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At least 541 records · Page 30

A comprehensive numerical investigation on spray models for Direct-Injection Spark-Ignition engines

Gasoline direct-injection spark-ignition (DISI) engines generate a large portion of their unburned hydrocarbon (UHC) and soot emissions during the cold-start phase. A predictive computational fluid dynamics (CFD) modeling framework can be used to understand the physical processes that characterize fuel spray evolution and fuel-film formation at cold start conditions, which can help to reduce engine-out particulate emissions. This study systematically evaluated spray submodels and developed a set of simulation best practices for physical-numerical submodels with the goal of enabling accurate simulations of liquid spray behavior in a DISI engine. Three comprehensive experimental datasets containing free-spray projected liquid volume (PLV), liquid volume fraction (LVF), and near-field X-ray radiography data were used to validate the simulation results and evaluate the spray submodels. Systematic analysis delved into injected parcel distribution, droplet collision, spray breakup, and evaporation via a detailed assessment of the relevant spray submodels. Moreover, the effects of turbulence models and the initial turbulent flow properties on the liquid spray evolution were examined. Based on extensive calibration efforts, a set of simulation best practices for the free spray was developed and validated against the PLV/LVF data. Simulation results indicated that the uniform distribution for parcel initialization, coupled with appropriate droplet collision submodels, provides an improved spray morphology compared to the cluster distribution. The findings also underscored the importance of calibrating the Kelvin-Helmholtz Rayleigh-Taylor (KH-RT) breakup model constants and droplet heat transfer coefficient scaling factor to achieve favorable agreement regarding measured liquid penetration and spray widths. In conclusion, this study marks a substantial stride towards accurately predicting fuel film evolution and soot formation within DISI engine performance.

ECN Spray G↗

Melting point of iron at high pressure: An assessment of uncertainties and effect of electronic temperature

An accurate calculation of the melting point of iron at various pressures in the Earth's core is important for understanding the core structure, geodynamo, and the Earth's history. Previous studies have assessed the melt line of iron at these extreme conditions using various experimental measurement techniques as well as both ab initio and classic molecular dynamics simulations. However, experimental measurements have uncertainties up to several hundred Kelvin, and inconsistencies remain among simulation results. Here in this work, we propose an iterative framework that couples density functional theory (DFT) calculations and molecular dynamics simulations performed using an ensemble of interatomic potentials to assess the effect of electronic temperature on the melting point. We systematically validate the potentials by comparing lattice constants and phonon dispersion curves at 0 K and enthalpy differences between liquid and HCP, FCC, BCC phases of iron close to the melt line at 300 GPa with DFT. Our results show that HCP iron melts at 6144 K (at 300 GPa), BCC phase is thermodynamically unstable, and FCC is metastable at this temperature. The melting points of FCC and BCC phases at 300 GPa are 5858 and 5647 K, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Self-oscillating synchronematic colloids

Self-oscillators that sustain periodic dynamics under constant input are ubiquitous in natural and engineered systems, where their interactions enable spatiotemporal coordination among many individual units. New forms of organization can emerge when these self-oscillating units are free to move and rotate, coupling their spatial arrangement and alignment with their oscillation frequencies and phases. Here, we report experiments and simulations on populations of Quincke colloids that behave as self-oscillating units with position, orientation, frequency, and phase. Depending on the initial distribution, these active oscillators spontaneously organize into distinct collective states characterized by temporal synchronization and directional alignment, which we term synchronematic order. In fluid-like clusters, this order is short-ranged and decays over a length scale set by the competition between hydrodynamic interactions and athermal noise. In crystalline clusters, these interactions drive flobal synchronization and circular alignment-synchronematic crystals-whose collective frequency increases with cluster size due to non-reciprocal interactions. Our results establish self-oscillating colloids as a model system for active oscillatory matter and reveal fundamental principles by which synchronization, alignment, and structure co-emerge, offering new pathways for designing adaptive, frequency-tunable materials.

