status of Osteocalcin (Ocn) not only influences formation and structure in bones but also has important endocrine functions affecting energy metabolism and expenditure. In this study, the role of γ-carboxylation of the glutamate residues in the structure-dynamics-function relationship in Ocn is investigated. Three forms of Ocn, differentially carboxylated at the Glu-17, 21 and 24 residues, along with a mutated form of Ocn carrying Glu/Ala mutations, are modeled and simulated using molecular dynamics (MD) simulation in the presence of calcium ions. Characterization of the global conformational dynamics of Ocn, described in terms of the orientational variations within its 3-helical domain, highlights large structural variations in the non-carboxylated osteocalcin (nOcn). The bi-carboxylated Ocn (bOcn) and tri-carboxylated (tOcn) species, in contrast, display relatively rigid tertiary structures, with the dynamics of most regions strongly correlated. Radial distribution functions calculated for both bOcn and tOcn show long-range ordering of the calcium ion distribution around the carboxylated glutamate (γGlu) residues, likely playing an important role in promoting stability of these Ocns. Additionally, the same calcium ions are observed to coordinate with neighboring γGlu, better shielding their negative charges and in turn stabilizing these systems more than do the singly coordinating calcium ions observed in the case of nOcn. bOcn is also found to exhibit a more helical C-terminal structure, that has been shown to activate its cellular receptor GPRC6A, highlighting the allosteric role of Ocn carboxylation in modulating the stability and binding potential of the active C-terminal. Furthermore, the carboxylation status of Ocn as well and its calcium coordination appear to have a direct influence on Ocn structure and dynamics, possibly leading to the known differences in Ocn biological function.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Measurement of the Z boson production cross-section in proton-lead collisions at $\sqrt{s_{\textrm{NN}}}$ = 8.16 TeV

This article presents the first measurement of the differential Z-boson production cross-section in the forward region using proton-lead collisions with the LHCb detector. The dataset was collected at a nucleon-nucleon centre-of-mass energy of $\sqrt{s_{NN}}$ = 8.16 TeV in 2016, corresponding to an integrated luminosity of 30.8 nb –1 . The forward-backward ratio and the nuclear modification factors are measured together with the differential cross-section as functions of the Z boson rapidity in the centre-of-mass frame, the transverse momentum of the Z boson and a geometric variable $\phi$*. The results are in good agreement with the predictions from nuclear parton distribution functions, providing strong constraining power at small Bjorken-x.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Physical, numerical, and computational challenges of modeling neutrino transport in core-collapse supernovae

The proposal that core collapse supernovae are neutrino driven is still the subject of active investigation more than 50 years after the seminal paper by Colgate and White. The modern version of this paradigm, which we owe to Wilson, proposes that the supernova shock wave is powered by neutrino heating, mediated by the absorption of electron-flavor neutrinos and antineutrinos emanating from the proto-neutron star surface, or neutrinosphere. Neutrino weak interactions with the stellar core fluid, the theory of which is still evolving, are flavor and energy dependent. The associated neutrino mean free paths extend over many orders of magnitude and are never always small relative to the stellar core radius. Thus, neutrinos are never always fluid like. Instead, a kinetic description of them in terms of distribution functions that determine the number density of neutrinos in the six-dimensional phase space of position, direction, and energy, for both neutrinos and antineutrinos of each flavor, or in terms of angular moments of these neutrino distributions that instead provide neutrino number densities in the four-dimensional phase-space subspace of position and energy, is needed. In turn, the computational challenge is twofold: (i) to map the kinetic equations governing the evolution of these distributions or moments onto discrete representations that are stable, accurate, and, perhaps most important, respect physical laws such as conservation of lepton number and energy and the Fermi–Dirac nature of neutrinos and (ii) to develop efficient, supercomputer-architecture-aware solution methods for the resultant nonlinear algebraic equations. In this review, we present the current state of the art in attempts to meet this challenge.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Properties of carbon up to 10 million kelvin from Kohn-Sham density functional theory molecular dynamics

Accurately modeling dense plasmas over wide-ranging conditions of pressure and temperature is a grand challenge critically important to our understanding of stellar and planetary physics as well as inertial confinement fusion. In this work, we employ Kohn-Sham density functional theory (DFT) molecular dynamics (MD) to compute the properties of carbon at warm and hot dense matter conditions in the vicinity of the principal Hugoniot. In particular, we calculate the equation of state (EOS), Hugoniot, pair distribution functions, and diffusion coefficients for carbon at densities spanning 8 g/$\mathrm{cm^3}$ to 16 g/$\mathrm{cm^3}$ and temperatures ranging from 100 kK to 10 MK using the Spectral Quadrature method. Here, we find that the computed EOS and Hugoniot are in good agreement with path integral Monte Carlo results and the sesame database. Additionally, we calculate the ion-ion structure factor and viscosity for selected points. All results presented are at the level of full Kohn-Sham DFT-MD, free of empirical parameters, average-atom, and orbital-free approximations employed previously at such conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Customizable Scale-Out Key-Value Stores

Enterprise KV stores are often not well suited for HPC applications, and thus cumbersome end-to-end KV design customization is required to meet the needs of modern HPC applications. To this end, in this article we present bespoKV, an adaptive, extensible, and scale-out KV store framework. bespoKV decouples the KV store design into the control plane for distributed management and the data plane for local data store. For the control plane, bespoKVprovides pre-built modules, called controlets, supporting common distributed functionalities (e.g., replication, consistency, and topology) and their various combinations. This decoupling allows bespoKV to take a user-provided single-server KV store, called a datalet, and transparently enables a scalable and fault-tolerant distributed KV store service. The resulting distributed stores are also adaptive to consistency or topology requirement changes and can be easily extended for new types of services. Such specializations enable innovative uses of KV stores in HPC applications, especially for emerging applications that utilize KV-friendly workloads. We evaluate bespoKV in a local testbed as well as in a public cloud settings. Experiments show that bespoKV-enabled distributed KV stores scale horizontally to a large number of nodes, and performs comparably and sometimes 1.2× to 2.6× better than the state-of-the-art systems.

97 MATHEMATICS AND COMPUTING↗