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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

Chlamydia interfere with an interaction between the mannose-6-phosphate receptor and sorting nexins to counteract host restriction

Chlamydia trachomatis is an obligate intracellular pathogen that resides in a membrane-bound compartment, the inclusion. The bacteria secrete a unique class of proteins, Incs, which insert into the inclusion membrane and modulate the host-bacterium interface. We previously reported that IncE binds specifically to the Sorting Nexin 5 Phox domain (SNX5-PX) and disrupts retromer trafficking. Here, we present the crystal structure of the SNX5-PX:IncE complex, showing IncE bound to a unique and highly conserved hydrophobic groove on SNX5. Mutagenesis of the SNX5-PX:IncE binding surface disrupts a previously unsuspected interaction between SNX5 and the cation-independent mannose-6-phosphate receptor (CI-MPR). Addition of IncE peptide inhibits the interaction of CI-MPR with SNX5. Finally, C. trachomatis infection interferes with the SNX5:CI-MPR interaction, suggesting that IncE and CI-MPR are dependent on the same binding surface on SNX5. Our results provide new insights into retromer assembly and underscore the power of using pathogens to discover disease-related cell biology.

60 APPLIED LIFE SCIENCES↗

Mesoscale Simulation of Proton Transport in Proton Exchange Membranes

Previous efforts to model proton transport through fuel cell membranes have largely focused on disparate length scales: molecular dynamics at the atomistic level and fuel cell stack engineering approaches at the macroscale. A new multiscale approach to bridge these extremes is proposed in this work which combines concepts from coarse-grained (CG) modeling with smoothed particle hydrodynamics (SPH) to capture the qualitative morphology and transport behavior of a proton exchange membrane at the length scale of tens of nanometers. This method allows for connection to atomistic simulations via the inclusion of transport coefficients from molecular dynamics and coarse-grained forces derived for the polymer backbone, side chain, proton, and water interactions. Information pertaining to macroscopic conductivity is obtained by volume averaging based on the flux and chemical potential fields within the membrane. Proton transport is effectively coarse-grained via introduction of a composition variable associated with each interacting site which carries the field information. By combining this technique with local electrostatics and coordinate dependent diffusion constants, the effects of double layer formation within the water pores and the influence of proximity to sulfonate groups on transport is recovered. The combined CG-SPH method is validated and subsequently applied to an equilibrated hydrated Nafion structure with a box length of 40 nm. The resulting conductivities calculated for the material agree very well with trends from experiment and provide insight into the complex interplay of morphology, proton distribution, and diffusion coefficients at a length scale that can be expanded beyond feasible atomistic molecular dynamics simulations to capture the effects of mesoscopic morphology on proton conduction.

Jorn, Ryan↗

Quantum Monte Carlo with variable spins

We investigate the inclusion of variable spins in electronic structure quantum Monte Carlo, with a focus on diffusion Monte Carlo with Hamiltonians that include spin-orbit interactions. Following our previous introduction of fixed-phase spin-orbit diffusion Monte Carlo, we thoroughly discuss the details of the method and elaborate upon its technicalities. We present a proof for an upper-bound property for complex nonlocal operators, which allows for the implementation of T-moves to ensure the variational property. We discuss the time step biases associated with our particular choice of spin representation. Applications of the method are also presented for atomic and molecular systems. We calculate the binding energies and geometry of the PbH and Sn2 molecules, as well as the electron affinities of the 6p row elements in close agreement with experiments.