colloids↗

Acoustoelastic characterization of plates using zero group velocity Lamb modes

Acoustoelasticity, a characteristic of material anharmonicity, gives rise to a link between wave propagation velocity and the stress state in materials. Ultrasonic techniques to monitor this coupling, particularly with high sensitivity and in a noncontact manner, can have widespread application both in the quantification of applied and residual stress and in the characterization of nonlinear material behavior through measurement of higher order elastic constants. Here, we use a laser ultrasonic technique to excite and detect zero group velocity (ZGV) Lamb wave resonances in aluminum plates under uniaxial loading. A laser line source is used to excite these resonances at different orientations with respect to the applied load, and the signals are detected using an interferometer. The effects of stress and source orientation on ZGV resonance frequencies are validated using the theory of acoustoelastic Lamb wave propagation. In addition, a model-based inversion technique is used to extract Murnaghan's third-order elastic constants from measurements of the stress dependence of the first two ZGV modes generated parallel and perpendicular to the applied load. Laser generation and detection of ZGV resonances is shown to be an effective and powerful approach for the noncontact and nondestructive acoustoelastic characterization of elastic waveguides.

36 MATERIALS SCIENCE↗

Formation of the oxyl’s potential energy surface by the spectral kinetics of a vibrational mode

One of the most reactive intermediates for oxidative reactions is the oxyl radical, an electron-deficient oxygen atom. The discovery of a new vibration upon photoexcitation of the oxygen evolution catalysis detected the oxyl radical at the SrTiO3 surface. The vibration was assigned to a motion of the sub-surface oxygen underneath the titanium oxyl (Ti–O●−) created upon hole transfer to (or electron extraction from) a hydroxylated surface site. Evidence for such an interfacial mode is derived from its spectral shape, which exhibited a Fano resonance—a coupling of a sharp normal mode to continuum excitations. Here, this Fano resonance is utilized to derive precise formation kinetics of the oxyl radical and its associated potential energy surface (PES). From the Fano lineshape, the formation kinetics are obtained from the anti-resonance (the kinetics of the coupling factor), the resonance (the kinetics of the coupled continuum excitations), and the frequency integrated spectrum (the kinetics of the normal mode’s cross-section). All three perspectives yield logistic function growth with a half-rise of 2.3 ± 0.3 ps and a time constant of 0.48 ± 0.09 ps. A non-equilibrium transient associated with photoexcitation is separated from the rise of the equilibrated PES. The logistic function characterizes the oxyl coverage at the very initial stages (t ∼ 0) to have an exponential growth rate that quickly decreases toward zero as a limiting coverage is reached. Such time-dependent reaction kinetics identify a dynamic activation barrier associated with the formation of a PES and quantify it for oxyl radical coverage.

Chemistry↗

Phonon-induced rotation of the electronic nematic director in superconducting Bi 2 Se 3

The doped topological insulator A x Bi 2 Se 3 , with A = {Cu,Sr,Nb}, becomes a nematic superconductor below T c ≈ 3–4 K. The associated electronic nematic director is described by an angle α and is experimentally manifested in the elliptical shape of the in-plane critical magnetic field H c2 . Because of the threefold rotational symmetry of the lattice, α is expected to align with one of three high-symmetry directions corresponding to the in-plane nearest-neighbor bonds, consistent with a Z 3 -Potts nematic transition. Here, we show that the nematic coupling to the acoustic phonons, which makes the nematic correlation length tend to diverge along certain directions only, can fundamentally alter this phenomenology in trigonal lattices. Compared to hexagonal lattices, the former possesses a sixth independent elastic constant c14 due to the fact that the in-plane shear strain doublet (ε xx – ε yy , – 2ε xy ) and the out-of-plane shear strain doublet (2ε yz , – 2ε zx ) transform as the same irreducible representation. We find that, when c 14 overcomes a threshold value, which is expected to be the case in doped Bi 2 Se 3 , the nematic director α unlocks from the high-symmetry directions due to the competition between the quadratic phonon-mediated interaction and the cubic nematic anharmonicity. This implies the breaking of the residual in-plane twofold rotational symmetry (C 2x ), resulting in a triclinic phase. Furthermore, we discuss the implications of these findings for the structure of nematic domains, for the shape of the in-plane H c2 in A x Bi 2 Se 3 , and for the presence of nodes inside the superconducting state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Laser pulse-length dependent ablation and shock generation in silicon at 5 × 10 14 W/ cm 2 intensities

