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At least 91 records · Page 5

A Computational Framework for Simulations of Dissipative Nonadiabatic Dynamics on Hybrid Oscillator-Qubit Quantum Devices

Here, we introduce a computational framework for simulating nonadiabatic vibronic dynamics on circuit quantum electrodynamics (cQED) platforms. Our approach leverages hybrid oscillator-qubit quantum hardware with midcircuit measurements and resets, enabling the incorporation of environmental effects such as dissipation and dephasing. To demonstrate its capabilities, we simulate energy transfer dynamics in a triad model of photosynthetic chromophores inspired by natural antenna systems. We specifically investigate the role of dissipation during the relaxation dynamics following photoexcitation, where electronic transitions are coupled to the evolution of quantum vibrational modes. Our results indicate that hybrid oscillator-qubit devices, operating with noise levels below the intrinsic dissipation rates of typical molecular antenna systems, can achieve the simulation fidelity required for practical computations on near-term and early fault-tolerant quantum computing platforms.

Hamiltonians↗

pyEF: A Python Framework for QM and QM/MM Atom-Wise Electric Field Analysis

We introduce pyEF, a software package for computing molecular electric fields, electrostatic interaction energies, and electrostatic potentials from quantum mechanical (QM) atom-centered multipole expansions with atom-wise decomposable contributions. We demonstrate the computational efficiency and accuracy of this QM-derived electric field evaluation tool through several tests. To assess the influence of the underlying QM method and charge partitioning scheme on these electrostatic quantities, we analyze over 250 configurations of an acetone solute molecule in five solvents of variable polarity. We find that electric field calculations are highly sensitive to the choice of charge partitioning method. Even among real-space charge schemes, acetone Stark tuning rates differ by up to a factor of 2. Benchmarking computed solvent dipole moments against experimental bulk values, we conclude that the CM5, ADCH, and Hirshfeld-I charge schemes most reliably capture solvent electrostatics and therefore provide a more faithful foundation for computing electric fields. When constructed from these real-space charges, electric fields are nearly insensitive to basis set size and monotonically increase in magnitude with higher Fock exchange. We also demonstrate efficient convergence of QM electrostatics when more distant molecules are represented solely by MM point charges, reducing computational overhead. Leveraging these findings, we demonstrate the use of pyEF to deduce environmental effects on a transition metal complex from a Ga 4 L 6 12– nanocage and quantify the dominant role of organic linkers in orchestrating electrostatic preorganization.

electric fields↗

Charge Transport in Solvated Donor–Acceptor Functionalized Peptoids: Molecular Dynamics and Rate Theory

Scalable solar-energy conversion requires photoactive materials that combine the efficiency of natural photosynthetic systems with the stability and processability needed for practical applications. Achieving reliable charge transport in soft, self-assembled organic materials remains challenging, as structural fluctuations and environmental effects strongly influence charge-transfer (CT) rates. Here, we present a broadly applicable computational framework for evaluating CT rates in the condensed phase, combining Fermi’s golden rule rate theory with inputs from all-atom molecular dynamics (MD) simulations and first-principles electronic-structure calculations. The approach does not rely on system-specific parametrization and is applicable to a wide range of soft and disordered materials. We demonstrate the applicability and usefulness of the framework on redox-active peptoids functionalized with iron–porphyrin (Fe–P) complexes, a bioinspired platform with programmable donor–acceptor units and tunable three-dimensional organization. The calculated CT rates exhibit strong sensitivity to molecular conformation, with variations spanning several orders of magnitude. This dependence is shown to arise from the pronounced variation in diabatic electronic coupling with the relative orientations and separations of the Fe–P complexes across the conformational ensemble. The framework provides a consistent route for connecting atomistic structure to CT kinetics in the condensed phase and enables analysis of structure–rate relations in organic semiconducting systems.

