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At least 541 records · Page 30

3D reconstruction and neural rendering for adversarial machine learning

While evasion attacks on computer vision systems have been widely studied, creating attacks that remain effective under significant changes in viewpoint continues to be challenging. Traditional approaches often rely on affine transformations of images, but these approaches degrade at larger perspective shifts and often produce unrealistic or ineffective perturbations. Recent methods use differentiable renderers to improve viewpoint robustness, but they typically depend on manually constructed 3D models. We introduce a semi-automated pipeline that generates physically printable and perspective-invariant adversarial patches using only a small set of 2D images. Our method integrates 3D reconstruction, neural rendering, adversarial patch optimization, and an object detection victim model into a unified workflow. We use 2D Gaussian Splatting for high fidelity mesh reconstruction and FlexPara for surface parameterization that produces texture maps suitable for patch editing. Together, these components form a fully differentiable pipeline in PyTorch3D that links texture modification to model outputs, enabling efficient optimization of patches that remain effective across many viewpoints. The complete process, from image capture to patch printing and physical evaluation, can be completed within a few hours. We demonstrate the effectiveness of the resulting patches through attacks on the YOLOv8 object detection model and discuss remaining challenges and opportunities for improving robustness and scalability.

Singhvi, Vivaan [ORNL] (ORCID:0009000586288221)↗

Extreme shear-deformation-induced modification of defect structures and hierarchical microstructure in an Al–Si alloy

Abstract Extreme shear deformation is used for several material processing methods and is unavoidable in many engineering applications in which two surfaces are in relative motion against each other while in physical contact. The mechanistic understanding of the microstructural evolution of multi-phase metallic alloys under extreme shear deformation is still in its infancy. Here, we highlight the influence of shear deformation on the microstructural hierarchy and mechanical properties of a binary as-cast Al-4 at.% Si alloy. Shear-deformation-induced grain refinement, multiscale fragmentation of the eutectic Si-lamellae, and metastable solute saturated phases with distinctive defect structures led to a two-fold increase in the flow stresses determined by micropillar compression testing. These results highlight that shear deformation can achieve non-equilibrium microstructures with enhanced mechanical properties in Al–Si alloys. The experimental and computational insights obtained here are especially crucial for developing predictive models for microstructural evolution of metals under extreme shear deformation.

36 MATERIALS SCIENCE↗

Alkaline salt-promoted construction of hydrophilic and nitrogen deficient graphitic carbon nitride with highly improved photocatalytic efficiency

Graphitic carbon nitride (g-C 3 N 4 ) possesses fascinating merits, but its practical applications are limited by the inferior properties of limited visible-light sorption, rapid recombination of photo-excited charge carriers and low electrical conductivity. Introduction of N-defects is an efficient approach to tune its optical properties, but strategies capable of creating abundant vacancies and simultaneously maintaining the highly crystalline architecture are still limited and highly desired. In this work, a facile construction methodology was demonstrated to afford g-C 3 N 4 with abundant N vacancies, high crystallinity, a hydrophilic surface structure, a small particle size, and an increased surface area under neat and mild conditions. Furthermore, the essence of our approach lies in the treatment of the bulk g-C 3 N 4 precursor with an alkaline salt (LiN(SiMe 3 ) 2 ) with a low melting point, moderate nucleophilicity, and easy removal procedures. The unique structural properties of the afforded ND-g-C 3 N 4 allow for a significantly redshifted absorption edge and enhanced charge carrier separation, leading to superior photocatalytic hydrogen evolution performance three times that obtained by pristine g-C 3 N 4 . The modification strategy developed herein sheds light on the fabrication of g-C 3 N 4 -based materials with improved photocatalytic efficiency via efficient introduction of N defects, variation of the surface structure, and retention of the high crystallinity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Synthetic Metal Atomic Layer Deposition Tool (Final Report)

As part of the Cyclotron Road program, Laminera Inc. worked towards development of atomic layer deposition process customizations and tool modifications to produce synthetic metal films at commercial scale and improve the film quality. Today's state-of-the-art in atomic layer deposited synthetic metal technology is only possible at a research-scale because current tools have practical limitations for scaling industrially and generating high conductivity films. Ultrathin, conformal synthetic metal films have many possible applications such as high surface area nanoporous electrodes for supercapacitors and water desalination devices; protective electrode coatings for electrochemical devices; seed layers for semiconductor device fabrication; or metallic component stabilizing coatings that enable enhanced storage density in next generation hard disk drives. The best synthetic metal conductive and plasmonic properties have been demonstrated using sputtering, which relies on high temperature sputtering with substrate dependent and directional growth limiting usage. This work explored refining process and tool modifications to create ultrathin, conformal, synthetic metal films that can be deposited with high quality over complex three-dimensional surfaces.

