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Emergent biaxiality in chiral hybrid liquid crystals

Biaxial nematic liquid crystals are fascinating systems sometimes referred to as the Higgs boson of soft matter because of experimental observation challenges. Here we describe unexpected states of matter that feature biaxial orientational order of colloidal supercritical fluids and gases formed by sparse rodlike particles. Colloidal rods with perpendicular surface boundary conditions exhibit a strong biaxial symmetry breaking when doped into conventional chiral nematic fluids. Minimization of free energy prompts these particles to orient perpendicular to the local molecular director and the helical axis, thereby imparting biaxiality on the hybrid molecular-colloidal system. The ensuing phase diagram features colloidal gas and liquid and supercritical colloidal fluid states with long-range biaxial orientational symmetry, as supported by analytical and numerical modeling at all hierarchical levels of ordering. Unlike for nonchiral hybrid systems, dispersions in chiral nematic hosts display biaxial orientational order at vanishing colloid volume fractions, promising both technological and fundamental research utility.

Colloids↗

Upgrade Your Work Plans for Better Performance - 16103

Most work plans involve at least two basic pieces: a list of things to do and a timeline for doing them. These 'tasks-and-times' plans can be used for managing a project, an organizational change, or the implementation of a strategic objective. But given the high rate of plan failures - often cited as ranging from 35% to over 80% - something must be missing. Three ideas for upgrading work plans have demonstrated higher success rates than the time-and-task method alone. First, maintain a 'GPS Scorecard' of the Goals, Performance metrics, and Schedules for accomplishment. Second, maintain a Performance Circle Register of all key players, and the key deliverables to and from each of them, that will ensure success. Third, implement all three parts of an accountability management system, collectively referred to as 'T3': Tracking, Team assignments, and Talk-times to update status and progress against the plan. Why bother to take the extra steps to strengthen work plans? There are three reasons: (a) Because traveling without a map is risky in times of high change in infrastructure, staffing, and technology; (b) Because 'expectations' do not guarantee delivery as reliably as well-defined agreements; and (c) Because 'accountability' is a management practice, not a personality trait. Together, implementing these three ideas can provide for clarity of purpose, guidance in establishing the productive relationships necessary for success, and a system of supporting accountability for all participants, both on the team and with others inside and outside of the organization. (authors)

99 GENERAL AND MISCELLANEOUS↗

Computing the non-Markovian coarse-grained interactions derived from the Mori–Zwanzig formalism in molecular systems: Application to polymer melts

Memory effects are often presented during coarse-graining of a complex dynamical system. In particular, a generalized Langevin equation (GLE) for the coarse-grained (CG) system arises in the context of Mori–Zwanzig formalism. Upon a pairwise decomposition, GLE can be reformulated into its pairwise version, i.e., non-Markovian dissipative particle dynamics (DPD). GLE models the dynamics of a single coarse particle, while DPD considers the dynamics of many interacting CG particles, with both CG systems governed by non-Markovian interactions. We compare two different methods for the practical implementation of the non-Markovian interactions in GLE and DPD systems. In particular, a direct evaluation of the non-Markovian (NM) terms is performed in LE-NM and DPD-NM models, which requires the storage of historical information that significantly increases computational complexity. Alternatively, we use a few auxiliary variables in LE-AUX and DPD-AUX models to replace the non-Markovian dynamics with a Markovian dynamics in a higher dimensional space, leading to a much reduced memory footprint and computational cost. In our numerical benchmarks, the GLE and non-Markovian DPD models are constructed from molecular dynamics (MD) simulations of star-polymer melts. Results show that a Markovian dynamics with auxiliary variables successfully generates equivalent non-Markovian dynamics consistent with the reference MD system, while maintaining a tractable computational cost. Also, transient subdiffusion of the star-polymers observed in the MD system can be reproduced by the coarse-grained models. The non-interacting particle models, LE-NM/AUX, are computationally much cheaper than the interacting particle models, DPD-NM/AUX. Yet, the pairwise models with momentum conservation are more appropriate for correctly reproducing the long-time hydrodynamics characterised by an algebraic decay in the velocity autocorrelation function.

74 ATOMIC AND MOLECULAR PHYSICS↗

On the need for the light elements primary process (LEPP)

Extant chemical evolution models underestimate the galactic production of Sr, Y, and Zr as well as the solar system abundances of s-only isotopes with 90 < A < 130. To solve this problem, an additional (unknown) process has been invoked, the so-called light element primary process (LEPP). In this paper we investigate possible alternative solutions. Based on Full Network Stellar evolutionary calculations, we investigate the effects on the solar system s-only distribution induced by the inclusion of some commonly ignored physical processes (e.g., rotation) or by the variation of the treatment of convective overshoot, mass loss, and the efficiency of nuclear processes. Our main findings are (1) at the epoch of the formation of the solar system, our reference model produces supersolar abundances for the whole s-only distribution, even in the range 90 < A < 130, (2) within errors, the s-only distribution relative to {sup 150}Sm is flat, (3) the s-process contribution of the less massive AGB stars (M < 1.5 M {sub ⊙}) as well as of the more massive ones (M > 4.0 M {sub ⊙}) are negligible, (4) the inclusion of rotation implies a downward shift of the whole distribution with a higher efficiency for the heavy s-only isotopes, leading to a flatter s-only distribution, (5) different prescriptions on convection or mass loss produce nearly rigid shifts of the whole distribution. In summary, a variation of the standard paradigm of AGB nucleosynthesis would allow reconciliation of model predictions with solar system s-only abundances. Nonetheless, the LEPP cannot be definitely ruled out because of the uncertainties still affecting stellar and galactic chemical evolution models.

