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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 307 records · Page 17

Nuclear Canister Corrosion Detection

The software titled "nccd" is used for running residual neural networks (ResNets) on images of nuclear canisters. The software provides only the code for the implementation (based on the fastai library), but it does not share the image data. The compute code allows the use of residual nets (and more generally of other deep learning models) for classifying images from nuclear canisters as corroded. or intact. An image is considered to be corroded if it contains pitting or stress corrosion cracks. The code trains ResNets on image tiles extracted from original images from nuclear canisters, and then implements a classification rule, which can be applied to a validation set to decide if each original image is corroded or intact. The software automates the process of using images taken from nuclear canisters to detect corrosion. It provides also scope for future research directions on the basis of the existing research and code.

Papamarkou, Theodore↗

New Platform Provides Innovation

Sky Bridge is the primary unclassified scientific computing platform at Sandia, serving all Mission Areas within the Laboratories. At the formal ribbon cutting in December 2014, Laboratories Director Paul Hommert emphasized the importance of the Institutional Computing Program in providing a critical core Laboratories capability. The deployment of Sky Bridge more than doubled the computing cycles available in Sandia’s restricted computing environment, while incorporating the same underlying architecture as the existing ASC/TLCC2 compute clusters, thus allowing many existing computer codes to run on the system without any major modifications. Sky Bridge immediately addressed the shortfall in projected computing cycles for Sandia’s programs of energy and environment, nuclear weapons life expectancy program (NW LEP), and Applied Laboratory Technology (ALT). From a technological perspective, Sky Bridge is contributing to the readiness of the data center facility and operations personnel for a transition to liquid cooling in future HPC systems and other high-density systems. By comparing the performance and energy costs of Sky Bridge to similar systems (e.g., Dark Bridge) that are air-cooled rather than liquid-cooled, it will also provide valuable data for making return on investment decisions for future purchases. Installation of Sky Bridge enables decommissioning of the Red Sky supercomputer, reduce energy and support costs, and make room for future HPC systems already planned through the ASC and Institutional Computing programs. Sky Bridge’s use of liquid cooling (cold plate to the systems processors) and more efficient power distribution (480 V direct to the rack) saved over $\$$700, 000 in construction costs while reducing annual operating costs by $\$$120,000.

97 MATHEMATICS AND COMPUTING↗

Modeling the Infrared Reverberation Response of the Circumnuclear Dusty Torus in AGNs: The Effects of Cloud Orientation and Anisotropic Illumination

The obscuring circumnuclear torus of dusty molecular gas is one of the major components of active galactic nuclei (AGN). The torus can be studied by analyzing the time response of its infrared (IR) dust emission to variations in the AGN continuum luminosity, a technique known as reverberation mapping. The IR response is the convolution of the AGN ultraviolet/optical light curve with a transfer function that contains information about the size, geometry, and structure of the torus. Here, we describe a new computer model that simulates the reverberation response of a clumpy torus. Given an input optical light curve, the code computes the emission of a 3D ensemble of dust clouds as a function of time at selected IR wavelengths, taking into account light travel delays. We present simulated dust emission responses at 3.6, 4.5, and 30 μ m that explore the effects of various geometrical and structural properties, dust cloud orientation, and anisotropy of the illuminating radiation field. We also briefly explore the effects of cloud shadowing (clouds are shielded from the AGN continuum source). Example synthetic light curves have also been generated, using the observed optical light curve of the Seyfert 1 galaxy NGC 6418 as input. The torus response is strongly wavelength-dependent, due to the gradient in cloud surface temperature within the torus, and because the cloud emission is strongly anisotropic at shorter wavelengths. Anisotropic illumination of the torus also significantly modifies the torus response, reducing the lag between the IR and optical variations.