The effect of laser pulse duration on energy coupling into a planar silicon target is investigated in experiments at the OMEGA-EP facility by varying the laser pulse length τ —spanning 3 orders of magnitude from 100 ps to 10 ns—while maintaining a constant peak laser intensity, I 0 = 5 × 10 14 W/ cm 2 . In theoretical models, the ablation pressure primarily scales for a given material with laser intensity and wavelength, which are all fixed variables here, allowing us to explore the specific role of laser pulse duration. Two-dimensional radiation-hydrodynamics simulations benchmarked with optical probing of the expanding plasma show that the pulse duration is critical for the ablation pressure to reach a steady state. Moreover, the pulse duration impacts shock decay and multiple wave effects, which strongly dictate the evolving shock profile that propagates within the laser-shocked target as ultimately measured by rear-surface diagnostics. The shock velocities inferred from the theoretical model, after considering shock decay, impedance matching, and shock Hugoniot, are found to be in good agreement with velocimetry measurements. However, discrepancies are observed with simulations for the shorter (0.1 ns) and longer (10 ns) pulse durations, which are respectively attributed to unaccounted contributions of kinetic absorption mechanisms and instabilities in simulations. Published by the American Physical Society 2024

Bailly-Grandvaux, M. (ORCID:0000000175294013)↗

Temperature and Strain Sensing Characteristics of a 128° YX-Cut LiNbO 3 Rayleigh-Mode SAW Sensor From Room to Cryogenic Temperatures

Accurate, passive, and wireless monitoring of cryogenic hardware is essential for high-energy physics, space propulsion, and biomedical instrumentation. Here, this study quantifies the coupled temperature-strain behavior of Rayleigh-mode surface acoustic-wave (SAW) delay-line sensors fabricated on 128° YX-cut LiNbO 3 . A nonlinear finite element (FE) model incorporating Varshni-based elastic constants, higher-order thermal expansion, and temperature-dependent piezo- and dielectric coefficients was developed and validated experimentally between 280K and 80K. Free-standing (first test condition) and bonded/wired (second test condition) devices exhibited indistinguishable thermal responses; the average temperature coefficient of delay (TCD) in the critical cryogenic range from 130K down to 80K differed by only 0.15 ppm/K (0.32%), confirming that bonding-induced stress is negligible. Over 280-80K the measured TCD was 61.77 ppm/K, while the FE model predicted an equivalent temperature coefficient of frequency (TCF) of −62.74 ppm/K with an overall coefficient of determination R2 = 0.998. In the critical cryogenic interval 130-80K the TCD fell to 47.66 ppm/K, indicating improved thermal stability at low temperature. Controlled loading (0-300 με) revealed a strain coefficient of delay (SCD) that rises from 0.53 ± 0.02 ppm/με at 300K to 1.05 ± 0.02 ppm/με at 80K. This modest sensitivity confirms that, for temperature sensing, strain is a second-order perturbation above 135K but must be compensated at deeper cryogenic levels. Overall, this work establishes a predictive multiphysics model together with repeatable wired measurements that confirm the suitability of SAW sensors for temperature and strain monitoring in extreme cryogenic environments, while also providing a baseline for future wireless implementations.

25 ENERGY STORAGE↗

Refinery gas processing method

A process for hydrogen recovery from refinery gas system comprising supplying the refinery gas to an inlet manifold fluidly coupled to a conditioning stage, the conditioning stage comprising a reactor having a reforming catalyst deposited on an ultra-short-channel-length metal substrate; supplying oxidant to the conditioning stage via the inlet manifold; supplying steam from a steam generator to the conditioning stage via the inlet , manifold; reacting the refinery gas in the conditioning stage; and discharging a product through a discharge outlet fluidly coupled to the conditioning stage, the discharge outlet configured to flow the product for use by a downstream reformer. The process allows to either increase the H2 production rate or lower the firing rate while maintaining a constant H2 production rate for the downstream steam reformer, independent of the feed compositional variability of the refinery or still gas.

