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NASA NTRS2012

Linear Estimation of Particle Bulk Parameters from Multi-Wavelength Lidar Measurements

An algorithm for linear estimation of aerosol bulk properties such as particle volume, effective radius and complex refractive index from multiwavelength lidar measurements is presented. The approach uses the fact that the total aerosol concentration can well be approximated as a linear combination of aerosol characteristics measured by multiwavelength lidar. Therefore, the aerosol concentration can be estimated from lidar measurements without the need to derive the size distribution, which entails more sophisticated procedures. The definition of the coefficients required for the linear estimates is based on an expansion of the particle size distribution in terms of the measurement kernels. Once the coefficients are established, the approach permits fast retrieval of aerosol bulk properties when compared with the full regularization technique. In addition, the straightforward estimation of bulk properties stabilizes the inversion making it more resistant to noise in the optical data. Numerical tests demonstrate that for data sets containing three aerosol backscattering and two extinction coefficients (so called 3 + 2 ) the uncertainties in the retrieval of particle volume and surface area are below 45% when input data random uncertainties are below 20 %. Moreover, using linear estimates allows reliable retrievals even when the number of input data is reduced. To evaluate the approach, the results obtained using this technique are compared with those based on the previously developed full inversion scheme that relies on the regularization procedure. Both techniques were applied to the data measured by multiwavelength lidar at NASA/GSFC. The results obtained with both methods using the same observations are in good agreement. At the same time, the high speed of the retrieval using linear estimates makes the method preferable for generating aerosol information from extended lidar observations. To demonstrate the efficiency of the method, an extended time series of observations acquired in Turkey in May 2010 was processed using the linear estimates technique permitting, for what we believe to be the first time, temporal-height distributions of particle parameters.

linear estimation↗

DOE OSTI2024

A generalized analytical energy balance model for evaluating agglomeration from a binary collision of wet particles

Agglomeration of wet particles, i.e., particles coated with a thin liquid layer, is a common phenomenon in many processes like fluidized bed combustion of low rank fuels. The availability of an agglomeration model that can evaluate the outcome of a binary collision between wet particles differing in solid particle properties, liquid layer thicknesses, and initial collision (impact) speeds is essential for obtaining a comprehensive understanding on the existing processes experiencing wet particle agglomeration or for a successful development of new processes with high chances of wet particle agglomeration. This study presents a generalized agglomeration model on the basis of energy conservation before and after collision when colliding wet particles may differ in solid particle properties, liquid layer thicknesses, and impact speeds. The model was established based on the approximate values of energy losses that may happen during the collision. It incorporates body forces, solid-solid contacting, liquid capillary, and viscous contributions, as well as the liquid bridge volume effect. Predictions of the new model for collision outcomes of identical wet particles were like those from an analytical energy balance model developed recently by the group for identical wet particles. We also validated the new model by experimental data from literature. The results of a collision direction analysis indicated that the direction often has a minimal effect on the collision outcome in many practical scenarios. The results of Monte Carlo uncertainty analyses with the new model revealed that proper estimations of impact speed, under capillary limiting conditions, and thickness of coating layers and asperity heights, under viscous limiting conditions, are critical for the realistic prediction of collision outcomes at impact speeds close to critical impact speed, i.e., the minimum particle speed required for the particles to rebound.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Correlating Broadband Photoluminescence with Structural Dynamics in Layered Hybrid Halide Perovskites