Melton, Cody A.↗

Experimental Investigation of the System Nonmetallic Inclusion-Molten Steel-Refractory System at High Temperatures

In continuous casting, the buildup of particles in the flow control system is called clogging. Clogging may be caused by preexisting nonmetallic inclusions attached to the refractory wall, interrupting or disturbing the fluid flow conditions. The interfacial properties of the nonmetallic inclusion-molten steel-refractory system are believed to play a key role in the clogging tendency of selected steel grades in contact with ceramics. The combination of a high-temperature laser scanning confocal microscope (HT-LSCM), which is employed for in situ observation of inclusions’ behavior in the liquid steel or at the steel/ceramic interface, and a high-temperature drop shape analyzer (HT-DSA), which is utilized for contact angle measurements, enabled the investigation of reactions and interactions in the described system at experimental temperatures of approximately 1600 °C. The objective of this study was to develop a method to obtain qualitative information on the deposition of nonmetallic inclusions (NMIs) in the submerged entry nozzle (SEN) during casting. The behavior of solid NMIs from a calcium-treated steel at the interface between liquid steel and Al{sub 2}O{sub 3} or MgO was investigated by means of HT-LSCM. During the test evaluation, inclusions were found to separate at the steel/ceramic interface due to an attractive force. This force increased with the NMIs’ size as well as with the ceramic particle change. The HT-DSA provided contact angle data between molten steel and the ceramic used for implementation into the theoretical capillary force model. A clear correspondence between the estimated and calculated capillary forces was observed. The change in the wettability of the system, as induced by the change in the ceramic from MgO to Al{sub 2}O{sub 3}, showed a reduction of the attractive forces, indicating a weaker separation toward the SEN for the same inclusion type. This study confirmed the strong potential of wettability investigations to predict the clogging tendency of certain steel grades.

36 MATERIALS SCIENCE↗

A genetic metasomatic link between eclogitic and peridotitic diamond inclusions

Diamond inclusions sample the otherwise inaccessible archive of Earth’s deep interior. The geochemical and petrological diversity of diamond inclusions reflects either pre-metasomatic upper mantle heterogeneity or metasomatism coeval with diamond formation. We focus on the origin of lithospheric garnet and clinopyroxene inclusions by simulating metasomatic reactions between eclogitic fluids and mantle peridotites at 5 GPa, 1000 °C, and across a range of redox conditions (logƒO 2 = -1 to -6 ΔFMQ). Our results demonstrate that fluid-rock interaction can result in the formation of eclogitic, websteritic, and peridotitic silicates from a single fluid during a single diamond-forming metasomatic event. Ergo, the petrogenesis of diamond and their inclusions can be syngenetic, and the petrological diversity of diamond inclusions can reflect metasomatism coeval with diamond formation. Furthermore, during the metasomatism, refractory peridotite can be converted to fertile websterite which could become a pyroxenitic mantle source for oceanic basalts.

58 GEOSCIENCES↗

β-decay of magic nuclei: Beyond mean-field description

Nuclear β-decay plays an important role not only in nuclear physics but also in astrophysics. The widely used self-consistent Random Phase Approximation (RPA) models tend to overestimate the half-lives of magic nuclei. To overcome this problem, we go beyond the mean-field description and include the effects of particle-vibration coupling (PVC) on top of the RPA model. The β-decay half-lives of {sup 34}Si, {sup 68}Ni, {sup 78}Ni, and {sup 132}Sn are studied within this approach in the case of the Skyrme interaction SkM*. It is found that the low-lying Gamow-Teller (GT) strength is shifted downwards with the inclusion of the PVC effect, and as a consequence, the half-lives are reduced due to the increase of the phase space available for β-decay, which leads to a good agreement between theoretical and experimental lifetimes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Azimuthal anisotropy of jet particles in p-Pb and Pb-Pb collisions at $\sqrt{{\textrm{s}}_{\textrm{NN}}}$ = 5.02 TeV

