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At least 217 records · Page 12

Thermodynamics of order and randomness in dopant distributions inferred from atomically resolved imaging

Abstract Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with strong correlations, either in electronic behavior or chemical segregation. In these cases, the details of atomic arrangements are generally not explored and analyzed. The knowledge of the generative physics and chemistry of the material can obviate this problem, since defect configuration libraries as stochastic representation of atomic level structures can be generated, or parameters of mesoscopic thermodynamic models can be derived. To obtain such information for improved predictions, we use data from atomically resolved microscopic images that visualize complex structural correlations within the system and translate them into statistical mechanical models of structure formation. Given the significant uncertainties about the microscopic aspects of the material’s processing history along with the limited number of available images, we combine model optimization techniques with the principles of statistical hypothesis testing. We demonstrate the approach on data from a series of atomically-resolved scanning transmission electron microscopy images of Mo x Re 1- x S 2 at varying ratios of Mo/Re stoichiometries, for which we propose an effective interaction model that is then used to generate atomic configurations and make testable predictions at a range of concentrations and formation temperatures.

25 ENERGY STORAGE↗

Measurement of Piplus - Argon Absorption and Charge Exchange Interactions Using Protodune-sp

ProtoDUNE-SP is a prototype detector for the upcoming Deep Underground Neutrino Experiment (DUNE). It is a Liquid Argon Time Projection Chamber (LArTPC) with a similar configuration to DUNE's detector, and is designed to provide a test-bed for the future experiment. In addition to serving as a prototype, its 0.3 - 7 GeV/ c charged particle beam line provided the ability to perform physics measurements of pions, protons, kaons, muons, and electrons. Importantly, the LArTPC allowed for the measurement of hadronic interactions on argon nuclei.Pions are often present in the final state of neutrino interactions in the energy range of DUNE's neutrino beam. These particles can undergo various types of interactions with argon nuclei in the detector, and this can interfere with the characterization of neutrino interactions in DUNE's far detector. The rate of these so-called secondary interactionswill be accounted for using Monte Carlo simulation of neutrino interactions. Measurements of secondary interaction rates provide necessary data which can be used to estimate and propagate uncertainties or provide tunes of the secondary interaction model used within DUNE's experimental simulation.This analysis provides a simultaneous measurement of the piplus - Ar absorption and charge exchange cross sections using 1 GeV/ c piplus data taken by ProtoDUNE-SP during its initial run period in Fall 2018. This is one of the first hadronic interaction measurements provided by ProtoDUNE-SP. It is also the first piplus - Ar absorption measurement in 20 years and the first ever piplus - Ar charge exchange measurement.Read

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Measurement of three-dimensional inclusive muon-neutrino charged-current cross sections on argon with the MicroBooNE detector

We report the measurement of the triple-differential cross section d 3 σ/dE vis d cos(θ μ )dP μ for inclusive muon-neutrino charged-current scattering on argon. This measurement utilizes data from 6.4 x 10 20 protons on target of exposure collected using the MicroBooNE liquid argon time projection chamber located along the Fermilab Booster Neutrino Beam with a mean neutrino energy of approximately 0.8 GeV. The mapping from reconstructed kinematics to truth quantities is validated within uncertainties by comparing the distribution of reconstructed hadronic energy in data to that of the model prediction in different muon scattering angle bins after applying a conditional constraint from the muon momentum distribution in data. The success of this validation provides confidence that the energy transfer in the MicroBooNE detector is well-modeled within simulation uncertainties, enabling a reliable unfolding to a triple-differential cross section defined at the nominal neutrino flux over muon momentum, muon scattering angle, and visible neutrino energy. This validation not only supports accurate cross-section extraction, but also establishes a critical foundation for tuning interaction models used in future neutrino oscillation measurements. The unfolded measurement covers an extensive phase space, providing a wealth of information useful for future liquid argon time projection chamber experiments measuring neutrino oscillations. Comparisons against a number of commonly used model predictions are included and their performance in different parts of the available phase-space is discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Probing interspecies metabolic interactions within a synthetic binary microbiome using genome-scale modeling