36 MATERIALS SCIENCE↗

Effects of mercerization and fiber sizing of coir fiber for utilization in polypropylene composites

The use of natural fibers as an alternative to synthetic fibers for reinforcing composites is increasing. However, the poor interfacial adhesion between natural fibers and polymer matrices limits their applications. Several approaches have been considered to improve fiber-matrix adhesion via chemical and/or physical treatment. However, the effectiveness of these treatments varies based on the type of fiber, its source, and its composition. Thus, it is imperative to understand the effectiveness of treatment conditions. In this study, we investigated the influence of alkali treatment and fiber sizing on the chemical, thermal, morphological, and mechanical properties of coir fibers and the interface between coir fiber and polypropylene matrix. Further, it was found that using a 5 wt% sodium hydroxide solution for 6 h at room temperature was the optimal treatment condition that led to an improvement in tensile strength by 58%, tensile modulus by 71%, and elongation at break by 37% compared to untreated fibers, and an increment in interfacial shear strength (IFSS) between coir fibers and polypropylene matrix by 32%. The alkali treatment removed the fiber surface impurities, made the fiber surface rough, and enhanced the fiber crystallinity. Sizing of the alkali-treated fiber led to an improvement in IFSS by 87% with no modification of the fiber’s mechanical properties.

36 MATERIALS SCIENCE↗

Symmetry breaking of fluorophore binding to a G-quadruplex generates an RNA aptamer with picomolar K D

Fluorogenic RNA aptamer tags with high affinity enable RNA purification and imaging. The G-quadruplex (G4) based Mango (M) series of aptamers were selected to bind a thiazole orange based (TO1-Biotin) ligand. Using a chemical biology and reselection approach, we have produced a MII.2 aptamer–ligand complex with a remarkable set of properties: Its unprecedented K D of 45 pM, formaldehyde resistance (8% v/v), temperature stability and ligand photo-recycling properties are all unusual to find simultaneously within a small RNA tag. Crystal structures demonstrate how MII.2, which differs from MII by a single A23U mutation, and modification of the TO1-Biotin ligand to TO1-6A-Biotin achieves these results. MII binds TO1-Biotin heterogeneously via a G4 surface that is surrounded by a stadium of five adenosines. Breaking this pseudo-rotational symmetry results in a highly cooperative and homogeneous ligand binding pocket: A22 of the G4 stadium stacks on the G4 binding surface while the TO1-6A-Biotin ligand completely fills the remaining three quadrants of the G4 ligand binding face. Similar optimization attempts with MIII.1, which already binds TO1-Biotin in a homogeneous manner, did not produce such marked improvements. We use the novel features of the MII.2 complex to demonstrate a powerful optically-based RNA purification system.

59 BASIC BIOLOGICAL SCIENCES↗

Molecular Modifications of Crystalline Poly(triazine imide) for Advancing Its Structure–Property Relationships in Light-Driven Catalysis