79 ASTRONOMY AND ASTROPHYSICS↗

Design of the Electromagnetic Particle Injector (EPI) for Tokamak Deployment

Both predicting and controlling disruptions are critical and urgent issues for ITER as some disruptions with a short warning time may be unavoidable. For these cases, a rapid response disruption mitigation system (DMS) referred to as the electromagnetic particle injector (EPI) is being developed. The primary advantages of the EPI are its fast response time and high velocity, which have been demonstrated in offline experiments (Raman et al., 2021). The EPI is capable of accelerating a metallic sabot electromagnetically using a rail gun to the required velocities ( > 2 km/s) within 2 ms. Two high-field racetrack magnets able to generate fields over 2 T are positioned above and below the rails to permit high velocity at low rail currents, a requirement to minimize electrode erosion. At the end of the acceleration phase, a sabot capture mechanism retains the spent sabot inside the vacuum chamber that houses the EPI. At this point, it releases well-defined microspheres, or a shell pellet, of a radiative payload into the disrupting plasma. A remotely operated sabot loading system positioned behind the injector contains several pre-equipped sabots that can be loaded by an operator from the tokamak control room. The injector is interfaced to the tokamak through a guide tube attached to the front of the EPI vacuum chamber. Finally, the advantages of the EPI system over other DMSs under consideration are described in conjunction with the details of an EPI system designed for near-term test on an existing large tokamak.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Development of a Reference Design for a Cyber-Physical System

The purpose of this thesis is to develop a reference design to assist in the selection of security practices in power electronics design. A prototype will be developed from this reference design for evaluation. This evaluation will include a brief cost/benefit analysis to gauge the efficacy of implementing each layer of security throughout the power electronics design process. This thesis will also describe the obstacles and effectiveness of integrating a Trusted Platform Module (TPM) into a cyber-hardened grid-connected device. The TPM device is a secured crypto processor that assists in generating, storing, and restricting the use of cryptographic keys. The emphasis of this research is to establish integrity, authenticity, and confidentiality within a system by providing a baseline of security concerns for segments of the system. This research considers communication, control, and hardware level securities. The scope of this thesis will review the necessary security methods as well as consider the effects these methods have on the embedded system, to assess the desired security to responsiveness trade off. Applying this approach to a design process will alleviate various unknowns of appending security to a power electronics design. This thesis describes the specific vulnerabilities introduced within this grid-edge environment, and how the liabilities within the system can be mitigated. Initially, common security techniques will be considered to establish a guideline to benchmark performance and resource costs of the system. The foundation will be a non-hardened power electronic system platform with industry standard communication protocols. Several security techniques and attack vectors will then be evaluated to contribute to the base level platform. Other fail-safe features take place to gauge progress of the selected approach, non-inclusive to the TPM. Collectively, this investigation will determine a valid experiment by appraising and categorizing resource allocation, performance overhead, and monetary cost analysis results into a reference design. The prototype will then demonstrate methods to relieve common threats that are purposefully implemented into the design.

Blair, Nicholas Paul↗

Preliminary Plan to Inform Testing of a Heat Exchanger Test Article

This report presents a preliminary plan to guide the qualification testing of advanced heat exchanger (HX) components for nuclear-to-industrial heat transfer applications. The objective is to establish a defensible, physics-based methodology that integrates computational modeling, targeted experimentation, and in-service inspection considerations to demonstrate component performance and reliability under representative reactor conditions. The analysis identifies Sodium-cooled Fast Reactor (SFR) and High-Temperature Gas-cooled Reactor (HTGR) systems as reference configurations in terms of temperature, pressure, and chemical environment. Within these operating envelopes, dominant degradation mechanisms— including creep–fatigue interaction, flow-induced vibration, corrosion, and diffusion-bond deterioration—were evaluated to define test requirements. A comprehensive computationalexperimental framework is proposed to support life prediction and qualification activities. The framework couples high-fidelity structural-mechanics, thermal-hydraulic, and fluid-structure interaction models with accelerated degradation testing to produce a traceable linkage between microstructural evolution, mechanical performance, and remaining useful life (RUL). The approach adheres to established Verification, Validation, and Uncertainty Quantification (VVUQ) standards (ASME V&V 10/20; NUREG-2152) and incorporates a digital-twin architecture for continuous model refinement through data assimilation. The plan further outlines testing methodologies, including pre-test analyses, test-loop design parameters, and sensor placement strategies that maximize information yield while maintaining mechanistic fidelity. Complementary sections describe in-service inspection (ISI), on-line monitoring (OLM), and structural-health-monitoring (SHM) techniques applicable to compact HX geometries typical of advanced reactors. Collectively, these activities establish the technical foundation for demonstrating 40-60-year equivalent service life of advanced heat exchangers in support of the U.S. Department of Energy’s Advanced Reactor and Integrated Energy Systems programs. The forthcoming phase will execute the defined pre-test analyses, initiate hardware fabrication, and implement the integrated testing campaign to validate the proposed qualification methodology.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