The emission of white light from a single material is atypical and is of interest for solid-state lighting applications. Broadband light emission has been observed in some layered perovskite derivatives, A 2 PbBr 4 (A = R-NH 3 + ), and correlates with static structural distortions corresponding to out-of-plane tilting of the lead bromide octahedra. While materials with different organic cations can yield distinct out-of-plane tilts, the underlying origin of the octahedral tilting remains poorly understood. Using high energy resolution (e.g., quasi-elastic) neutron scattering, this contribution details the rotational dynamics of the organic cations in A 2 PbBr 4 materials where A = n-butylammonium (nBA), 1,8-diaminooctammonium (ODA), and 4-aminobutyric acid (GABA). The organic cation dynamics differentiate (nBA) 2 PbBr 4 from (ODA)PbBr 4 or (GABA) 2 PbBr 4 in that the larger spatial extent of dynamics of nBA yields a larger effective cation radius. The larger effective volume of the nBA cation in (nBA) 2 PbBr 4 yields a closer to ideal A-site geometry, preventing the out-of-plane tilt and broadband luminescence. In all three compounds, we observe hydrogen dynamics attributed to rotation of the ammonium headgroup and at a time scale faster than the white light photoluminescence studied by time-correlated single photon counting spectroscopy. This supports a previous assignment of the broadband emission as resulting from a single ensemble, such that the emissive excited state experiences many local structures faster than the emissive decay. Furthermore, the findings presented here highlight the role of the organic cation and its dynamics in hybrid organic–inorganic perovskites and white light emission.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Alloying multiple halide perovskites on the same sublattice in search of stability and target band gaps

Single-component halide perovskites (HPs) rarely satisfy all the necessary criteria for optoelectronic applications, such as achieving an optimal band gap while maintaining high chemical and structural stability. Alloying halide perovskites has emerged as a promising strategy, not only to enhance stability but also to fine-tune their electronic and optical properties. In this work, we explore multiple degrees of freedom in alloy design, considering different substitution sublattices sites (A, B, or X in ABX3 perovskites), various chemical species (isovalent and hetero-valent elements), and multi-component compositions on a given sublattice. Using first-principles calculations based on density functional theory (DFT), we investigate how compositional variations influence the electronic (band gap) and structural properties (mixing enthalpy) of HP alloys. Our approach employs the polymorphous cell model, allowing full local relaxation which breaks local symmetry while preserving global cubic symmetry—an essential framework for accurately modeling HPs. Our results reveal that X-site mixing (halogen substitution) primarily affects the valence band maximum, allowing target band gap engineering. Additionally, variations in halogen radii introduce internal strain through octahedral distortions, influencing the mixing enthalpy. A-site substitution, while not directly contributing to the band edge states, modifies structural stability via volume effects, indirectly impacting the band gap. B-site alloying plays a dominant role in band gap modulation, leading to either positive or negative band gap bowing. Specifically, isovalent B-site mixing (Sn–Pb) induces strong positive bowing, where the alloy band gap is smaller than the average gap of parent compounds, whereas hetero-valent mixing (Cd–Pb) results in pronounced negative bowing. As an aside, we investigate the competition between the excess energy of disordered alloys vs. that of long-range ordered double perovskites of the same compositions, seeking examples of ordered phases emerging from disordered alloys. Furthermore, our findings provide fundamental insights into the electronic and structural behavior of HP alloys, offering valuable design principles for the development of stable and efficient materials for next-generation photovoltaic and optoelectronic devices.

14 SOLAR ENERGY↗

DOE OSTI2021

X-ray diffraction and equation of state of the C–S–H room-temperature superconductor

X-ray diffraction indicates that the structure of the recently discovered carbonaceous sulfur hydride (C–S–H) room-temperature superconductor is derived from previously established van der Waals compounds found in the H 2 S–H 2 and CH 4 –H 2 systems. Crystals of the superconducting phase were produced by a photochemical synthesis technique, leading to the superconducting critical temperature T c of 288 K at 267 GPa. X-ray diffraction patterns measured from 124 to 178 GPa, within the pressure range of the superconducting phase, are consistent with an orthorhombic structure derived from the Al 2 Cu-type determined for (H 2 S) 2 H 2 and (CH 4 ) 2 H 2 that differs from those predicted and observed for the S–H system at these pressures. The formation and stability of the C–S–H compound can be understood in terms of the close similarity in effective volumes of the H 2 S and CH 4 components, and denser carbon-bearing S–H phases may form at higher pressures. Furthermore, the results are crucial for understanding the very high superconducting T c found in the C–S–H system at megabar pressures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Small angle scattering of diblock copolymers profiled by machine learning