Carbon-nitride materials represent light-absorbing structures composed of earth-abundant elements capable of being leveraged for semiconductor photocatalysis at their surfaces. This study systematically investigates the addition of molecular modifiers to the synthesis of crystalline carbon nitrides to assess their effects on the materials’ structure, optical bandgap, and photocatalytic activity for hydrogen (H 2 ) and oxygen (O 2 ) evolution under ultraviolet and visible-light irradiation. Melamine and five pyrimidine-centered analogs were employed as building blocks to modify various heteroatoms within the polymeric framework. The modified materials were characterized with attention to the differences introduced by the monomeric modifiers and their influence on the resulting structures and compositions. The findings indicate that these changes significantly broaden the visible-light absorption range, albeit with the gradual loss of the bulk crystalline structure. As the loading of modifiers increased beyond 50%, a predominantly amorphous form of carbon nitride emerged. XPS, 13 C solid-state NMR, and SEM analyses corroborated the changes, which were attributed to modifications of the elemental composition and a reduced amount of Li cations and charge-balancing Cl anions owing to fewer binding sites in the intralayer cavities. In photocatalytic measurements under an ultraviolet 390 nm LED, and aided by photodeposited nanoparticle cocatalysts, the unmodified PTI-LiCl framework demonstrated the highest H 2 evolution rate (HER; 3.44 mmol·g –1 ·h –1 ) with an apparent quantum yield of 5.4%, along with total water splitting at rates of 163 μmol of H 2 ·g –1 ·h –1 and 75.6 μmol·O 2 g –1 ·h –1 . While PTI-LiCl showed trace activity under a visible-light 440 nm LED, all modified materials exhibited enhanced reactivity with as low as 5% molecular modifiers. The photocatalytic rates peaked at a 15% modification level when using 2,4,6-triaminopyrimidine, with rates of 33 μmol·g –1 ·h –1 for HER, along with 19.7 μmol of H 2 ·g –1 ·h –1 and 8.7 μmol of O 2 ·g –1 ·h –1 for total water splitting. Density functional theory calculations were used to probe electronic structure changes resulting from the modifications. Furthermore, these results elucidate the structural, optical, and electronic changes arising from the five selected molecular modifiers and their impact on the semiconductors’ photocatalytic properties.

Electrical conductivity↗

Using ethanol and isopropanol as biomass model compounds for understanding bond scission mechanisms over Cu/Mo 2 N catalysts

The conversion of biomass compounds into fuels and chemicals is an important step towards a more sustainable future. This work combines results from model surfaces and powder catalysts to demonstrate Cu-modified mo- lybdenum nitride (Cu/Mo 2 N) as a selective catalyst for dehydrogenation of the biomass model compounds, ethanol and isopropanol. Results from model surfaces showed that while Mo2N led to unselective decomposition via both dehydrogenation and dehydration, the addition of Cu increased the dehydrogenation activity and selectivity. DFT calculations showed how Cu influenced the structures of active sites, adsorbate interactions, and thus the product selectivity. Batch reactor studies on corresponding powder catalysts confirmed the trend that Cu modification increased dehydrogenation activity, and in situ X-ray absorption spectroscopy elucidated the Cu oxidation state under reaction conditions. Further, this work demonstrates a strategy for promoting dehydrogenation over Mo 2 N-based catalysts, as well as the feasibility of using model surfaces to guide the design of industrially relevant catalysts.

09 BIOMASS FUELS↗

Bump-and-Hole Engineering Identifies Specific Substrates of Glycosyltransferases in Living Cells

Studying posttranslational modifications classically relies on experimental strategies that oversimplify the complex biosynthetic machineries of living cells. Protein glycosylation contributes to essential biological processes, but correlating glycan structure, underlying protein, and disease-relevant biosynthetic regulation is currently elusive. Here, we engineer living cells to tag glycans with editable chemical functionalities while providing information on biosynthesis, physiological context, and glycan fine structure. We introduce a non-natural substrate biosynthetic pathway and use engineered glycosyltransferases to incorporate chemically tagged sugars into the cell surface glycome of the living cell. We apply the strategy to a particularly redundant yet disease-relevant human glycosyltransferase family, the polypeptide N-acetylgalactosaminyl transferases. This approach bestows a gain-of-chemical-functionality modification on cells, where the products of individual glycosyltransferases can be selectively characterized or manipulated to understand glycan contribution to major physiological processes.