Charge transfer↗

Ionic-Based Electrochemical Gas Sensors for Low-Cost, High-Sensitivity SO2 Detection

Sulfur dioxide (SO2) is a toxic gas associated with adverse health and environmental effects that necessitate reliable monitoring techniques. Here, we report the development of an all-solid-state electrochemical sensor utilizing a lithium borate (Li3BO3) solid electrolyte capable of subppm of SO2 detection. While subppm of SO2 sensing has been previously demonstrated in other solid-state electrolyte systems─such as stabilized zirconia, natrium super ionic conductors (NASICON) under mixed-potential conditions─here we establish Li3BO3 as an alternative solid electrolyte enabling equilibrium potentiometric sensing in an all-solid architecture. This sensor demonstrates a detection limit of at least 0.25 ppm, surpassing the human-olfactory threshold and meeting the rigorous requirements for industrial and personal monitoring applications. The sensing mechanism relies on the formation of Li2SO4 on the electrode surface, as evidenced by multimodal characterization techniques, including Raman spectroscopy, scanning electron microscopy (SEM), and scanning transmission electron microscopy (STEM). The strong linear correlation between the open-circuit potential (OCV) and the logarithm of SO2 concentration between 0.25 and 2 ppm indicates that the response is Nernstian in nature.

Lagunas, Francisco (ORCID:000000026377683X)↗

Development of a coarse-grained molecular dynamics model for poly(dimethyl- co -diphenyl)siloxane

Polydimethylsiloxane is an important polymeric material with a wide range of applications. However, environmental effects like low temperature can induce crystallization in this material with resulting changes in its structural and dynamic properties. The incorporation of phenyl-siloxane components, e.g., as in a poly(dimethyl-co-diphenyl)siloxane random copolymer, is known to suppress such crystallization. Molecular dynamics (MD) simulations can be a powerful tool to understand such effects in atomistic detail. Unfortunately, all-atomistic molecular dynamics (AAMD) is limited in both spatial dimensions and simulation times it can probe. Here, to overcome such constraints and to extend to more useful length- and time-scales, we systematically develop a coarse-grained molecular dynamics (CGMD) model for the poly(dimethyl-co-diphenyl)siloxane system with bonded and non-bonded interactions determined from all-atomistic simulations by the iterative Boltzmann inversion (IBI) method. Additionally, we propose a lever rule that can be useful to generate non-bonded potentials for such systems without reference to the all-atomistic ground truth. Our model captures the structural and dynamic properties of the copolymer material with quantitative accuracy and is useful to study long-time dynamics of highly-entangled systems, sequence-dependent properties, phase behaviour, etc.

36 MATERIALS SCIENCE↗

The gas-phase mass–metallicity relation of dwarf galaxies across large-scale environments using the CAVITY parent sample

Context. The gas-phase mass–metallicity relation (MZR) of galaxies shows a noticeable break in slope and an increased scatter at low stellar masses, suggesting that the physical processes governing chemical enrichment differ between dwarf and high-mass systems. Dwarf galaxies, in particular, are highly susceptible to both internal and environmental mechanisms due to their shallow potential wells. Aims. The primary aim of this work is to assess whether a single, universal MZR can describe dwarf galaxies across diverse large-scale environments, or whether systematic environmental variations emerge. To probe these, we examine the MZR and star formation rate (SFR) of dwarf galaxies with stellar masses in the range of 8.9 < log(M ★ /M ⊙ ) < 9.5. Methods. Using optical spectra from the Sloan Digital Sky Survey, we measured the fluxes of key emission lines via the pyPipe3D full spectral fitting pipeline. Aperture-corrected fluxes, along with multiple metallicity indicators and calibrations, were used to derive the MZR and the SFR for 353, 311, and 22 dwarf galaxies located in voids, filaments, and clusters, respectively. Results. We find a systematic variation in the MZR slope, steeper in voids (0.28 ± 0.03) and progressively flatter in clusters (0.17 ± 0.08), indicating a dependence of the MZR on the large-scale environment in this mass regime. When galaxies are separated by local density, no significant differences are observed between isolated and non-isolated dwarfs in voids. Isolated dwarf galaxies in filaments also exhibit properties similar to those of their counterparts in voids. However, non-isolated filament galaxies exhibit similar MZR slopes comparable to those of cluster dwarfs and flatter slopes than their counterparts in voids. Conclusions. We report both large- and local-scale environmental dependencies in the gas-phase metallicity and in the slope of the MZR for dwarf galaxies. Consistent with the general consensus on the pre-processing of galaxies in filaments, our results indicate that the influence of the local environment becomes increasingly significant within the filamentary regions of the cosmic web, affecting the chemical enrichment and star formation activity of low-mass systems. These findings further suggest that a portion of the scatter commonly observed in the MZR of dwarf galaxies arises from environmental effects.