Vilekar, Saurabh↗

Regional Subsidence Analysis Through a Multi-Scale Modeling Framework Based on Breakage Mechanics

Although poroelastic models are often used to explain the delay between subsurface fluid depletion and ground subsidence, inelastic compaction involving permanent changes of rock microstructure may exacerbate hydro-mechanical coupling, thus influencing the interpretation of measurements and long-term forecasts. Here, a multi-scale modeling approach is discussed, which accounts for the inherent connection between rock microstructure, hydraulic conductivity, and pore compaction. A constitutive model built within the framework of breakage mechanics is proposed to link the hydraulic conductivity of granular rocks with inelastic deformations and changes in grading caused by injection-depletion cycles at stress levels far from yielding. The proposed model has been incorporated into large-scale simulation frameworks, thus enabling the spatiotemporal mapping of regional subsidence through a hybrid, semi-analytical approach. Numerical results based on this strategy show that the model allows isolating near-field and far-field effects into the computation of land subsidence and can generate forecasts for different modeling scenarios (e.g., elastic and inelastic compaction, constant permeability, and concurrent change of compressibility and permeability). In particular, examples of simulations for the case of the Groningen gas field are discussed, showing the model capabilities to use both field measurements and laboratory tests for the generation of reasonable subsidence maps, without expensive computational costs. Results indicate that ignoring coupled inelastic effects has major consequences on the predicted timescale of subsidence. Specifically, while all the model scenarios produced similar long-term ground settlements, those ignoring breakage-dependent permeability changes result in a variation of the temporal window of residual subsidence of the order of several decades.

58 GEOSCIENCES↗

Fathoming the anisotropic magnetoelasticity and magnetocaloric effect in GdNi

Intermetallic GdNi adopts a CrB type of crystal structure (space group Cmcm), and it orders ferromagnetically via a second-order phase transition at 70 K, exhibiting unusually strong spontaneous striction along the three independent crystallographic axes in the ferromagnetically ordered state. Here we introduce a microscopic model to describe anisotropic changes of lattice parameters and elastic contribution to magnetocaloric effect of GdNi. In the model, results of density functional theory (DFT) calculations are used as inputs into a Hamiltonian that includes elastic energy of an anisotropic crystal lattice, exchange interactions, and Zeeman effect. The magnetic and elastic Hamiltonians are coupled through an anisotropic Bean-Rodbell model of magnetoelastic interactions. This coupling gives rise to anisotropic changes in the lattice parameters observed experimentally, and the model reveals good to reasonable agreements between the current theoretical results and earlier experimental data, thus validating the model within the limits of assumptions made. We also show that DFT calculations with 4f electrons of Gd treated as core electrons lead to a more adequate estimate of elastic constants of GdNi in comparison with the LDA + U method where 4f electrons are treated as valence electrons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Emergent viscous hydrodynamics from a single quantum particle

We investigate an explicit example of how spatial decoherence can lead to hydrodynamic behavior in the late-time, long-wavelength regime of open quantum systems. We focus on the case of a single nonrelativistic quantum particle linearly coupled to a thermal bath of noninteracting harmonic oscillators at temperature T , a la Caldeira and Leggett. Taking advantage of decoherence in the position representation, we expand the reduced density matrix in powers of the off-diagonal spatial components, so that high-order terms are suppressed at late times. Truncating the resulting power series at second order leads to a set of dissipative transient hydrodynamic equations similar to the nonrelativistic limit of equations widely used in simulations of the quark-gluon plasma formed in ultrarelativistic heavy-ion collisions. Transport coefficients are directly determined by the damping constant γ , which quantifies the influence of the environment. The asymptotic limit of our hydrodynamic equations reduces to the celebrated Navier-Stokes equations for a compressible fluid in the presence of a drag force. Furthermore, our results shed new light on the onset of hydrodynamic behavior in open quantum systems where a system with few degrees of freedom is coupled to a large thermal environment.