59 BASIC BIOLOGICAL SCIENCES↗

Interfacial engineering via laser ablation for high-performing PEM water electrolysis

A rationalized interfacial design strategy was applied to tailor the porous transport layer (PTL)-catalyst layer (CL) contact and the PTL bulk-phase architecture. Particularly, at the PTL-CL interface, our results reveal that laser ablated sintered titanium power-based PTLs improve electrolyzer performance at both the H2NEW Consortium baseline catalyst loading of 0.4 mgIr cm -2 as well as at the ultra-low catalyst loading of 0.055 mgIr cm -2 . Under ultra-low catalyst loadings, the laser ablated PTL demonstrates maximum reduction of 230 mV compared to the commercial PTL at 4 A cm -2 , and reduces by 68 mV at 3.2 A cm -2 under H2NEW baseline loading. Laser ablation alters the titanium phase at the interface, so it forms more uniform structure like a microporous layer or a backing layer, leading to an increase in the surface area in contact with the catalyst layer while preventing the membrane from deforming into the PTL. Moreover, we reveal that bulk-phase architecture modification of the PTL by ablating patterned pores at the flow field-PTL interface improves mass transport without sacrificing contact at the CL-PTL interface. Overall, laser ablation of the PTL is an effective method to customize interfacial design to enhance proton exchange membrane electrolyzer performance.

08 HYDROGEN↗

Geometrical and chemical effects on the electrochemistry of single-wall carbon nanotube (SWCNT) network electrodes

Single-wall carbon nanotube (SWCNT) network is a promising electrode material for bio detection. Unfortunately, the associations between their physical as well as chemical properties and observed electrochemical performance are not known. This hinders any systematic optimization of the network properties towards specific analytes. Here we present a consistent physicochemical and electrochemical characterization of differently treated SWCNT networks. The results unambiguously show that (i) even if the electrochemical properties of different electrodes are practically identical when assessed by surface insensitive outer sphere redox (OSR) probes their behavior with inner sphere redox (ISR) probes can be drastically different. Further, (ii) the choice of the modification method (structural, chemical, electrochemical) heavily depends on nature of the target analyte, which are typically ISR probes. Although, (iii) chemical changes in the carbon phase appeared to be minor, effects of different treatments on oxidation states of Fe appeared to have a strong effect on the electrochemical performance of the networks in the case of ISR probes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

X-ray Nanocomputed Tomography in Zernike Phase Contrast for Studying 3D Morphology of Li–O 2 Battery Electrode

In this work, we investigated the lithium peroxide (Li 2 O 2 ) and pore size distribution in lithium-O 2 battery electrodes at different states of charge using transmission X-ray microscopy coupled with Zernike phase contrast to carry out nano-Computed Tomography. We report that such technique enables, at the nanoscale, to distinguish light elements such as carbon and Li 2 O 2 in Li-O 2 battery cathode electrodes. We verified by wave-propagation simulation that this approach efficiently improves the contrast of images in comparison with the pure absorption. The Li 2 O 2 distribution and thickness, interphases, and pore network are visualized and quantified, which give a valuable insight into our cathode architecture. From this 3D analysis, we highlight modifications of the air-cathode morphology and the Li 2 O 2 spatial organization as well as their potential implication in terms of carbon surface passivation and pore-clogging. After the full recharge process, this technique can also reveal the spatial distribution of the residual Li 2 O 2 and other byproducts.

25 ENERGY STORAGE↗

Sulfur isotopes from the Paleoproterozoic Francevillian Basin record multigenerational pyrite formation, not depositional conditions

Bulk-rock sulfur isotope data from pyrite in the ~2.1 billion-year sedimentary rocks of the Francevillian Basin, Gabon, have underpinned ideas about initial oxygenation of Earth’s surface environments and eukaryote evolution. In this paper, we show, using micro-scale analytical methods, that the bulk sulfur isotope record represents progressive diagenetic modification. Our findings indicate no significant change in microbial sulfur cycling processes and seawater sulfate composition throughout that initial phase of atmosphere-ocean oxygenation of Paleoproterozoic time. This offers an alternative view of Earth system evolution during the transition from an anoxic to an oxic state and highlights the need for a judicious reappraisal of conceptual models using sulfur isotope data as primary depositional signals linked to global-scale biogeochemical processes.