Bidaran, Bahar [Dpto. de Física Teórica y del Cosm↗

RADAI: A Large-Scale Realistic Dataset for Radiation Detection Algorithm Development

Open, realistic datasets are essential for developing and benchmarking radiation detection algorithms, yet they remain scarce. The Radiological Anomaly Detection and Identification (RADAI) project was develop to create datasets that meet the training and testing needs for sophisticated radiation detection algorithms. The RADAI dataset is a large-scale synthetic resource that integrates high-fidelity Monte Carlo simulations with realistic urban scenarios to capture both background variability and source signatures. RADAI models construction-material NORM, people and vehicles, urban clutter, and dynamic environmental effects such as cosmic-ray and rain-induced transients, and they provide list-mode detector data with motion and response modeling suitable for algorithm training and evaluation. The RADAI project resulted in three publicly-released complementary datasets together with an online scoring portal for standardized performance assessment and an open software toolkit that supports data access, augmentation, model development, and evaluation. These resources enable reproducible comparisons across methods and promote rigorous studies at the scale required by contemporary machine learning. By grounding algorithm development in realistic, well-documented conditions, RADAI supports progress toward more robust detection, identification, and localization in complex urban environments.

Ghawaly, James M. [Division of Computer Science an↗

Population‐level gene expression can repeatedly link genes to functions in maize

SUMMARY Transcriptome‐wide association studies (TWAS) can provide single gene resolution for candidate genes in plants, complementing genome‐wide association studies (GWAS) but efforts in plants have been met with, at best, mixed success. We generated expression data from 693 maize genotypes, measured in a common field experiment, sampled over a 2‐h period to minimize diurnal and environmental effects, using full‐length RNA‐seq to maximize the accurate estimation of transcript abundance. TWAS could identify roughly 10 times as many genes likely to play a role in flowering time regulation as GWAS conducted data from the same experiment. TWAS using mature leaf tissue identified known true‐positive flowering time genes known to act in the shoot apical meristem, and trait data from a new environment enabled the identification of additional flowering time genes without the need for new expression data. eQTL analysis of TWAS‐tagged genes identified at least one additional known maize flowering time gene through trans ‐eQTL interactions. Collectively these results suggest the gene expression resource described here can link genes to functions across different plant phenotypes expressed in a range of tissues and scored in different experiments.

Torres‐Rodríguez, J. Vladimir↗

Future Circular Collider Feasibility Study Report

Volume 3 of the FCC Feasibility Report presents studies related to civil engineering, the development of a project implementation scenario, and environmental and sustainability aspects. The report details the iterative improvements made to the civil engineering concepts since 2018, taking into account subsurface conditions, accelerator and experiment requirements, and territorial considerations. It outlines a technically feasible and economically viable civil engineering configuration that serves as the baseline for detailed subsurface investigations, construction design, cost estimation, and project implementation planning. Additionally, the report highlights ongoing subsurface investigations in key areas to support the development of an improved 3D subsurface model of the region. The report describes the development of the project scenario based on the ‘avoid-reduce-compensate’ iterative optimisation approach. The reference scenario balances optimal physics performance with territorial compatibility, implementation risks, and costs. Environmental field investigations covering almost 600 hectares of terrain—including numerous urban, economic, social, and technical aspects—confirmed the project’s technical feasibility and contributed to the preparation of essential input documents for the formal project authorisation phase. The summary also highlights the initiation of public dialogue as part of the authorisation process. The results of a comprehensive socio-economic impact assessment, which included significant environmental effects, are presented. Even under the most conservative and stringent conditions, a positive benefit-cost ratio for the FCC-ee is obtained. Finally, the report provides a summary of the studies conducted to document the current state of the environment.