We outline a machine learning strategy for quantitively determining the conformation of AB-type diblock copolymers with excluded volume effects using small angle scattering. Complemented by computer simulations, a correlation matrix connecting conformations of different copolymers according to their scattering features is established on the mathematical framework of a Gaussian process, a multivariate extension of the familiar univariate Gaussian distribution. We show that the relevant conformational characteristics of copolymers can be probabilistically inferred from their coherent scattering cross sections without any restriction imposed by model assumptions. This work not only facilitates the quantitative structural analysis of copolymer solutions but also provides the reliable benchmarking for the related theoretical development of scattering functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Liquid state theory of the structure of model polymerized ionic liquids

We employ polymer integral equation theory to study a simplified model of semiflexible polymerized ionic liquids (PolyILs) that interact via hard core repulsions and short range screened Coulomb interactions. The multi-scale structure in real and Fourier space of PolyILs (ions chosen to mimic Li, Na, K, Br, PF 6 , and TFSI) are determined as a function of melt density, Coulomb interaction strength, and ion size. Comparisons with a homopolymer melt, a neutral polymer–solvent-like athermal mixture, and an atomic ionic liquid are carried out to elucidate the distinct manner that ions mediate changes of polymer packing, the role of excluded volume effects, and the influence of chain connectivity, respectively. The effect of Coulomb strength depends in a rich manner on ion size and density, reflecting the interplay of steric packing, ion adsorption, and charge layering. Ion-mediated bridging of monomers is found, which intensifies for larger ions. Intermediate range charge layering correlations are characterized by a many-body screening length that grows with PolyIL density, cooling, and Coulomb strength, in disagreement with Debye–Hückel theory, but in accord with experiments. Qualitative differences in the collective structure, including an ion-size-dependent bifurcation of the polymer structure factor peak and pair correlation function, are predicted. The monomer cage order parameter increases significantly, but its collective ion counterpart decreases, as ions become smaller. Such behaviors allow one to categorize PolyILs into two broad classes of small and large ions. Furthermore, dynamical implications of the predicted structural results are qualitatively discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

The role of focusing geometry in MeV x-ray production from petawatt laser–solid interaction

Relativistic laser–plasma interactions provide a compact and flexible route to generating bright, ultrashort pulses of MeV x rays, with applications in high-energy density science, nuclear physics, and radiography. Despite extensive study of intensity scaling in laser-driven electron acceleration, the role of focusing geometry and focal-volume effects in MeV radiation production remains insufficiently understood. Here, we present experimental and kinetic simulation results from the Texas Petawatt Laser (120 J, 140 fs) in which the focusing geometry (f/3 or f/1.5) is varied, while the laser energy and pulse duration are fixed. Experimentally, the f/3 geometry produces approximately three times more MeV radiation than the f/1.5 geometry, despite its twofold lower nominal vacuum intensity. This result is based on the time-integrated radiation per unit solid angle, as measured along the diagnostic line of sight. Three-dimensional particle-in-cell simulations reproduce this trend when a modest (10s of μm) effective focal plane shift is introduced, demonstrating that relativistic laser–plasma coupling is highly sensitive to focal geometry in the presence of a preplasma. This behavior is consistent with differences in interaction length and effective intensity at the critical surface between the two configurations. The sensitivity of the tightly focused f/1.5 configuration ($z_R ≈$⁠ 5 μ m) reflects the combined influence of thermal lensing and an extended preplasma, while the f/3 geometry (⁠$z_R ≈$ 80 μ m) remains comparatively robust. These results demonstrate a breakdown of conventional intensity scaling and identify focusing geometry as a critical control parameter for MeV electron and x-ray generation at petawatt powers. Implications for laser–plasma-based radiographic facilities are also discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Cosmological neutrino mass: a frequentist overview in light of DESI