58 GEOSCIENCES↗

Incorporating a naphthalene diimide polymer into a fullerene electron-transport layer to improve the fracture energy of perovskite solar cells

By blending a naphthalene diimide polymer into C 60 , we made a solution-processed electron-transport layer (ETL) for perovskite solar cells with fracture energies of 1.25 J m −2 , over 3× higher than that of thermally evaporated C 60 . Fracture energies were measured in a double cantilever beam configuration, and fracture surface images showed a fracture location near the ETL/perovskite interface, indicating a toughening of the interface between the ETL and Ag. We show that this modification to the ETL has no adverse effect on solar cell performance, and highlight the additional benefit of reduced parasitic absorption; a finding relevant for tandem solar cells.

electron transport layer↗

Isotopic discrepancy in microscopic fusion of 16 O + 40,48 Ca

We present a detailed comparison of fusion in 16 O + 40,48 Ca within a fully microscopic time-dependent Hartree-Fock framework over sub-, near-, and above-barrier energies. While 16 O + 40 Ca fusion cross sections are reproduced within the available experimental energy range, calculations for the neutron-rich 16 O + 48 Ca system systematically overestimate the measured near-barrier cross sections. The discrepancy persists across the tested energy density functionals, indicating that it is not tied to a particular parametrization. Analysis of the dynamical interaction potentials reveals an outward shift and softening of the barrier region at the lowest collision energies. These results are then compared to a frozen density description where the barrier modifications are absent and the predicted cross sections are brought closer to experiment. Here, this demonstrates that the observed discrepancy is closely linked to dynamical surface rearrangement and isovector effects, and highlights the sensitivity of low-energy fusion to both the structure and dynamics of neutron-rich nuclei. This suggests that limitations in the isovector sector of conventional Skyrme EDFs in describing the structure of 48 Ca, as highlighted by CREX, are also manifested in the fusion dynamics of the 16 O + 48 Ca system.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Enhancing Lifetime and Reducing Costs for Fish Diversion Netting Structures (Abstract)

This effort will focus on technology transfer and commercialization of antifouling coatings with an enthusiastic and engaged industrial team. Environmental requirements and operational demands call for a nontoxic coating/paint to prevent fouling on fish passage guidance netting at hydropower facilities. For example, one netting customer estimated the capital cost for compliance at $\$12$ million to $\$15$ million. This project will build partnerships between PNNL and private companies to optimize, demonstrate, mature, and commercialize a novel PNNL-developed technology that addresses this critical coating need of the hydropower industry. This effort will support modification of existing coatings for application to flexible netting structures. Industrial partners include commercial coating development specialist (Lorama), hydrophobic material manufacturer and paint developer (Dry Surface Technologies), aquatic applications specialists (Prometheus Innovations and River Connectivity Systems), and hydropower netting producer (Pacific Netting Products). Engagement with the U.S. Army Corps of Engineers (USACE) and Bureau of Reclamation (BOR), two hydropower operators, throughout the project will provide expertise and field test sites that will provide crucial proof of real-world performance data (additional details provided in Teaming section). Taylor Shellfish Farms will provide organisms and fouling expertise as well as a perspective of potential broader impacts for the blue economy. Sample netting will demonstrate performance in a range of environments for key hydropower applications. PNNL will work with industrial partners to overcome commercialization barriers as well as resolving any manufacturing or regulatory issues. This Phase 1 effort is focused on technology optimization for application to fish passage guidance netting and technology validation as verified by independent testing (through USACE, BOR, Taylor Shellfish and Prometheus Innovations). Through this effort, SLIC will be demonstrated for netting applications at technology readiness level (TRL) 5. The field test data will allow optimization of SLIC formulation and performance which is key to enabling technology transfer of a mature proven technology to industry and production of a viable commercial product specifically focused for hydropower needs.

13 HYDRO ENERGY↗

MOSCATO Development and Integration in Fiscal Year 2025: Implementation of Multiphase, Multiphysics Modeling Capabilities for Molten Salt Systems