The azimuthal anisotropy of particles associated with jets (jet particles) at midrapidity is measured for the first time in p-Pb and Pb-Pb collisions at $\sqrt{{\textrm{s}}_{\textrm{NN}}}$ = 5.02 TeV down to transverse momentum (p T ) of 0.5 GeV/c and 2 GeV/c, respectively, with ALICE. The results obtained in p-Pb collisions are based on a novel three-particle correlation technique. The azimuthal anisotropy coefficient v 2 in high-multiplicity p-Pb collisions is positive, with a significance reaching 6.8σ at low p T , and its magnitude is smaller than in semicentral Pb-Pb collisions. In contrast to the measurements in Pb-Pb collisions, the v 2 coefficient is also found independent of p T within uncertainties. Comparisons with the inclusive charged-particle v 2 and with AMPT calculations are discussed. The predictions suggest that parton interactions play an important role in generating a non-zero jet-particle v 2 in p-Pb collisions, even though they overestimate the reported measurement. These observations shed new insights on the understanding of the origin of the collective behaviour of jet particles in small systems such as p-Pb collisions, and provide significant stringent new constraints to models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Efficient numerical integration of thermal interaction rates

In many problems in particle cosmology, interaction rates are dominated by 2 ↔ 2 scatterings, or get a substantial contribution from them, given that 1 ↔ 2 and 1 ↔ 3 reactions are phase-space suppressed. We describe an algorithm to represent, regularize, and evaluate a class of thermal 2 ↔ 2 and 1 ↔ 3 interaction rates for general momenta, masses, chemical potentials, and helicity projections. A key ingredient is an automated inclusion of virtual corrections to 1 ↔ 2 scatterings, which eliminate logarithmic and double-logarithmic IR divergences from the real 2 ↔ 2 and 1 ↔ 3 processes. We also review thermal and chemical potential induced contributions that require resummation if plasma particles are ultrarelativistic.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Hadronic tau decays as new physics probes in the LHC era

We analyze the sensitivity of hadronic τ decays to nonstandard interactions within the model-independent framework of the standard model effective field theory. Both exclusive and inclusive decays are studied, using the latest lattice data and QCD dispersion relations. We show that there are enough theoretically clean channels to disentangle all the effective couplings contributing to these decays, with the τ → ππν τ channel representing an unexpected powerful new physics probe. We find that the ratios of nonstandard couplings to the Fermi constant are bound at the subpercent level. These bounds are complementary to the ones from electroweak precision observables and pp → τν τ measurements at the LHC. The combination of τ decay and LHC data puts tighter constraints on lepton universality violation in the gauge boson-lepton vertex corrections.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

An Integrated Multiscale Experimental-Numerical Analysis on Reconsolidation of Salt-Clay Mixture for Disposal of Heat-Generating Waste (Final NEUP Technical Report)

The overall purpose of this research is to improve understanding of THMC coupling effect on the reconsolidation of granular (or crushed) salt-clay mixture used for seal systems of shafts and drifts in salt repositories. This proposed work is partially motivated by the recent work on the Waste Isolation Pilot Plant (WIPP) that shows the promising sealing capability of clay-salt mixture compared to crushed salt. In particular, primary emphasis is to develop a fully integrated multiscale experiment-numerical study to determine and explain what leads to the superior sealing ability of the clay-salt mixture. These research activities are designed to seek further understanding of (1) why clay additives may enhance the fluid trapping and (2) whether this flow barrier effect may prevail under different combinations of temperature, confining pressure, deviatoric stress and other foreseeable environmental factors. If successful, this enhanced flow trapping ability of the seal provides significant improvement to the seal and repository performance and therefore make the repository safer in the long-term. The experiment component includes microstructural investigation and macroscopic tests on a reconsolidated salt-clay mixture. In the microstructural study, the goal is to (1) characterize microscopic distributions of distinct phases (e.g., clay, salt crystal boundaries, trapped brine, and pore) to examine the connectivity of the pore network inside the salt-clay mixture with different amounts of clay additive and moisture content and (2) analyze multiscale imaging data to reconstruct the polycrystalline microstructures for numerical simulations. Meanwhile, macroscopic tests are performed to analyze how clay alters the failure/creep mechanisms in the salt-clay mixture. Microscopic and macroscopic experimental observations will both be used to calibrate and validate a multiscale model that explicitly simulates the capillary and multiphase flow in the connected pores and the deformation due to the presence of intra-crystalline brine at the pore scale via a new polyhedral discrete element–lattice Boltzmann method (DEM-LBM) coupling model. The pore-scale simulations are homogenized via an upscaling procedure that converts pore-scale information (e.g. force exerted on grain boundary, sliding, pressure-solution) to continuum measures (e.g. Cauchy stress, Darcy’s flow) at each integration point in the macroscopic multiphase TMHC model. This multiscale scheme will allow coupling be- tween high-fidelity simulations of brine-salt-clay interaction and the macroscopic TMHC model. The multiscale model helps the understanding of how the trapped brine inclusion affects the pressure-solution mechanism with the presence of clay and moisture. This work brings new insight into the sealing capacity of salt-clay mixture under elevated temperature over a long period of time - a key to evaluating the potential of salt-clay mixture usage for salt repositories.