Benedikt, M. [European Organization for Nuclear Re↗

The Science, Engineering, and Validation of Marine Carbon Dioxide Removal and Storage

Scenarios to stabilize global climate and meet international climate agreements require rapid reductions in human carbon dioxide (CO 2 ) emissions, often augmented by substantial carbon dioxide removal (CDR) from the atmosphere. While some ocean-based removal techniques show potential promise as part of a broader CDR and decarbonization portfolio, no marine approach is ready yet for deployment at scale because of gaps in both scientific and engineering knowledge. Marine CDR spans a wide range of biotic and abiotic methods, with both common and technique-specific limitations. Further targeted research is needed on CDR efficacy, permanence, and additionality as well as on robust validation methods—measurement, monitoring, reporting, and verification—that are essential to demonstrate the safe removal and long-term storage of CO 2 . Engineering studies are needed on constraints including scalability, costs, resource inputs, energy demands, and technical readiness. Research on possible co-benefits, ocean acidification effects, environmental and social impacts, and governance is also required.

climate mitigation↗

Design and Evaluation of a Ring Tension Test Grip for Remote Mechanical Testing of Irradiated Tubular Specimens

Here, the ring tension test (RTT) is a mechanical testing method for determining bulk mechanical behavior in the circumferential or hoop direction for tubular materials. The test is especially useful for testing materials with anisotropic mechanical properties, such as zirconium alloys, which are commonly used as nuclear fuel cladding. Anisotropy requires direction-specific testing to determine the hoop strength. Historically, several RTT methods and grips have been used, each method has its strengths and weaknesses, and, in all cases, the measured strength is subject to uncertainty due to variations of the testing geometry and experimental tolerances. Recent analysis has shown that grips with a hemicylindrical mandrel configuration are recommended as the most robust configuration. The two strictest aspects to be controlled are the ability to determine gage region orientation and closely matching the size of the mandrels to the test specimen. This last requirement is particularly challenging when the dimensions of the specimen vary because of environmental effects such as dimensional changes due to irradiation. This paper presents a new RTT grip designed to incorporate this mandrel shape, hold the gage at the desired orientation, be suitable for remote operation in a hot-cell environment, and be adaptable for different sizes or variations in the specimen size. The general description and the unique design features of the test specimen and grips are given in detail. The performance of the grips in mechanical testing, including in a remote hot-cell environment, is also provided.

42 ENGINEERING↗

Abstract for CRADA between NETL and the AZ Board of Regents on behalf of Arizona State University

Arizona State University (ASU) and the National Energy Technology Laboratory (NETL) will collaborate on the development and scale up of sorbent composites that efficiently capture carbon dioxide (CO 2 ) directly from air under an awarded project from the Department of Energy’s Direct Air Capture (DAC) Pre-Commercialization Technology Prize. For DAC to be considered a viable technology for decarbonization, the cost of carbon removal needs to decrease below the proposed carbon tax incentive outlined in the recent Inflation Reduction Act (IRA) (Section 45 Q), which is set at $\$$180 per ton of CO 2 . Achieving this goal requires the development of a cost-effective, environmentally friendly sorbent with high CO 2 sorption capacity and efficient kinetics under DAC conditions as the overall cost of CO 2 captured is highly sensitive to factors such as sorbent cost and sorbent lifetime. ASU has developed a sorbent technology that can potentially reduce CO 2 removal costs by DAC. NETL has expertise in DAC TEA and LCA development and DAC sorbent testing. The collaboration between ASU and NETL aims to accelerate development and deployment of ASU’s technology by quantifying the performance, cost and lifecycle impacts of ASU’s technology and validating sorbent performance.

54 ENVIRONMENTAL SCIENCES↗

Mil-Std-464C and Mil-Std-464D Electromagnetic Radiation Environment Evaluation

Many systems derive their electromagnetic radiation (EMR) environments from Mil-Std-464C or Mil-Std-464D, Electromagnetic Environmental Effects Requirements for Systems. This standard defines several EMR environments based on the type of system and expected application. Many nuclear weapon (NW) systems reference the ordnance environments as the starting point for their functional EMR requirements, since any item intended to go into Department of Defense (DOD) custody is expected to be certified hazards of electromagnetic radiation to ordnance (HERO) safe when exposed to the environments listed in Mil-Std-464 Table 9. This environment is defined as the envelope of all sources any system in DOD custody may ever encounter, however, and may include sources that are not relevant for a particular system. This document is intended to provide additional clarity on the Mil-Std-464C and Mil-Std-464D EMR environments, specifically the driving sources for the maximum ordnance levels. This supplementary information may be used to guide tailoring of relevant environments or application to different systems with the additional consideration of any shielding that may reduce the external environments defined in the military standard.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Report on the Integration of Experimental and Modeling Data for Initial Equivalence Study of Mechanical Performance in Irradiated LPBF 316 Stainless Steel