MOSCATO (Molten Salt Chemistry and Transport) is a multiphysics code that provides high-fidelity, coupled simulations of fluid flow, heat transfer, mass transfer, chemistry, electrochemical phenomena, and alloy corrosion for molten salt systems. In FY25, significant developments were made to the code package, enhancing its capabilities for modeling all relevant phenomena within operating moltens salt reactors (MSRs). The developments and activities in FY25 included: 1. Implementation of Level-Set methods to enable modeling of single-bubble behavior in molten salts. In FY25, the Level-Set two-phase flow modeling implementation was improved to simulate single bubble behavior with molten salt media. The large density and viscosity ratios between typical gases and molten salt liquids present challenges for these types of numerical solvers. With enhancements to the pressure projection method, MOSCATO’s Level-Set solver was able to be successfully validated to experiments related to helium bubble rise in stagnant molten salt. The simulated bubble rising velocity showed reasonable good agreement with experimental measurements. The bubble shape and dynamics were also visually compared with experimental snapshots, demonstrating a good qualitative match. 2. Generation of mass transfer correlations for multiphase flow systems. To enable calculations of the tritium transport across the interface between gas bubbles and salt, we modeled high- Schmidt-number mass transfer around a sphere across a broad range of Reynolds numbers. The mesh near the sphere surface was highly refined to resolve steep concentration gradients caused by the low diffusion coefficient. Literature-based mass transfer correlations were compared with the numerical results, and modifications were proposed to improve agreement, particularly at higher Schmidt numbers. These mass transfer correlations were subsequently provided to other national laboratories to help enable high quality mass transfer simulations using lower-order solvers under development within the NEAMS program. 3. Preliminary implementation of a bubbly flow solver. To model bubbly flow in molten salt, we implemented a bubbly flow solver for void fractions less than 5%. To do so, an algebraic relative velocity model that assumes small bubbles with rapid momentum equilibration was added to MOSCATO to compute bubble velocities. Preliminary comparisons with experimental data showed reasonable agreement, and further improvements are underway. 4. Generation of mass transfer correlations for MSRE subchannel The Molten-Salt Reactor Experiment (MSRE) was a landmark historical project that demonstrated the feasibility of molten-salt reactor technology. The MSRE campaign also generated a significant body of experimental data and reports that continue to support molten-salt–related research. In this report, the MSRE core subchannel was used as the reference geometry for a mass transfer study performed with MOSCATO. The geometry and computational mesh were adapted from a previous study, providing adequate resolution for the relatively low Reynolds number in this case. Additional mesh refinement was applied to reach higher Schmidt numbers, enabling the derivation of a reliable mass-transfer correlation for the present scenario. 5. Simulations of oxygen ingressions into molten salt. In the previous fiscal year, we initiated a study to simulate oxygen ingression in stagnant salt. As oxygen enters the salt through its surface, it reacts with Ce 3+ to form solid CeO 2 and other reaction products. To more fully capture the complex diffusion-convection-reaction mechanisms, capabilities for modeling natural convection in the salt vessel were added. These were needed as the flow of the ingressed gas induced flow in the salt caused by surface shear and non-isothermal effects. With these updated physics in place, we were able to successfully reproduce the experimental results for the rate of change of CeCl 3 concentrations versus time. 6. Flow corrosion model validation. In FY24, MOSCATO’s corrosion model was validated against static corrosion experiments. In FY25, this work was extended to a flow corrosion experiment, where FLiNaK salt was driven by natural convection, with initial salt impurities to initiate corrosion. Despite uncertainties in parameters such as elemental diffusion coefficients in the alloy and unknown H + concentrations, the simulations achieved good agreement with experimental results, especially in predicting sample mass losses.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Prediction of hemiwicking dynamics in micropillar arrays

Dynamic hemiwicking behavior is observable in both nature and a wide range of industrial applications ranging from biomedical devices to thermal management. We present a semi-analytical modeling framework (without empirical fitting coefficients) to predict transient capillary-driven hemiwicking behavior of a liquid through a nano/microstructured surface, specifically a micropillar array. In our model framework, the liquid domain is discretized into micropillar unit cells to enable the time marching of the hemiwicking front. A simplified linear pressure drop is assumed along the hemiwicking length such that the local meniscus curvature, contact angle, and effective liquid height are determined at each time step in our transient model. This semi-analytical model is validated with experimental data from our own experiments and from published literature for different fluids. Our model predicts hemiwicking dynamics with <20% error over a broad range of micropillar geometries with height-to-pitch ratio ranging between ≈0.34 and 6.7 and diameter-to-pitch ratio in the range of ≈0.25–0.7 and without any fitting parameters. For lower diameter-to-pitch ratio data points related to sparse micropillar array arrangements, we suggest modifications to the semi-analytical model. This work sheds light on complex and dynamic solid–liquid–vapor interfacial interactions which could serve as a guide for the design of textured surfaces for wicking enhancement in multi-phase thermal and mass transport technologies and applications.

Mechanics↗