Metabolic interactions within a microbial community play a key role in determining the structure, function, and composition of the community. However, due to the complexity and intractability of natural microbiomes, limited knowledge is available on interspecies interactions within a community. In this work, using a binary synthetic microbiome, a methanotroph-photoautotroph (M-P) coculture, as the model system, we examined different genome-scale metabolic modeling (GEM) approaches to gain a better understanding of the metabolic interactions within the coculture, how they contribute to the enhanced growth observed in the coculture, and how they evolve over time. Using batch growth data of the model M-P coculture, we compared three GEM approaches for microbial communities. Two of the methods are existing approaches: SteadyCom, a steady state GEM, and dynamic flux balance analysis (DFBA) Lab, a dynamic GEM. We also proposed an improved dynamic GEM approach, DynamiCom, for the M-P coculture. SteadyCom can predict the metabolic interactions within the coculture but not their dynamic evolutions; DFBA Lab can predict the dynamics of the coculture but cannot identify interspecies interactions. DynamiCom was able to identify the cross-fed metabolite within the coculture, as well as predict the evolution of the interspecies interactions over time. A new dynamic GEM approach, DynamiCom, was developed for a model M-P coculture. Constrained by the predictions from a validated kinetic model, DynamiCom consistently predicted the top metabolites being exchanged in the M-P coculture, as well as the establishment of the mutualistic N-exchange between the methanotroph and cyanobacteria. The interspecies interactions and their dynamic evolution predicted by DynamiCom are supported by ample evidence in the literature on methanotroph, cyanobacteria, and other cyanobacteria-heterotroph cocultures.

59 BASIC BIOLOGICAL SCIENCES↗

Neutrons in MINERvA and the Antineutrino Multi-Neutron Production Cross Section

Neutrinos are among a handful of particles in the Standard Model of particle physics whose properties have not yet been fully measured. Neutrino oscillations, discovered in the late 1990s, still have yet to be fully characterized. Early evidence suggests that neutrinos and antineutrinos may undergo neutrino oscillations differently. So, multiple collaborations are building and operating kTon-scale particle detectors to try to measure this CP violation in the neutrino sector of the Standard Model. Measuring neutrino and antineutrino energies is essential to characterizing oscillation phenomena. But neutrons interfere with (anti)neutrino energy measurements because they are hard to detect in (anti)neutrino detectors. Furthermore, there are very few measurements of neutrons produced by (anti)neutrinos in the energy range of interest to accelerator-based oscillation experiments. The MINERvA collaboration initially tried to fill this gap by measuring the rate of neutron-induced activity i n plastic. The data deviated significantly from leading model predictions, but it could not be determined which models needed to be tuned. MINERvA’s first neutron counting result also cannot be compared to future models because it was not suitable for unsmearing. This thesis first expands upon MINERvA’s first foray into neutron detection at higher antineutrino energy. Neutron detection efficiency is enhanced by advances in analysis algorithms. Then, an unsmeared cross section for producing two or more neutrons is measured. Existing antineutrino interaction models again over-predict the rate of neutron production by antineutrinos. Preliminary neutron production rate measurements in MINERvA’s iron and lead targets suggest that models are also over-predicting neutron production in heavier nuclei.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

3D-Reconstruction of Tau Neutrinos in LArTPC Detectors

The Deep Underground Neutrino Experiment (DUNE) is a next-generation neutrino experiment currently under construction. DUNE will consist of two high-resolution neutrino interaction imaging detectors exposed to the world’s most intense neutrino beam, with the Near Detector at Fermilab and the Far Detector 1,300 km away in the Sanford Underground Research Facility in South Dakota, US. The high statistics and excellent resolution capabilities of DUNE's $^{40}$Ar detector will allow us to make precision studies of oscillation parameters capable of searching for CP violation in the lepton sector, testing interaction models, and studying phenomena that have until now, seemed too complex to measure, like $\nu_\tau$ detection and therefore, providing the completion of the 3-flavor neutrino paradigm. Knowledge of the $\nu_\tau$ detection can impact a broad spectrum of open questions. These include searching for non-standard neutrino interactions, constraining the unitarity of the PMNS matrix, searching for sterile neutrinos, and studying neutrino interactions. In the case of LArTPC data, the detector hits can be considered nodes in a graph, and the edges represent the spatial and temporal relationships between them. By using graph neural networks, it is possible to exploit these relationships and improve the accuracy of particle identification and reconstruction. During my presentation and specifically for tau neutrino reconstruction, I will show the effectiveness and reliability of our in-house developed graph neural network (GNN), NuGraph. This GNN classifies detector hits based on the particle type responsible for their production, assuring that the system accurately identifies and categorizes information based on its unique characteristics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Measurement of Multi-Proton Zero Pion Final States with the NuMI Neutrino Beam at ICARUS