79 ASTRONOMY AND ASTROPHYSICS↗

Plasma Surface Interactions: Bridging from the Surface to the Micron Frontier through Leadership Class Computing (Final Technical Progress Report)

The performance demands on plasma-facing components (PFCs) in future fusion power plants are beyond the capability of current materials. In defining the plasma-surface interaction (PSI), it is evident that three coupled spatial regions influence PFC materials evolution and performance. These regions consist of (1) the edge and scrape-off layer region of the plasma, (2) the near-surface material response to extreme thermal and particle fluxes under the influence of, and feedback to, the plasma sheath, and (3) the structural material’s response to an intense, 14 MeV peaked neutron spectrum, which produces very high concentrations of transmuted elements through (n,p) and (n,α) reactions and structural material property degradation. The objective of this project is to develop and deploy validated, high-performance simulation tools capable of predicting the performance of tungsten-based plasma-facing components (PFCs) in a burning fusion plasma environment, which includes modeling surface morphology evolution in either erosion or re-deposition regimes, and the recycling of hydrogen species. This requires the development of a leadership-scale computational code to predict PFC behavior that is well integrated to a suite of multiscale modeling techniques to bridge the scales needed to address complex physical and computational issues at the plasma surface interface and the transition region below the surface where neutron damage processes in the bulk dominate material behavior. Successful completion of this project will provide PFC simulation tools to evaluate steady-state performance of tungsten-based PFC and divertor components in burning plasma environments. This will enable the identification of critical experiments to confirm whether practical PFC solutions exist for magnetic fusion energy beyond ITER. More specifically, the research activities within this project focus on two broadly defined research thrusts: 1) Developing a new simulation code, Xolotl-PSI to predict PFC operating lifetime and performance, that is specifically designed to take advantage of leadership class computing facilities; and 2) Integrating and applying discrete particle-based, as well as continuum-based, multiscale modeling techniques to provide scientific discovery of the mechanisms controlling PFC and bulk materials evolution under fusion plasma and 14-MeV neutron exposure; in this thrust, the challenge of scale-bridging between atomistic/microstructural modeling and the continuum-scale of PFC device performance is achieved through multiscale modeling techniques. Throughout the grant period, research at UMass Amherst focused on the atomic-scale analysis of the dynamics and kinetics (transport and reactions) of small mobile helium clusters near surfaces and grain boundaries in plasma-exposed tungsten, as well as the proper parameterization and incorporation of these processes into our SciDAC team’s continuum-level cluster dynamics code (Xolotl). Our work also included characterization of large-scale molecular-dynamics (MD) simulation results of helium implantation into tungsten based on the findings of our analysis and comparisons of Xolotl simulation predictions with the large-scale MD simulation results for Xolotl validation purposes; emphasis was placed on the impact of helium cluster dynamics/kinetics on tungsten surface morphology, near-surface tungsten structure, and helium retention. Furthermore, our work included initiation of a research program on evaluating the impact of structural defects in tungsten due to plasma exposure (such as helium nanobubbles) on tungsten’s thermophysical properties, focusing on lattice thermal conductivity. Our studies contributed to a fundamental understanding of the effects of plasma-surface interactions on the dynamical response of plasma-facing materials in nuclear fusion devices and the development of predictive hierarchical multiscale computational tools for the quantitative description of the material’s dynamical response to plasma exposure.

36 MATERIALS SCIENCE↗

SciDAC – PSI: Plasma Surface Interactions involving Tungsten - A Summary of Project Accomplishments

Gaining physics understanding and predictive capabilities to describe the evolution of plasma facing components (PFC) requires simultaneously addressing complex and diverse physics occurring over a wide range of length and time scales, as well as integrating extensive physical processes across the plasma - surface - bulk materials boundaries. This requires development not only of detailed physics models and computational strategies at each of these scales, but computer science algorithms and methods to strongly couple them in a way that can be robustly validated through comparisons against available data and new experiments. Therefore, the objective of this project is to develop robust, high-fidelity simulation tools capable of predicting the PFC operating lifetime and the PFC impact on plasma contamination, recycling of hydrogenic species, and tritium retention in future magnetic fusion devices, with a focus on tungsten based material systems. Deploying these tools requires the development of a leadershipscale computational code, as well as a host of simulations that span the multiple scales needed to address complex physical and computational issues at the plasma - surface interface and the transition below the surface where neutron damage processes in the bulk material dominate behavior in multiple-component materials systems. Successful development will enable improved prediction of PFC performance needed to ensure magnetic fusion energy development beyond ITER.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Ray Trace Modeling Code