42 ENGINEERING↗

Neutron spin structure with polarized deuterons and spectator proton tagging at EIC

The neutron's deep-inelastic structure functions provide essential information for the flavor separation of the nucleon parton densities, the nucleon spin decomposition, and precision studies of QCD phenomena in the flavor-singlet and nonsinglet sectors. Thus, traditional inclusive measurements on nuclear targets are limited by dilution from scattering on protons, Fermi motion and binding effects, final-state interactions, and nuclear shadowing at x << 0.1. An Electron-Ion Collider (EIC) would enable next-generation measurements of neutron structure with polarized deuteron beams and detection of forward-moving spectator protons over a wide range of recoil momenta (0 < pR << several 100 MeV in the nucleus rest frame). The free neutron structure functions could be obtained by extrapolating the measured recoil momentum distributions to the on-shell point. The method eliminates nuclear modifications and can be applied to polarized scattering, as well as to semi-inclusive and exclusive final states. We review the prospects for neutron structure measurements with spectator tagging at EIC, the status of R&D efforts, and the accelerator and detector requirements.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Polarized light ions and spectator nucleon tagging at EIC

The neutron's deep-inelastic structure functions provide essential information for the flavor separation of the nucleon parton densities, the nucleon spin decomposition, and precision studies of QCD phenomena in the flavor-singlet and nonsinglet sectors. Traditional inclusive measurements on nuclear targets are limited by dilution from scattering on protons, Fermi motion and binding effects, final-state interactions, and nuclear shadowing at x ll 0.1. An Electron-Ion Collider (EIC) would enable next-generation measurements of neutron structure with polarized deuteron beams and detection of forward-moving spectator protons over a wide range of recoil momenta (0 < p(R) < several 100MeV in the nucleus rest frame). The free neutron structure functions could be obtained by extrapolating the measured recoil momentum distributions to the on-shell point. The method eliminates nuclear modifications and can be applied to polarized scattering, as well as to semi-inclusive and exclusive final states. We review the prospects for neutron structure measurements with spectator tagging at EIC, the status of R&D efforts, and the accelerator and detector requirements.

Guzey, Vadim↗

Simplified Models for Dark Matter and Missing Energy Searches at the LHC

The study of collision events with missing energy as searches for the dark matter (DM) component of the Universe are an essential part of the extensive program looking for new physics at the LHC. Given the unknown nature of DM, the interpretation of such searches should be made broad and inclusive. This report reviews the usage of simplified models in the interpretation of missing energy searches. We begin with a brief discussion of the utility and limitation of the effective field theory approach to this problem. The bulk of the report is then devoted to several different simplified models and their signatures, including s-channel and t-channel processes. A common feature of simplified models for DM is the presence of additional particles that mediate the interactions between the Standard Model and the particle that makes up DM. We consider these in detail and emphasize the importance of their inclusion as final states in any coherent interpretation. We also review some of the experimental progress in the field, new signatures, and other aspects of the searches themselves. We conclude with comments and recommendations regarding the use of simplified models in Run-II of the LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Lattice model of linear telechelic polymer melts. I. Inclusion of chain semiflexibility in the lattice cluster theory