Evidence suggests that charge-parity (CP) symmetry, or the principle that matter and antimatter must obey the same physics, might be violated in neutrino flavor mixing. The next-generation long-baseline experiment DUNE is designed to confirm whether or not neutrinos oscillate differently from antineutrinos. The magnitude of systematic uncertainties contributing to current long-baseline oscillation measurements, if left unimproved, is enough to jeopardize DUNE's ability to measure CP violation. Neutrino cross section measurements on argon targets are an essential input for improving neutrino interaction modelling and reducing the systematic uncertainties before DUNE turns on. The ICARUS experiment at Fermilab is well suited perform such measurements due to the NuMI neutrino beam providing neutrinos at the same energy as DUNE's first oscillation maximum. This work presents a measurement of muon neutrino charged-current interactions with multiple energetic protons and zero final state mesons in ICARUS. Multi-proton topologies are sensitive to contributions from two-particle two hole effects as well as resonant pion production and subsequent absorption via final state interactions (FSI) within the argon nucleus. Single-differential cross sections are measured in lab-frame opening angles and transverse kinematic imbalance variables, characterizing the initial sate momentum sharing between correlated nucleons and strength of FSI in argon.

Smedley, John [Rochester U.] (ORCID:00000002848611↗

Emulating ab initio computations of infinite nucleonic matter

We construct efficient emulators for the computation of the infinite nuclear matter equation of state. These emulators are based on the subspace-projected coupled-cluster method for which we here develop a new algorithm called small-batch voting to eliminate spurious states that might appear when emulating quantum many-body methods based on a non-Hermitian Hamiltonian. The efficiency and accuracy of these emulators facilitate a rigorous statistical analysis within which we explore nuclear matter predictions for > 10 6 different parametrizations of a chiral interaction model with explicit Δ -isobars at next-to-next-to leading order. Constrained by nucleon-nucleon scattering phase shifts and bound-state observables of light nuclei up to He 4 , we use history matching to identify nonimplausible domains for the low-energy coupling constants of the chiral interaction. Within these domains we perform a Bayesian analysis using sampling and importance resampling with different likelihood calibrations and study correlations between interaction parameters, calibration observables in light nuclei, and nuclear matter saturation properties. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Competitive Metabolism of Polycyclic Aromatic Hydrocarbons (PAHs): An Assessment Using In Vitro Metabolism and Physiologically Based Pharmacokinetic (PBPK) Modeling

Humans are routinely exposed to complex mixtures such as polycyclic aromatic hydrocarbons (PAHs) rather than to single compounds, as are often assessed for hazards. Cytochrome P450 enzymes (CYPs) metabolize PAHs, and multiple PAHs found in mixtures can compete as substrates for individual CYPs (e.g., CYP1A1, CYP1B1, etc.). The objective of this study was to assess competitive inhibition of metabolism of PAH mixtures in humans and evaluate a key assumption of the Relative Potency Factor approach that common human exposures will not cause interactions among mixture components. To test this objective, we co-incubated binary mixtures of benzo[a]pyrene (BaP) and dibenzo[def,p]chrysene (DBC) in human hepatic microsomes and measured rates of enzymatic BaP and DBC disappearance. We observed competitive inhibition of BaP and DBC metabolism and measured inhibition coefficients (K i ), observing that BaP inhibited DBC metabolism more potently than DBC inhibited BaP metabolism (0.061 vs. 0.44 µM K i , respectively). We developed a physiologically based pharmacokinetic (PBPK) interaction model by integrating PBPK models of DBC and BaP and incorporating measured metabolism inhibition coefficients. The PBPK model predicts significant increases in BaP and DBC concentrations in blood AUCs following high oral doses of PAHs (≥100 mg), five orders of magnitude higher than typical human exposures. We also measured inhibition coefficients of Supermix-10, a mixture of the most abundant PAHs measured at the Portland Harbor Superfund Site, on BaP and DBC metabolism. We observed similar potencies of inhibition coefficients of Supermix-10 compared to BaP and DBC. Overall, results of this study demonstrate that these PAHs compete for the same enzymes and, at high doses, inhibit metabolism and alter internal dosimetry of exposed PAHs. This approach predicts that BaP and DBC exposures required to observe metabolic interaction are much higher than typical human exposures, consistent with assumptions used when applying the Relative Potency Factor approach for PAH mixture risk assessment.