We derive constraints on the neutrino mass using a variety of recent cosmological datasets, including DESI BAO, the full-shape analysis of the DESI matter power spectrum and the one-dimensional power spectrum of the Lyman-α forest (P1D) from eBOSS quasars as well as the cosmic microwave background (CMB). The constraints are obtained in the frequentist formalism by constructing profile likelihoods and applying the Feldman-Cousins prescription to compute confidence intervals. This method avoids potential prior and volume effects that may arise in a comparable Bayesian analysis. Parabolic fits to the profiles allow one to distinguish changes in the upper limits from variations in the constraining power σ of the different data combinations. We find that all profiles in the ΛCDM model are cut off by the ∑m ν ≥ 0 bound, meaning that the corresponding parabolas reach their minimum in the unphysical sector. The most stringent 95% C.L. upper limit is obtained by the combination of DESI DR2 BAO, Planck PR4 and CMB lensing at 53 meV, below the minimum of 59 meV set by the normal ordering. The corresponding constraining power σ is 43 meV, which highlights the importance of the cut-off by negative values in the determination of the upper limit. Extending ΛCDM to non-zero curvature and w 0 w a CDM relaxes the constraints past 59 meV again, but only w 0 w a CDM exhibits profiles with a minimum at a positive value. Additionally, we extend the formalism to constrain the lightest neutrino mass. For DESI DR2 BAO, Planck PR4 and CMB lensing, we find confidence limits at 20 and 19 meV for normal and inverted ordering, respectively. Using a combination of DESI DR1 full-shape, BBN and eBOSS Lyman-α P1D, we successfully constrain the neutrino mass independently of the CMB. This combination yields m l ≤ 97 and 98 meV in the normal and inverted orderings, and total neutrino mass ∑m ν ≤ 285 meV (95% C.L.). The addition of DESI full-shape or Lyman-α P1D to CMB and DESI BAO results in small but noticeable improvement of the constraining power of the data. Lyman-α free-streaming measurements especially improve the constraint. Since they are based on eBOSS data, this sets a promising precedent for upcoming DESI data.

Frequentist statistics↗

DOE OSTI2026

Cosmological constraints from a joint DESI DR1 Full-Shape and DR2 BAO

We present a cosmological analysis combining full-shape (FS) clustering measurements from the Dark Energy Spectroscopic Instrument (DESI) DR1 with baryon acoustic oscillation (BAO) measurements from DESI DR2. To achieve a robust combination that accounts for the correlation between the two data releases, we employ the ShapeFit compression method and estimate the joint covariance using EZmocks. This compressed approach inherently mitigates the prior volume effects that have previously dominated Bayesian constraints from DESI data with minimal external priors. Consequently, we obtain — for the first time within a Bayesian framework — reliable DESI-only constraints on extensions to ΛCDM using only a Big Bang Nucleosynthesis prior on the baryon density and a wide prior on the spectral index. In flat ΛCDM, we find Ω m = 0.3035 ± 0.0085, h = 0.6876 ± 0.0059, and σ 8 = 0.822 ± 0.034. For the w 0 w a CDM dynamical dark energy model, we measure w 0 = -0.49 ± 0.25 and w a = -1.52 ± 0.77, improving constraints by ∼ 30% relative to the analogous DR1 measurement and reducing the discrepancy with ΛCDM to 1.4σ when compared to BAO only analyses. We also report competitive limits on the sum of neutrino masses and spatial curvature. This work demonstrates that the ShapeFit compression provides a prior-robust and computationally efficient pathway to constrain beyond-ΛCDM physics with large-scale structure.

baryon acoustic oscillations↗

DOE OSTI2023

Cosmic variance and the inhomogeneous UV luminosity function of galaxies during reionization