This document gives a brief overview of the basic theory of electromagnetic (EM) wave propagation through an inhomogeneous, non-stochastic plasma and the development of a computer code to model that propagation in three dimensional space. This code has been developed to account for extreme ionospheric refractory conditions, that is, propagation of electromagnetic waves near the geomagnetic poles, and significant electron density gradients in all three directions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Stochastic analog neutron transport with TRIPOLI-4 and FREYA: Bayesian uncertainty quantification for neutron multiplicity counting

From nuclear safeguards to homeland security applications, the need for the better modeling of nuclear interactions has grown over the past decades. Current Monte Carlo radiation transport codes compute average quantities with great accuracy and performance; however, performance and averaging come at the price of limited interaction-by-interaction modeling. These codes often lack the capability of modeling interactions exactly: for a given collision, energy is not conserved, energies of emitted particles are uncorrelated, and multiplicities of prompt fission neutrons and photons are uncorrelated. Many modern applications require more exclusive quantities than averages, such as the fluctuations in certain observables (e.g., the neutron multiplicity) and correlations between neutrons and photons. In an effort to meet this need, the radiation transport Monte Carlo code TRIPOLI-4® was modified to provide a specific mode that models nuclear interactions in a full analog way, replicating as much as possible the underlying physical process. Furthermore, the computational model FREYA (Fission Reaction Event Yield Algorithm) was coupled with TRIPOLI-4 to model complete fission events. As a result, FREYA automatically includes fluctuations as well as correlations resulting from conservation of energy and momentum.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

H I-to-H{sub 2} transitions and H I column densities in galaxy star-forming regions

We present new analytic theory and radiative transfer computations for the atomic-to-molecular (H I-to-H{sub 2}) transitions and the buildup of atomic hydrogen (H I) gas columns in optically thick interstellar clouds irradiated by far-UV (FUV) photodissociating radiation fields. We derive analytic expressions for the total H I column densities for (one-dimensional (1D)) planar slabs, for beamed or isotropic radiation fields, from the weak- to strong-field limits, for gradual or sharp atomic-to-molecular transitions, and for arbitrary metallicity. Our expressions may be used to evaluate the H I column densities as functions of the radiation field intensity and the H{sub 2}-dust-limited dissociation flux, the hydrogen gas density, and the metallicity-dependent H{sub 2} formation rate coefficient and FUV dust grain absorption cross section. We make the distinction between 'H I-dust' and 'H{sub 2}-dust' opacity, and we present computations for the 'universal H{sub 2}-dust-limited effective dissociation bandwidth'. We validate our analytic formulae with Meudon PDR code computations for the H I-to-H{sub 2} density profiles and total H I column densities. We show that our general 1D formulae predict H I columns and H{sub 2} mass fractions that are essentially identical to those found in more complicated (and approximate) spherical (shell-core) models. We apply our theory to compute H{sub 2} mass fractions and star-formation thresholds for individual clouds in self-regulated galaxy disks, for a wide range of metallicities. Our formulae for the H I columns and H{sub 2} mass fractions may be incorporated into hydrodynamics simulations for galaxy evolution.

79 ASTRONOMY AND ASTROPHYSICS↗

Error-correcting codes for fermionic quantum simulation

Utilizing the framework of \mathbb{Z}_2 ℤ 2 lattice gauge theories in the context of Pauli stabilizer codes, we present methodologies for simulating fermions via qubit systems on a two-dimensional square lattice. We investigate the symplectic automorphisms of the Pauli module over the Laurent polynomial ring. This enables us to systematically increase the code distances of stabilizer codes while fixing the rate between encoded logical fermions and physical qubits. We identify a family of stabilizer codes suitable for fermion simulation, achieving code distances of d=2,3,4,5,6,7, allowing correction of any \lfloor \frac{d-1}{2} \rfloor ⌊ d − 1 2 ⌋ -qubit error. In contrast to the traditional code concatenation approach, our method can increase the code distances without decreasing the (fermionic) code rate. In particular, we explicitly show all stabilizers and logical operators for codes with code distances of d=3,4,5. We provide syndromes for all Pauli errors and invent a syndrome-matching algorithm to compute code distances numerically.