Hydrodynamics↗

Fluctuation–dissipation relation for a quantum Brownian oscillator in a parametrically squeezed thermal field

In this paper we study the nonequilibrium evolution of a quantum Brownian oscillator, modeling the internal degree of freedom of a harmonic atom or an Unruh–DeWitt detector, coupled to a nonequilibrium and nonstationary quantum field bath and inquire whether a fluctuation–dissipation relation (FDR) can exist after/if it approaches equilibration. This is a nontrivial issue because a squeezed field bath cannot reach equilibration and yet, as this work shows, the system oscillator indeed can, which is a necessary condition for FDRs. We discuss three different settings: (A) The bath field essentially remains in a squeezed thermal state throughout, whose squeeze parameter is a mode- and time-independent constant. This situation is often encountered in quantum optics and quantum thermodynamics. (B) The bath field is initially in a thermal state, but is subjected to a parametric process leading to mode- and time-dependent squeezing. This scenario is encountered in cosmology and dynamical Casimir effects. The squeezing in the bath in both types of processes will affect the oscillator’s nonequilibrium evolution. We show that at late times it approaches equilibration and this stationarity condition warrants the existence of a FDR. The trait of squeezing is marked by the oscillator’s effective equilibrium temperature, and the proportionality factor in the FDR is only related to the stationary component of the noise kernel of the bath field. Setting (C) is more subtle: A finite system–bath coupling strength can set the oscillator in a squeezed state even though the bath field is stationary and does not engage in any parametric process. The squeezing of the system in this case is in general time-dependent but becomes constant when the internal dynamics is fully relaxed. We begin with comments on the broad range of physical processes involving squeezed thermal baths and end with some remarks on the significance of FDRs in capturing the essence of quantum backreaction in nonequilibrium and stochastic systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Theoretical Kinetics Predictions for Reactions on the NH 2 O Potential Energy Surface

Recent modeling studies of ammonia oxidation, which are motivated by the prospective role of ammonia as a zero-carbon fuel, have indicated significant discrepancies among the existing literature mechanisms. In this study, high-level theoretical kinetics predictions have been obtained for reactions on the NH 2 O potential energy surface, including the NH 2 + O, HNO + H, and NH + OH reactions. These reactions have previously been highlighted as important reactions in NH 3 oxidation with high sensitivity and high uncertainty. The potential energy surface is explored with coupled cluster calculations, including large basis sets and high-level corrections to yield high-accuracy (~0.2 kcal/mol 2σ uncertainty) estimates of the stationary point energies. Variational transition state theory is used to predict the microcanonical rate constants, which are then incorporated in master equation treatments of the temperature- and pressure-dependent kinetics. For radical–radical channels, the microcanonical rates are obtained from variable reaction coordinate transition state theory implementing directly evaluated multireference electronic energies. The analysis yields predictions for the total rate constants as well as the branching ratios. We find that the NO + H 2 channel contributes 10% of the total NH 2 + O flux at combustion temperatures, although this channel is not included in modern NH 3 oxidation mechanisms. Modeling is used to illustrate the ramifications of these rate predictions on the kinetics of NH 3 oxidation and NO x formation. Finally, the present results for NH 2 + O are important for predicting the chain branching and formation of NO in the oxidation of NH 3 and thermal DeNO x .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

General framework for quantifying dissipation pathways in open quantum systems. III. Off-diagonal subsystem–bath couplings

This paper extends the previously reported theory of dissipation pathways [C. W. Kim and I. Franco, J. Chem. Phys. 160, 214111 (2024)] to incorporate off-diagonal subsystem–bath coupling, which is often required to model molecular systems where the environment directly influences transitions and couplings between subsystem states. We systematically derive master equations for both population transfer and dissipation into individual bath components, for which we also rigorously prove energy conservation and detailed balance. The approach is based on second-order perturbation theory with respect to the subsystem–bath couplings, whose form is not limited to any specific model. The accuracy of the developed method is tested by applying it to diverse model Hamiltonians involving linearly coupled harmonic oscillator baths and comparing the outcomes against the hierarchical equations of motion (HEOM) method. Overall, our method accurately quantifies the contributions of specific bath components to the overall dissipation while significantly reducing the computational cost compared to numerically exact methods such as HEOM, thus offering a path to examine how vibronic interactions steer non-adiabatic processes in realistic chemical systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Information transfer with a gravitating bath