54 ENVIRONMENTAL SCIENCES↗

Designing a quantum-accurate machine-learning potential to enable large-scale simulations of deuterium under shock

Large-scale molecular dynamics of deuterium under shock can elucidate kinetic processes vital to the target design in inertial confinement fusion and high-energy-density experiments. However, modeling the complex evolution of this material from an insulating molecular state at ambient pressure to an ionized, atomic fluid under strong shock is beyond the capability of simple pair and even bond order potentials. We thus train a quantum-accurate and broadly transferable machine-learning interatomic potential for deuterium using the Chebyshev Interaction Model for Efficient Simulations framework. We show that due to an improved description of the molecular-to-atomic transition, our model is able to better reproduce the ab initio equation of state, radial distribution functions, and principal Hugoniot than bond order potentials. This represents an important step toward large-scale quantum-accurate and nonequilibrium simulations of complicated systems under dynamic changes including phase transitions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Development of a Transferable Density-Functional Tight-Binding Model for Organic Molecules at the Water/Platinum Interface

A computationally efficient and transferable approach for modeling reactions at metal/water interfaces could significantly accelerate our understanding and ultimately the development of new catalytic transformations, particularly in the context of the emerging field of biomass conversion. Here, we present a parametrization of Pt–X (X = H, O, C) density-functional tight-binding (DFTB) for addressing this need. We first constructed Pt–H, Pt–O, and Pt–C repulsive potential splines. These pairwise parameters were then augmented to include many-body interactions using the Chebyshev Interaction Model for Efficient Simulation (ChIMES). We compare the geometrical and energetic performances of both DFTB and DFTB/ChIMES methods with DFT reference data across a variety of organic molecules at the platinum surface from nanoparticles to single-crystal surfaces. DFTB shows limited transferability between extended crystal surfaces and small nanoparticles. This transferability is significantly improved through the introduction of three-body interactions with Pt in DFTB/ChIMES, which provides consistent results across various systems, with reductions in the RMSD from around 30 kcal/mol in DFTB to around 10 kcal/mol. We demonstrate the stability and reliability of the obtained parameters by performing metadynamic simulations for the adsorption of phenol on Pt(111). We observe that DFTB itself is undersolvating the surface, leading to only one or two chemisorbed water molecules in a c(4 × 6) unit cell. In contrast, DFTB/ChIMES leads to a coverage of about 0.5 ML and successfully captures the chemisorbed mode of phenol at both the solid/liquid and the solid/gas interfaces. Furthermore, in agreement with experimental measurements, the adsorption at the solid/liquid interface is significantly weaker than that at the solid/gas interface. As a result, we highlight that even with DFTB, where we can accumulate dynamics for more than 1 ns for a given system, the simulations are not fully converged.