Physics↗

Comparing Thick Target Neutron Yield Calculations for Alphas on F-19 using MCNP6 1.1 Beta with TENDL 2012 Libraries

Because of the heritage of MCNPX, the first production release of MCNP6{sup TM} used physics models, instead of ACE (A Compact Evaluated Nuclear Data File) formatted libraries, for simulating the transport of alpha particles at all energies, as MCNPX could not yet read ACE formatted light ion libraries. For non-Coulombic interactions, the physics models have suggested minimums of ∼ 20-200 MeV. The first production release of MCNP6, MCNP6{sup TM} 1.0, was still capable of transporting alphas to low energies; however, the physics models resulted in poor prediction of inelastic reactions at energies below the suggested minimums. This poorer prediction at low energies resulted in orders of magnitude lower neutron yields for events resulting from light ion interactions at low energies. For example, F-19(α,n)Na-22 from U-234 decay in UF{sub 6} produced poor neutron production results. Modeling these types of interactions correctly is vital for signal analysis for nonproliferation safeguards and nuclear security as well as for correctly characterizing source terms for radiation protection and shielding calculations. The TALYS computer code was developed to simulate nuclear reactions involving neutrons, photons, protons, deuterons, tritons, alphas and He-3 particles, in the 1 keV - 200 MeV energy range. TENDL is a nuclear data library, which provides the output of the TALYS nuclear model code system for direct use in applications (i.e. ACE formatted cross sections). Since 2008, TENDL had publicly provided ACE formatted libraries for alpha transport; however, not until the release of MCNP6{sup TM} 1.1 beta, had MCNP6 publicly possessed the capability to read such libraries. At the Radiation Protection and Shielding Division topical meeting in 2014, initial testing of MCNP6 1.1 beta showed that MCNP6 using TENDL 2012 resulted in poor prediction when compared to the compilation of experiment data provided in R. Heaton et al. Further comparisons for PuBe sources, using the MCNP6 1.1 beta spontaneous decay alpha feature coupled with alpha transport, were also given in the winter American Nuclear Society meeting in 2014, where the results showed large discrepancies with measured data. For F-19(α,n)Na-22 interactions, the R. Heaton et al. paper is a conglomeration of several important references; and the data provided by R. Heaton et al. used a numerical fit of the excitation function provided by Norman et al.. Norman et al. has recently published their (α,n) thick target yield data for PbF{sub 2} in tabular form, backing out the thick target yields of F-19(α,n)Na-22 and computing F{sub 2} and UF{sub 6} thick target neutron yields (as supplements to the PbF{sub 2} data). Here we compared measured thick target yields of E. B. Norman et al. to MCNP6 1.1 beta using TENDL 2012 libraries. Deterministically backing out the thick target yield from measured values involves using the stopping power. MCNP uses either the SPAR code or an interpolation of the Spar code and Bethe-Boch formula for computing stopping powers. As a result one may believe that these separate methods will arrive at separate thick target yields independent of the production cross section. In our MCNP calculations, we simulated the alpha until the alpha completely stopped in the medium. The energy loss in the condensed history algorithm is not continuous but discrete and related to the stopping powers. Because the neutron production yield is energy dependent, the energy loss dictates the emission of secondary neutrons; and therefore the difference in stopping powers used may have some slight effect on the yield difference. For this study, we chose to use the default condensed history algorithm setup, while future studies should address tightening steps in the condensed history algorithm to prove whether or not choice of stopping power actually matters. The fact that all 5 evaluated isotopic compositions resulted in different thick target yield percent differences does warrant this type of investigation. A typical user may not be only interested in integral emission, taking 10 s to 100 s of processor hours to simulate, but rather a timely generation of the spectra. Such an application would require biasing the production of secondaries from alpha sources such that millions of secondaries could be produced, emulating a converged energy dependent spectra. Neutron production biasing from alpha sources does not currently exist; however, developing a biasing algorithm for neutron production from alpha sources should be investigated in the future.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Three-dimensional simulations of reshocked inclined Richtmyer-Meshkov instability: Effects of initial perturbations