The lattice cluster theory (LCT) for the thermodynamics of polymer systems has recently been reformulated to treat strongly interacting self-assembling polymers composed of fully flexible linear telechelic chains [J. Dudowicz and K. F. Freed, J. Chem. Phys. 136, 064902 (2012)]. Here, we further extend the LCT for linear telechelic polymer melts to include a description of chain semiflexibility, which is treated by introducing a bending energy penalty whenever a pair of consecutive bonds from a single chain lies along orthogonal directions. An analytical expression for the Helmholtz free energy is derived for the model of semiflexible linear telechelic polymer melts. The extension provides a theoretical tool for investigating the influence of chain stiffness on the thermodynamics of self-assembling telechelic polymers, and for further exploring the influence of self-assembly on glass formation in such systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Theory of Surrogate Nuclear and Atomic Reactions with Three Charged Particles in the Final State Proceeding Through a Resonance in the Intermediate Subsystem

Within a few-body formalism, we develop a general theory of surrogate nuclear and atomic reactions with excitation of a resonance in the intermediate binary subsystem leading to three charged particles in the final state. Additionally, the Coulomb interactions between the spectator and the resonance in the intermediate state and between the three particles in the final state are taken into account. Final-state three-body Coulomb multiple-scattering effects are accounted for using the formalism of the three-body Coulomb asymptotic states based on the work published by one of the authors (A.M.M.) under the guidance of L. D. Faddeev. The formalism of the three-body Coulomb asymptotic states (CAS) was used to calculate the reaction amplitudes with three charged particles in the final state. An expression is derived for the triply differential cross section. It can be used for investigation of the Coulomb effects on the resonance line shape as well as the energy dependence of the cross section. In conclusion, we find that simultaneous inclusion of the Coulomb effects in the intermediate and final state decreases the effect of the final-state Coulomb interactions on the triply differential cross section.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Measuring the neutrino-oxygen neutral current quasielastic cross section using the accelerator neutrino neutron interaction experiment