To ensure the rapid development, deployment, and use of advanced nuclear technologies, faster qualification approaches are needed. Typically, the primary pathway uses traditional data packages consistent with the American Society of Mechanical Engineers Boiler and Pressure Vessel Code, which does not consider the environmental effects the material will experience such as corrosion and radiation damage. Examining radiation effects requires a significant amount of space in US facilities at the Advanced Test Reactor and the High Flux Isotope Reactor (HFIR) and suffers from natural gradients in temperature and neutron flux profiles. Ion irradiation may enable rapid assessment of radiation-induced damage to a material and is proposed as part of an accelerated materials qualification framework through the Advanced Materials and Manufacturing Technologies program. To enhance the utility of ion irradiation as an examination tool, this report provides the initial assessment of engineering-relevant properties of microstructures produced from ion irradiation in the near-surface volume. Nanoindentation, Vickers hardness, and known tensile properties were brought together with simple mathematical models and experimental data for an initial equivalence study of the mechanical performance of irradiated laser powder bed fusion (LPBF) 316 stainless steels across length scales. Direct observation of the calculated ion irradiation yield stress and measured neutron irradiation yield stress at 2 dpa showed that both datasets exhibit the same trend with irradiation temperature and overlap within an acceptable band of stress values. Ion irradiations at 10 dpa serve as a prediction of properties to compare to postirradiation examination of HFIR-irradiated LPBF 316H further in the program. This work is a significant demonstration of the Licensing Approach with Ions and Neutrons, which uses ion irradiations to generate mechanical property information more rapidly than through neutron irradiations.

36 MATERIALS SCIENCE↗

Nuclear Safety [Vol. 37, No. 3, July-September 1996]

Nuclear Safety is a journal that covers significant issues in the field of nuclear safety. Its primary scope is safety in the design, construction, operation, and decommissioning of nuclear power reactors worldwide and the research and analysis activities that promote this goal, but it also encompasses the safety aspects of the entire nuclear fuel cycle, including fuel fabrication, spent-fuel processing and handling, and nuclear waste disposal, the handling of fissionable materials and radioisotopes, and the environmental effects of all these activities. Table of Contents for this issue follows. GENERAL SAFETY CONSIDERATIONS 181 Attitudes and Practices Regarding Disposal of Liquid Nuclear Waste at Clinton Laboratories in the Very Early Years: A Historical Analysis, S. H. Stow; 202 Off-Site Nuclear Emergency Management in Germany Under the Auspices of the Federal Structure, A. Bayer, S. Bittner, and H. Korn; DESIGN FEATURES: 211 Twenty-Fourth DOE/NRC Nuclear Air-Cleaning and Treatment Conference, R. R. Bellamy, J. J. Hayes, R. D. Porco, and M. W. First; OPERATING EXPERIENCES: 222 Explosion in the Tomsk-7 Reprocessing Plant on April 6, 1993, M. L. Hyder, W. G. Lussie, and F. E. Witmer; 234 Reactor Shutdown Experience, Compiled by J. W. Cletcher; U.S. NUCLEAR REGULATORY COMMISSION INFORMATION AND ANALYSES: 237 Assessment of Spent Fuel Cooling, J. G. Ibarra, W. R. Jones, G. F. Lanik, H. L. Ornstein, and S. V. Pullani; RECENT DEVELOPMENTS: 256 Reports, Standards, and Safety Guides, D. S. Queener; 260 Proposed Rule Changes as of June 30, 1996; ANNOUNCEMENTS: 210 Tennessee Industries Week; 221 21st International Symposium on The Scientific Basis for Nuclear Waste Management; 259 IAEA Programme of Scientific Meetings for 1997; 270 PSAM 4 (International Conference on Probabilistic Safety Assessment and Management); 265 The Authors; 268 Errata.