The effect of initial perturbations on the evolution of the inclined Richtmyer-Meshkov turbulent mixing layer before and after reshock initiated by a shock wave with Mach number 1.55 is investigated through three-dimensional (3D) simulations using the flash code. The 3D simulations aim to reproduce both predominantly single-mode and multimode interfaces between light and heavy gases (N 2 -CO 2 , Atwood number, A≈0.22; amplitude to wavelength ratio of 0.088) which were created in an inclined shock tube facility to analyze the effects of initial conditions on mixing development in the entire flow field. The two-dimensional center slices of 3D simulations are compared with the experimental results to validate the computational code. Mixing width, mixed mass, mixed-mass thickness, and circulation in addition to concentration fields are shown to be in good agreement with the experimental data. The three-dimensional density and vorticity fields are first presented to qualitatively describe the flow behavior before and after reshock. Several measured density/velocity-related quantities indicate that the growth of the mixing material is strongly dependent on initial conditions. Before reshock and at early times after reshock, flow is clearly maintaining the memory of initial perturbations. However, at late time after reshock, although the large wavelength feature still dominates the flow motion, and the morphology of the two different interfaces indicates several differences, by breakdown of large-scale coherent structures to much finer scales, the memory of small scales of the multimode initial perturbation is not as clear as pre-reshock. Regarding three-dimensionality of the flow, before reshock in the multimode case, the baroclinic vorticity production, circulation, turbulent kinetic energy, and turbulent mass flux suggest that the small-scale roll-up features along the large inclined wavelength quickly evolves in all three dimensions. The coherent vortex tubes break down to smaller wormlike vortex structures, and turbulent fluctuations in the out-of-plane dimension are comparable to the spanwise direction. After reshock, this three-dimensionality of mixing growth was observed in the flow for both initial conditions. The results of this work represent a significant extension of previous computational studies performed on this specific topic. A different code with a different numerical method is validated through comparison with the experimental data. The initial perturbations are directly measured from the experimental results. Moreover, the entire three-dimensional experimental shock tube domain is simulated, and more quantities are investigated to understand the mixing mechanism and instability evolution in all three dimensions.

42 ENGINEERING↗

Parallelized real-time physics codes for plasma control on DIII-D

A real-time safe multi-threading library was developed on the DIII-D plasma control system to optimize the real-time TORBEAM and real-time STRIDE physics codes. These physics codes are crucial for future fusion power plant operation as they provide information about electron cyclotron wave propagation and heating as well as inform about ideal plasma stability limits. The real-time TORBEAM code executed consistently in under 20 ms while the real-time STRIDE code computes in 100 ms. The multi-threading library developed in this work can be applied to other real-time physics-based codes that will be crucial for the next generation of fusion devices.

DIII-D↗

Final Technical Report for Years 1-4 of the Early Career Research Project "Viscosity and equation of state of hot and dense QCD matter" - ARRA portion

The Section below summarizes research activities and achievements during the first four years of the PI’s Early Career Research Project (ECRP). Two main areas have been advanced: i) radiative 3 ↔ 2 radiative transport, via development of a new computer code MPC/Grid that solves the Boltzmann transport equation in full 6+1D (3X+3V+time) on both single-CPU and parallel computers; ii) development of a self-consistent framework to convert viscous fluids to particles, and application of this framework to relativistic heavy-ion collisions, in particular, determination of the shear viscosity. Year 5 of the ECRP is under a separate award number, and therefore it has its own report document ’Final Technical Report for Year 5 of the Early Career Research Project “Viscosity and equation of state of hot and dense QCDmatter”’ (award DE-SC0008028). The PI’s group was also part of the DOE JET Topical Collaboration, a multi-institution project that overlapped in time significantly with the ECRP. Purdue achievements as part of the JET Topical Collaboration are in a separate report “Final Technical Report summarizing Purdue research activities as part of the DOE JET Topical Collaboration” (award DE-SC0004077).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Evaporation Submodel Development for Volume of Fluid (eVOF) Method Applicable to Spray-Wall Interaction Including Film Characteristics with Validation at High Pressure and Temperature Conditions