The Accelerator Neutrino Neutron Interaction Experiment (ANNIE) is a 26-ton gadolinium-doped water Cherenkov detector located on-axis to Fermilab’s Booster Neutrino Beam (BNB). ANNIE is uniquely positioned to perform high-statistics measurements of neutrino-nucleus interactions in water, benefiting from a large neutrino flux due to a short (100-meter) baseline. A central focus of ANNIE’s physics program is the measurement of both charged current (CC) and neutral current (NC) cross sections on water, including neutral current quasielastic (NCQE) and CC-inclusive channels. The NCQE measurement is particularly critical for constraining uncertainties in rare-event searches such as the Diffuse Supernova Neutrino Background (DSNB), where atmospheric $\nu$NCQE interactions constitute a significant and poorly constrained background. This dissertation presents a measurement of the flux-averaged neutrino-oxygen neutral current quasielastic ($\nu$NCQE) cross section using $2.573 \times 10^{20}$~POT of BNB exposure from the 2022 and 2023 beam years. The $\nu$NCQE interaction is identified through the primary $\gamma$-rays produced by nuclear de-excitation of the residual $^{15}$N$^*$ or $^{15}$O$^*$ nucleus following nucleon knockout from $^{16}$O. A dedicated Monte Carlo (MC) re-tuning campaign was conducted using an americium-beryllium (AmBe) calibration source, Michel electrons from stopped muons, and throughgoing dirt muons originating upstream of the detector. This multi-sample approach provided a wide-ranging $\mathcal{O}(\text{MeV})$--$\mathcal{O}(\text{GeV})$ dataset for tuning the simulated detector response, which was subsequently validated against AmBe neutron and Michel electron data for use in the $\nu$NCQE analysis. A dedicated laser calibration campaign was carried out to reduce timing uncertainties across the PMT system, enabling reconstruction of the BNB bunch substructure with sufficient resolution to serve as a background rejection tool. By selecting events in-time with individual neutrino bunches, beam-correlated $\nu$NCQE events are separated from diffuse and accelerator-induced backgrounds, notably skyshine neutrons and externally-originating events, that would otherwise dominate traditional charge-based selections within a small-scale, surface-level, short-baseline detector. A data-driven estimation of the skyshine neutron and external background rates was performed and incorporated into the systematic uncertainty budget. The flux-averaged $\nu$NCQE cross section on oxygen is measured to be $1.57 \pm 0.06\,(\text{stat.})$ $^{+0.91}_{-0.67}\,(\text{syst.})$ $\times 10^{-38}\ \text{cm}^{2}$. A full systematic budget is constructed by propagating uncertainties in the secondary hadronic interaction modeling, background cross section normalizations, detector response, neutrino flux, and the primary $\gamma$-ray emission probabilities from oxygen nuclear de-excitation. An idealized de-excitation model, constructed from existing measurements in the literature is developed to benchmark the predictions of the \textsc{GENIE} event generator. A comparison reveals that \textsc{GENIE} systematically overpredicts the primary $\gamma$-ray emission probability from oxygen de-excitation by a factor of $1.49\times$ for $E_\gamma > 6$~MeV and $3.07\times$ in the $3$--$6$~MeV band. This comparison motivates the dominant systematic uncertainty in this analysis, where a conservative uncertainty of $^{+39.9\%}_{-0\%}$ on the primary $\gamma$-ray signal prediction is assigned. The ANNIE result is consistent with and complementary to existing flux-averaged $\nu$NCQE cross section measurements from T2K and Super-Kamiokande, providing an independent measurement with a different detector, neutrino beam, and analysis methodology. Looking ahead, an upgrade to the ANNIE DAQ infrastructure enabling continuous extended readout will allow a complementary $\nu$NCQE neutron multiplicity measurement, directly relevant to constraining the NCQE background in DSNB searches, competitive with the recent T2K measurement at SK-Gd. The planned Super-SANDI upgrade, deploying a large Water-based Liquid Scintillator (WbLS) volume, will further extend ANNIE's reach to hadronic final states and exclusive NC channels, and enable joint measurements with liquid argon detectors sharing the BNB beamline ahead of DUNE and Hyper-Kamiokande.

Doran, Steven [Iowa State U.]↗

Quantum simulation of boson-related Hamiltonians: techniques, effective Hamiltonian construction, and error analysis

Elementary quantum mechanics proposes that a closed physical system consistently evolves in a reversible manner. However, control and readout necessitate the coupling of the quantum system to the external environment, subjecting it to relaxation and decoherence. Consequently, system-environment interactions are indispensable for simulating physically significant theories. A broad spectrum of physical systems in condensed-matter and high-energy physics, vibrational spectroscopy, and circuit and cavity QED necessitates the incorporation of bosonic degrees of freedom, such as phonons, photons, and gluons, into optimized fermion algorithms for near-future quantum simulations. In particular, when a quantum system is surrounded by an external environment, its basic physics can usually be simplified to a spin or fermionic system interacting with bosonic modes. Nevertheless, troublesome factors such as the magnitude of the bosonic degrees of freedom typically complicate the direct quantum simulation of these interacting models, necessitating the consideration of a comprehensive plan. This strategy should specifically include a suitable fermion/boson-to-qubit mapping scheme to encode sufficiently large yet manageable bosonic modes, and a method for truncating and/or downfolding the Hamiltonian to the defined subspace for performing an approximate but highly accurate simulation, guided by rigorous error analysis. In this pedagogical tutorial review, we aim to provide such an exhaustive strategy, focusing on encoding and simulating certain bosonic-related model Hamiltonians, inclusive of their static properties and time evolutions. Specifically, we emphasize two aspects: (1) the discussion of recently developed quantum algorithms for these interacting models and the construction of effective Hamiltonians, and (2) a detailed analysis regarding a tightened error bound for truncating the bosonic modes for a class of fermion-boson interacting Hamiltonians.

bosonic Hamiltonian↗