Late-time dominance of entanglement islands plays a critical role in addressing the information paradox for black holes in AdS coupled to an asymptotic non-gravitational bath. A natural question is how this observation can be extended to gravitational systems. To gain insight into this question, we explore how this story is modified within the context of Karch-Randall braneworlds when we allow the asymptotic bath to couple to dynamical gravity. We find that because of the inability to separate degrees of freedom by spatial location when defining the radiation region, the entanglement entropy of radiation emitted into the bath is a time-independent constant, consistent with recent work on black hole information in asymptotically flat space. If we instead consider an entanglement entropy between two sectors of a specific division of the Hilbert space, we then find non-trivial time-dependence, with the Page time a monotonically decreasing function of the brane angle---provided both branes are below a particular angle. However, the properties of the entropy depend discontinuously on this angle, which is the first example of such discontinuous behavior for an AdS brane in AdS space.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Calibration of CDM-Based Creep Constitutive Model Using Accelerated Creep Test (ACT) Data

In conventional creep testing (CCT) a specimen is subject to constant load and temperature for a long-duration until creep rupture occurs. Conventional testing can be costly when considering the number of experiments needed to characterize the creep response of a material over a range of stress and temperature. To predict long-term creep-rupture properties, the time-temperature-stress superposition principle (TTSSP) approach has been employed where stress and/or temperature is applied at an elevated level; the result of which are extrapolated down to low stress and/or temperature conditions. These methods have been successful in predicting minimum-creep-strain-rate (MCSR) and stress-rupture (SR) but suffer from an inability to predict the creep deformation curve or account for changes in deformation mechanisms or aging that occurs at long-duration. An accelerated technique, termed the Stepped isostress method (SSM) allows the accelerated testing of materials to determine their creep deformation response. Unlike TTSSP tests, the SSM test employs a single specimen where the stress is periodically step increased until rupture. The SSM creep deformation curve is processed (time and strain shifted) to produce an accelerated creep deformation curve that represent the creep deformation curve at the initial stress level in SSM. A processing procedure for metals has yet to be developed. The research objective of this study is to develop a processing procedure for SSM test data using a creep-damage constitutive model. Triplicate SSM tests were conducted on Ni-based superalloy Inconel 718 at 650°C with stress being periodically increased until rupture. Triplicate CCT tests were conducted at the initial stress level of the SSM tests. The Sine-hyperbolic (Sinh) creep-damage model was employed in this study. The Sinh creep-damage constitutive model is based on coupled creep strain rate and damage evolution equations; where both rates are dependent on the current state of damage. Calibration is two-step: analytical and numerical optimization. Each stepped creep deformation curve is tackled quasi-analytically to determine MCSR and SR related material constants and accumulated damage. The damage accumulated at the end of each step was then passed onto subsequent steps to calibrate the MCSR, rupture prediction, and damage evolution. Numerical optimization was applied to optimize model constants involved in the creep strain constitutive equations in order to generate best-fitted Sinh creep deformation curves. The Sinh model predictions were compared to the SSM and CCT data. The Sinh model satisfactorily predicts the SSM data and thus the calibrated material constants provides a good estimate of rupture found in the CCT data. Calibration using SSM data reduces the number of tests needed to calibrate a model; significantly reducing costs. A single SSM test replaces numerous creep tests at different stresses.

36 MATERIALS SCIENCE↗

An Evaluation of Advanced Tools for Distributed Wind Turbine Performance Estimation

We evaluate various classes of distributed wind turbine performance tools across two sites in the United States. The class of tools ranges from the simple mass conservation model to the coupled Reynolds-averaged Navier-Stokes model, all initiated by the WIND Toolkit data set. The resource estimation at the site is evaluated against measured data at the mast location. Taking a sample 100-kW wind turbine and constant losses, we evaluate Openwind, Continuum, and WindNinja tools and document annual energy production (AEP) and time-series statistics associated with the performance estimation of the wind turbine. Using a methodology that is consistent and unbiased across the three options currently available in the industry, we elaborate results at the two sample locations and discuss the probable sources of discrepancy in the AEP estimates. Two main sources of the discrepancy come from the input WIND Toolkit data and the spatial modeling techniques of the tools to capture atmospheric physics. The discussion includes additional values that these tools may bring into the energy assessment process to enhance the owners' confidence over the distributed wind power systems.

17 WIND ENERGY↗