Adsorption↗

Programmable Heisenberg interactions between Floquet qubits

Abstract The trade-off between robustness and tunability is a central challenge in the pursuit of quantum simulation and fault-tolerant quantum computation. In particular, quantum architectures are often designed to achieve high coherence at the expense of tunability. Many current qubit designs have fixed energy levels and consequently limited types of controllable interactions. Here by adiabatically transforming fixed-frequency superconducting circuits into modifiable Floquet qubits, we demonstrate an XXZ Heisenberg interaction with fully adjustable anisotropy. This interaction model can act as the primitive for an expressive set of quantum operations, but is also the basis for quantum simulations of spin systems. To illustrate the robustness and versatility of our Floquet protocol, we tailor the Heisenberg Hamiltonian and implement two-qubit iSWAP, CZ and SWAP gates with good estimated fidelities. In addition, we implement a Heisenberg interaction between higher energy levels and employ it to construct a three-qubit CCZ gate, also with a competitive fidelity. Our protocol applies to multiple fixed-frequency high-coherence platforms, providing a collection of interactions for high-performance quantum information processing. It also establishes the potential of the Floquet framework as a tool for exploring quantum electrodynamics and optimal control.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Preliminary Plan to Inform Testing of a Heat Exchanger Test Article

This report presents a preliminary plan to guide the qualification testing of advanced heat exchanger (HX) components for nuclear-to-industrial heat transfer applications. The objective is to establish a defensible, physics-based methodology that integrates computational modeling, targeted experimentation, and in-service inspection considerations to demonstrate component performance and reliability under representative reactor conditions. The analysis identifies Sodium-cooled Fast Reactor (SFR) and High-Temperature Gas-cooled Reactor (HTGR) systems as reference configurations in terms of temperature, pressure, and chemical environment. Within these operating envelopes, dominant degradation mechanisms— including creep–fatigue interaction, flow-induced vibration, corrosion, and diffusion-bond deterioration—were evaluated to define test requirements. A comprehensive computationalexperimental framework is proposed to support life prediction and qualification activities. The framework couples high-fidelity structural-mechanics, thermal-hydraulic, and fluid-structure interaction models with accelerated degradation testing to produce a traceable linkage between microstructural evolution, mechanical performance, and remaining useful life (RUL). The approach adheres to established Verification, Validation, and Uncertainty Quantification (VVUQ) standards (ASME V&V 10/20; NUREG-2152) and incorporates a digital-twin architecture for continuous model refinement through data assimilation. The plan further outlines testing methodologies, including pre-test analyses, test-loop design parameters, and sensor placement strategies that maximize information yield while maintaining mechanistic fidelity. Complementary sections describe in-service inspection (ISI), on-line monitoring (OLM), and structural-health-monitoring (SHM) techniques applicable to compact HX geometries typical of advanced reactors. Collectively, these activities establish the technical foundation for demonstrating 40-60-year equivalent service life of advanced heat exchangers in support of the U.S. Department of Energy’s Advanced Reactor and Integrated Energy Systems programs. The forthcoming phase will execute the defined pre-test analyses, initiate hardware fabrication, and implement the integrated testing campaign to validate the proposed qualification methodology.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

The RAM-SCB model and its applications to advance space weather forecasting

Energetic particle fluxes that are part of the Earth’s ring current and radiation belts can intensify significantly during space weather events like geomagnetic storms and could cause severe damage to satellite-based technologies. Understanding the physical processes that control their dynamics and improving our capability for their prediction is thus extremely important. In the context of space weather applications and user needs, this paper provides a brief description of our kinetic ring current-atmosphere interactions model with self-consistent magnetic field (RAM-SCB) and its further extension to implement a self-consistent electric (E) field. Specific examples that demonstrate RAM-SCB capabilities and limitations to reproduce the near-Earth space weather environment are given. In this paper, the current status of RAM-SCB is assessed and plans for its further improvement are discussed.

79 ASTRONOMY AND ASTROPHYSICS↗

A = 3 ( e , e ' ) x B ≥ 1 cross-section ratios and the isospin structure of short-range correlations

We study the relation between measured high-x B , high-Q 2 , helium-3 to tritium, (e,e') inclusive-scattering cross-section ratios and the relative abundance of high-momentum neutron-proton (np) and proton-proton (pp) short-range correlated (SRC) nucleon pairs in three-body (A=3) nuclei. In this study, analysis of this data using a simple pair-counting cross-section model suggested a much smaller np/pp ratio than previously measured in heavier nuclei, questioning our understanding of A=3 nuclei and, by extension, all other nuclei. Here we examine this finding using spectral-function-based cross-section calculations, with both an ab initio A=3 spectral function and effective Generalized Contact Formalism (GCF) spectral functions using different nucleon-nucleon interaction models. The ab initio calculation agrees with the data, showing good understanding of the structure of A=3 nuclei. An 8% uncertainty on the simple pair-counting model, as implied by the difference between it and the ab initio calculation, gives a factor of 5 uncertainty in the extracted np/pp ratio. Thus we see no evidence for the claimed "unexpected structure in the high-momentum wavefunction for hydrogen-3 and helium-3."