05 NUCLEAR FUELS↗

The Impact of Void-finding Algorithms on Galaxy Classification

We explore how the definition of a void influences the conclusions drawn about the impact of the void environment on galactic properties using two void-finding algorithms in the Void Analysis Software Toolkit: Voronoi Voids (V 2 ), a Python implementation of ZOnes Bordering On Voidness (ZOBOV); and VoidFinder, an algorithm that grows and merges spherical void regions. Using the Sloan Digital Sky Survey Data Release 7, we find that galaxies found in VoidFinder voids tend to be bluer and fainter and to have higher (specific) star formation rates than galaxies in denser regions. Conversely, galaxies found in V 2 voids show less significant differences when compared to galaxies in denser regions, less consistent with the large-scale environmental effects on galaxy properties expected from both simulations and previous observations. These results align with previous simulation results that show V 2 -identified voids “leak” into the dense walls between voids because their boundaries extend up to the density maxima in the walls. As a result, when using ZOBOV-based void-finders, galaxies likely to be part of wall regions are instead classified as void galaxies, a misclassification that can be critical to our understanding of galaxy evolution.

cosmic web↗

Hubble Space Telescope Imaging of Three Isolated Faint Dwarf Galaxies beyond the Local Group: Pavo, Corvus A, and Kamino

We present new Hubble Space Telescope (HST) imaging of three recently discovered star-forming dwarf galaxies beyond the Local Group: Pavo, Corvus A, and Kamino. The discovery of Kamino is reported here for the first time. They rank among the most isolated faint dwarf galaxies known; hence they provide unique opportunities to study galaxy evolution at the smallest scales, free from the environmental effects of more massive galaxies. Our HST data reach ∼2–4 magnitudes below the tip of the red giant branch (TRGB) for each dwarf, allowing us to measure their distances, structural properties, and recent star formation histories (SFHs). All three galaxies contain a complex stellar population of young and old stars, and are typical of field galaxies in this mass regime (M V = −10.62 ± 0.08 and $D = 2.16_{-0.07}^{+0.08}$ Mpc for Pavo, M V = −10.91 ± 0.10 and D = 3.34 ± 0.11 Mpc for Corvus A, and M V = −12.02 ± 0.12 and $D = 6.50_{-0.11}^{+0.15}$ Mpc for Kamino). Our HST-derived SFHs reveal differences among the three dwarfs: Pavo and Kamino show relatively steady, continuous star formation, while Corvus A formed ∼60% of its stellar mass by 10 Gyr ago. These results align with theoretical predictions of diverse evolutionary pathways for isolated low-mass galaxies.

Mutlu-Pakdil, Burçin [Dartmouth College, Hanover, ↗

Galactic Rain: Cool Gas Inflows in Red Geyser Galaxies and Their Connection to Active Galactic Nuclei Activity and Interactions

Red geysers are a population of massive (logM/M ⊙ ~ 10.5), quiescent galaxies with large-scale but weak, bisymmetric ionized gas outflows, interpreted as signatures of ongoing, low-level active galactic nucleus (AGN) feedback. We investigate the kinematics and prevalence of cool (T ∼ 100–1000 K) neutral gas traced by Na I D absorption, and its connection to galaxy environment and AGN activity. Using 140 red geyser galaxies from the Sloan Digital Sky Survey-IV Mapping Nearby Galaxies at Apache Point Observatory (or MaNGA), we measure spatially resolved velocities and dispersions via double-Gaussian fits to the Na I D doublet. We find that ∼70% of the cool gas is inflowing, with a median velocity of ∼47 km s −1 (∼10% of the expected freefall velocity), and that it also exhibits kinematically ordered motions with σ NaD /σ* ∼ 0.4. Additionally, the Na I D absorption is more prevalent in red geysers than in a matched control sample, with a higher detection fraction (63% versus 40%) and reservoir areas ∼1.6 times larger. Acceleration (∼1 Myr) and accretion (∼20 Myr) timescales indicate that the Na I D-absorbing clouds are likely young and short-lived. Another intriguing result is that radio-detected red geysers (30% of the sample) show inflowing gas reservoirs ∼7 times larger than in non-radio systems. Similarly, galaxies subject to environmental effects host inflowing gas reservoirs ∼2.7 times larger than isolated red geysers. We take this as evidence that galaxy environments play a key role in replenishing the cool gas reservoirs of red geysers, fueling central AGN activity, sustaining radio emission, and regulating long-term quiescence. These findings reveal that quiescent systems are governed by cycles of inflow, feedback, and regulation.

Moghni, Arian [Univ. of California, Santa Cruz, CA↗