When the first galaxies formed and starlight escaped into the intergalactic medium to reionize it, galaxy formation and reionization were both highly inhomogeneous in time and space, and fully coupled by mutual feedback. To show how this imprinted the UV luminosity function (UVLF) of reionization-era galaxies, we use our large-scale, radiation-hydrodynamics simulation CoDa II to derive the time- and space-varying halo mass function and UVLF, from z ≃ 6–15. That UVLF correlates strongly with local reionization redshift: earlier-reionizing regions have UVLFs that are higher, more extended to brighter magnitudes, and flatter at the faint end than later-reionizing regions observed at the same z. In general, as a region reionizes, the faint-end slope of its local UVLF flattens, and, by z = 6 (when reionization ended), the global UVLF, too, exhibits a flattened faint-end slope, ‘rolling-over’ at M UV ≳ -17. CoDa II’s UVLF is broadly consistent with cluster-lensed galaxy observations of the Hubble Frontier Fields at z = 6–8, including the faint end, except for the faintest data point at z = 6, based on one galaxy at M UV = -12.5. According to CoDa II, the probability of observing the latter is $\sim 5~{{\ \rm per\ cent}}$. However, the effective volume searched at this magnitude is very small, and is thus subject to significant cosmic variance. Here, we find that previous methods adopted to calculate the uncertainty due to cosmic variance underestimated it on such small scales by a factor of 2–4, primarily by underestimating the variance in halo abundance when the sample volume is small.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Feasibility of measuring the speed of sound of the quark-gluon plasma from the multiplicity and mean 𝑝 𝑇 of ultracentral heavy-ion collisions

The mean transverse momentum ⟨𝑝 𝑇 ⟩ of hadrons has been observed experimentally and in numerical simulations to have a power-law dependence on the hadronic multiplicity 𝑁 in ultracentral relativistic heavy-ion collisions: ⟨𝑝 𝑇 ⟩∝𝑁 𝑏 UC . It has been put forward that this exponent 𝑏 UC is the speed of sound of quark-gluon plasma measured at a temperature determined from ⟨𝑝 𝑇 ⟩. We study step by step the connection between (i) the energy and entropy of hydrodynamic simulations and (ii) experimentally measurable observables. We show that an argument based on energy and entropy should yield an exponent equal to the pressure over energy density 𝑃/ɛ, rather than the speed of sound 𝑐$_s^2$; however, we also observe that ⟨𝑝 𝑇 ⟩ and 𝑁 are not sufficiently accurate proxies for the energy and entropy to make this possible in practice. From simulations, we find that the exponent 𝑏 UC is significantly different whether the “effective volume” is strictly constant or not, a condition that cannot be enforced experimentally. Additional tests using a modified equation of state find that the exponent 𝑏 UC exhibits a variable degree of correlations with the speed of sound and with 𝑃/ɛ, but is not an accurate measurement of either quantity in general.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Rotating synchrotron radiation: Photon emission from magnetized and rotating quark-gluon plasma

This paper investigates the production of nonprompt photons originating from rotating synchrotron radiation (RoSyRa), specifically the emission of photons by a rigidly rotating quark-gluon plasma in thermal equilibrium, in the presence of an external magnetic field. We compute the nonprompt photon spectrum and its elliptic flow (𝑣 2 ) at midrapidity. In particular, we investigate the finite-volume effects. We find that at low transverse momentum, the magnetic field induces a significant 𝑣 2 , while the plasma rotation boosts the synchrotron radiation of negatively charged quarks. These findings make RoSyRa a viable candidate mechanism to resolve the “direct photon puzzle.”

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Real-time estimators for scattering observables: A full account of finite-volume errors for quantum simulation

The real-time correlators of quantum field theories can be directly probed through new approaches to simulation, such as quantum computing and tensor networks. This provides a new framework for computing scattering observables in lattice formulations of strongly interacting theories, such as lattice quantum chromodynamics. In this paper, we prove that the proposal of real-time estimators of scattering observables is universally applicable to all scattering observables of gapped quantum field theories. All finite-volume errors are exponentially suppressed, and the rate of this suppression is controlled by the regulator considered, namely, a displacement of the spectrum of the theory into the complex plane. A partial restoration of Lorentz symmetry by averaging over different boosts gives an additional suppression of finite volume errors. Our results also apply to the simulation of wave packet scattering, where a similar averaging is performed to construct the wave packets that regulate the finite volume effects. This result represents a necessary key step toward determining a broad class of scattering observables via quantum computing that are currently inaccessible via classical computing. Such observables are relevant for various applications, including hadron spectroscopy, hadron structure, and precision tests of the Standard Model. We also comment on potential applications of our results to traditional computational schemes.