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Reduced‐Order Probabilistic Emulation of Physics‐Based Ring Current Models: Application to RAM‐SCB Particle Flux

Abstract In this work, we address the computational challenge of large‐scale physics‐based simulation models for the ring current. Reduced computational cost allows for significantly faster than real‐time forecasting, enhancing our ability to predict and respond to dynamic changes in the ring current, valuable for space weather monitoring and mitigation efforts. Additionally, it can also be used for a comprehensive investigation of the system. Thus, we aim to create an emulator for the Ring current‐Atmosphere interactions Model with Self‐Consistent magnetic field (RAM‐SCB) particle flux that not only improves efficiency but also facilitates forecasting with reliable estimates of prediction uncertainties. The probabilistic emulator is built upon the methodology developed by Licata and Mehta (2023), https://doi.org/10.1029/2022sw003345 . A novel discrete sampling is used to identify 30 simulation periods over 20 years of solar and geomagnetic activity. Focusing on a subset of particle flux, we use Principal Component Analysis for dimensionality reduction and Long Short‐Term Memory (LSTM) neural networks to perform dynamic modeling. Hyperparameter space was explored extensively resulting in about 5% median symmetric accuracy across all data sets for one‐step dynamic prediction. Using a hierarchical ensemble of LSTMs, we have developed a reduced‐order probabilistic emulator (ROPE) tailored for time‐series forecasting of particle flux in the ring current. This ROPE offers accurate predictions of omnidirectional flux at a single energy with no pitch angle information, providing robust predictions on the test set with an error score below 11% and calibration scores under 8% with bias under 2% providing a significant speed up as compared to the full RAM‐SCB run.

79 ASTRONOMY AND ASTROPHYSICS↗

Extending JuTrack’s capabilities to the FRIB accelerator to enhance online modeling

JuTrack is a Julia-based accelerator modeling and tracking package that utilizes compiler-level automatic differentiation (AD) to enable fast and accurate derivative calculations. While JuTrack provides a solid foundation for beam dynamics simulations, its capabilities must be extended to support the Facility for Rare Isotopes (FRIB) linac. This includes modeling heavy-ion linac accelerator components such as the liquid-lithium charge stripper, which facilitates efficient acceleration by remove electrons from heavy isotopes, and incorporating multi-charge state acceleration tracking, which allows for charge-dependent beam dynamics. These extensions address challenges such as the beam matching and optimization of multi charge state through various accelerating structures and beam-material interaction modeling while maintaining the auto differentiation capability. This work focuses on adapting JuTrack to incorporate these elements, enhancing its online modeling abilities. We present modifications to JuTrack’s framework and demonstrate their performance in FRIB simulations.

Accelerator Physics↗

1/4 is the new 1/2 when topology is intertwined with Mottness

In non-interacting systems, bands from non-trivial topology emerge strictly at half-filling and exhibit either the quantum anomalous Hall or spin Hall effects. Here we show using determinantal quantum Monte Carlo and an exactly solvable strongly interacting model that these topological states now shift to quarter filling. A topological Mott insulator is the underlying cause. The peak in the spin susceptibility is consistent with a possible ferromagnetic state at T = 0. The onset of such magnetism would convert the quantum spin Hall to a quantum anomalous Hall effect. While such a symmetry-broken phase typically is accompanied by a gap, we find that the interaction strength must exceed a critical value for this to occur. Hence, we predict that topology can obtain in a gapless phase but only in the presence of interactions in dispersive bands. These results explain the recent quarter-filled quantum anomalous Hall effects seen in moiré systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