Internal combustion engines have seen a great evolution over the last several decades through application of high pressure direct injection, multiple injections, and other technologies to reduced fuel consumption, NOx, and PM. Although combustion systems with advanced injection strategies have been studied extensively, there exists a significant fundamental knowledge gap on the fuel-spray interactions with the piston surface and chamber walls. Advanced computational codes validated with experimental techniques have to be developed for accurate representation of the drop impingement, fuel film formation, and vaporization. Current engine CFD (Computational Fluid Dynamics) spray models utilize a Lagrangian framework for modeling which lacks critical considerations of the physics pertaining to these interactions and thus requiring extensive parameterization, tuning and validation. The team from Michigan Technological University, University of Massachusetts Dartmouth, and Argonne National Laboratory is composed of experts in sprays, combustion, engines and CFD with a wide spectrum of knowledge including specific expertise in the area under consideration. In the proposed work, a VOF (Volume of Fluid) modeling approach has been adopted for the spray-wall interaction, film formation and spreading, and vaporization. With the inclusion of a vaporization submodel, a more predictive and accurate simulation of the spray-film was performed without extensive need of parameterization and tuning. Extensive experimentation of the spray-wall interaction under the range of conditions matching the thermodynamic and surface temperatures that occur in diesel and gasoline engines were conducted to validate the SWI submodels and for development of the evaporation submodel, which has been implemented in the flow solver.

42 ENGINEERING↗

FUEL PERFORMANCE MODELING OF REACTIVITY-INITIATED ACCIDENTS USING THE BISON CODE

The Fukushima Daiichi nuclear accidents in 2011 sparked considerable interest in the U.S. to develop new nuclear fuel with enhanced accident tolerance. Throughout the development of these new fuel concepts they will be extensively modeled using specialized computer codes and experimentally tested for a variety of different postulated accident scenarios. One accident scenario of interest, reactivity-initiated accident, is a nuclear reactor event involving a sudden increase in fission rate that causes a rapid increase in reactor power and temperature of the fuel which can lead to the failure of the fuel rods and a release of radioactive material. The focus of this work will be on the fuel performance modeling of reactivity-initiated accidents using the BISON code being developed at Idaho National Laboratory. The overall goal of this work is to provide the best possible modeling predictions for future experimental tests. Accurate predictive capability modeling using BISON is important for safe operation of these tests and provides a cheaper alternative to the expensive experiments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Massively-parallel electron dynamics calculations in real-time and real-space: Toward applications to nanostructures of more than ten-nanometers in size

A highly efficient program of massively parallel calculations for electron dynamics has been developed in an effort to apply the method to optical response of nanostructures of more than ten-nanometers in size. The approach is based on time-dependent density functional theory calculations in real-time and real-space. The computational code is implemented by using simple algorithms with a finite-difference method in space derivative and Taylor expansion in time-propagation. Since the computational program is free from the algorithms of eigenvalue problems and fast-Fourier-transformation, which are usually implemented in conventional quantum chemistry or band structure calculations, it is highly suitable for massively parallel calculations. Benchmark calculations using the K computer at RIKEN demonstrate that the parallel efficiency of the program is very high on more than 60 000 CPU cores. The method is applied to optical response of arrays of C{sub 60} orderly nanostructures of more than 10 nm in size. The computed absorption spectrum is in good agreement with the experimental observation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Impedance computations and beam-based measurements: A problem of discrepancy

High intensity of particle beams is crucial for high-performance operation of modern electron-positron storage rings, both colliders and light sources. The beam intensity is limited by the interaction of the beam with self-induced electromagnetic fields (wake fields) proportional to the vacuum chamber impedance. For a new accelerator project, the total broadband impedance is computed by element-wise wake-field simulations using computer codes. For a machine in operation, the impedance can be measured experimentally using beam-based techniques. In this article, a comparative analysis of impedance computations and beam-based measurements is presented for 15 electron-positron storage rings. The measured data and the predictions based on the computed impedance budgets show a significant discrepancy. For this article, three possible reasons for the discrepancy are discussed: interference of the wake fields excited by a beam in adjacent components of the vacuum chamber, effect of computation mesh size, and effect of insufficient bandwidth of the computed impedance.

43 PARTICLE ACCELERATORS↗