Burbano, Ivan M. [University of California, Berkel↗

DOE OSTI2022

High- Q Microwave Dielectric Resonator for Axion Dark-Matter Haloscopes

The frequency band 1–15 GHz provides exciting prospects for resonant axion haloscopes as indicated by cosmological and astrophysical arguments. Among the challenges currently addressed to reach the required sensitivity, the development of high-quality factor cavities that tolerate multitesla fields plays a central role. We report a three-dimensional resonator based on a right-circular copper cavity with hollow cylinders that confine higher-order modes around the cylinder axis. Its effective volume at 10.3 GHz is 3.4 × 10 − 2 l, and under an 8-T field we measure an internal quality factor of more than nine million. A fine-tuning system limited to approximately 1 -MHz range is tested, useful for understanding the conditions required to run a haloscope with a cavity exceeding the axion quality factor. The cavity parameters we report demonstrate the potential of this unique resonator to probe galactic dark-matter axion at scan rates exceeding 2 MHz/day when the cavity is readout by a quantum-limited receiver.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Real-time quantum calculations of phase shifts using wave packet time delays

We present a method to extract the phase shift of a scattering process using the real-time evolution in the early and intermediate stages of the collision in order to estimate the time delay of a wave packet. This procedure is convenient when using noisy quantum computers for which the asymptotic out-state behavior is unreachable. We demonstrate that the challenging Fourier transforms involved in the state preparation and measurements can be implemented in 1+1 dimensions with current trapped ion devices and IBM quantum computers. We compare quantum computations of the time delays obtained in the one-particle quantum mechanics limit and the scalable quantum field theory formulation with accurate numerical results. We discuss the finite volume effects in the Wigner formula connecting time delays to phase shifts. The results reported involve two- and four-qubit calculations, and we discuss the possibility of larger scale computations in the near future.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Localized modes in the IR phase of QCD

Infrared (IR) dimension function d IR ( λ ) characterizes the space effectively utilized by QCD quarks at Dirac scale λ , and indirectly the space occupied by glue fields. It was proposed that its nonanalytic behavior in thermal reflects the separation of QCD system into an IR component and an independent bulk. Here we study the “plateau modes” in the IR component, whose dimensional properties were puzzling. Indeed, in the recent scenario of transition to IR phase, this low-dimensional plateau connects the Anderson-like mobility edge λ IR = 0 in Dirac spectrum with mobility edges ± λ A . For this structure to be truly Anderson-like, plateau modes have to be exponentially localized, implying that both the effective distances L eff ∝ L γ and the effective volumes V eff ∝ L d IR in these modes grow slower than any positive power of IR cutoff L . Although γ = 0 was confirmed in the plateau, it was found that d IR ≈ 1 . Here we apply the recently proposed technique to the problem. We conclude that a plateau mode of pure-glue QCD at UV cutoff a = 0.085 fm occupies a subvolume of IR dimension zero with probability at least 0.9999, substantiating this aspect of metal-to-critical scenario to a respective degree. Published by the American Physical Society 2024

Astronomy & Astrophysics↗

DOE OSTI2024

b ¯ b ¯ u d and b ¯ b ¯ u s tetraquarks from lattice QCD using symmetric correlation matrices with both local and scattering interpolating operators

We study the b ¯ b ¯ u d tetraquark with quantum numbers I ( J P ) = 0 ( 1 + ) as well as the b ¯ b ¯ u s tetraquark with quantum numbers J P = 1 + using lattice QCD. We improve on existing work by including both local and scattering interpolating operators on both sides of the correlation functions and use symmetric correlation matrices. This allows not only a reliable determination of the energies of QCD-stable tetraquark ground states, but also of low-lying excited states, which are meson-meson scattering states. The latter is particularly important for future finite-volume scattering analyses. Here, we perform chiral and continuum extrapolations of just the ground-state energies, for which finite-volume effects are expected to be small. Our resulting tetraquark binding energies, − 100 ± 10 − 51 + 36 MeV for b ¯ b ¯ u d and − 30 ± 3 − 31 + 11 MeV for b ¯ b ¯ u s , are consistent with other recent lattice-QCD predictions. Published by the American Physical Society 2024

Astronomy & Astrophysics↗