SU-F-T-593: Technical Treatment Accuracy in a Clinic of Fractionated Stereotactic Radiosurgery

Purpose: The purpose of this study is to estimate technical treatment accuracy in fractionated stereotactic radiosurgery (fSRS) using extend system (ES) of Gamma Knife (GK). Methods: The fSRS with GK relies on a patient specific re-locatable immobilization system. The reference treatment position is estimated using a digital probe and a repositioning check tool (RCT). The “calibration values” of RCT apertures were compared with measured values on RCT-QA tool to evaluate the standard error (SE) associated with RCT measurements. A treatment plan with single “4 mm collimator shot” was created to deliver a radiation dose of 5 Gy at the predefined plane of a newly designed in-house head-neck phantom. The plan was investigated using radiochromic EBT3 films. The stereotactic CT imaging of a designed mini CT phantom and distortion study of MR imaging, were combined to calculate imaging SE. The focal precision check for GK machine tolerance was performed using a central diode test tool. Results: Twenty observations of RCT and digital probe, shown the SE of +/−0.0186mm and +/−0.0002mm respectively. A mean positional shift of 0.2752mm (σ=0.0696mm) was observed for twenty similar treatment settings of head-neck phantom. The difference between radiological and predefined exposure point was 0.4650mm and 0.4270mm; for two independent experiments. The imaging studies showed a combined SE of +/− 0.1055mm. Twenty frequent runs of a diode test tool showed the tolerance SE of +/−0.0096mm. If, the measurements are considered to be at 95% of confidence level, an expanded uncertainty was evaluated as +/− 0.2371mm with our system. The positional shift, when combined with an expanded uncertainty, a trivial variation of 0.07mm (max) was observed in comparing resultant radiological precision through film investigations. Conclusion: The study proposes an expression of “technical treatment accuracy” within “known uncertainties” is rational in the estimation of routine fSRS quality. The research work is supported by the research section of “All India Institute of Medical Sciences” - New Delhi, India under project no A-247.

60 APPLIED LIFE SCIENCES↗

Geothermal Deep Direct-Use for Low-Carbon Heating: A Case Study at Cornell University

Cornell University is developing a geothermal deep direct-use system to provide reliable, low carbon, and cost-competitive heating for its main campus in Ithaca, New York. This geothermal system, also referred to as Earth Source Heat, would provide the majority of the campus heating load and represents a key pillar for the university to become carbon neutral by 2035. Over the last 10 years, numerous desktop, seismic, and geophysical studies have been undertaken at Cornell to characterize the local subsurface, predict long-term reservoir performance, design the integration into the existing district heating network, and estimate capital and levelized costs. Recently, the university received funding for drilling an observatory well to obtain in-situ subsurface data (e.g., reservoir temperatures, pressures, fluid chemistry, stress field), significantly lowering subsurface uncertainty and de-risking the project. Drilling of the test well is planned for fall 2021. This paper provides an overview and status of the project, including a summary of past studies and a description of the proposed well and planned testing activities.

Cornell University↗

An Ultra-Stable Reference Electrode as In-Situ System Diagnostics Tool for Redox Flow Batteries - CRADA 634 (Abstract)

The objective of the proposed project is to develop and demonstrate an ultra-stable reference electrode (RE) technology as an in-situ system diagnostics tool integrated in kW scaled commercial vanadium redox flow battery (VRFB) stacks for long-duration energy storage (LDES) applications and to advance its commercialization, with expected cell reliability enhancement in stack life increase of 6-10 % and levelized cost of storage (LCOS) reduction of 5-8 %. In this project, PNNL will partner with Stryten Energy LLC, with a total budget of $250K and 50% cost share for one year.

25 ENERGY STORAGE↗

Torsion and noninertial effects on a nonrelativistic Dirac particle

We investigate torsion and noninertial effects on a spin-1/2 quantum particle in the nonrelativistic limit of the Dirac equation. We consider the cosmic dislocation spacetime as a background and show that a rotating system of reference can be used out to distances which depend on the parameter related to the torsion of the defect. Therefore, we analyse torsion effects on the spectrum of energy of a nonrelativistic Dirac particle confined to a hard-wall potential in a Fermi–Walker reference frame. -- Highlights: •Torsion effects on a spin- 1/2 particle in a noninertial reference frame. •Fermi–Walker reference frame in the cosmic dislocation spacetime background. •Torsion and noninertial effects on the confinement to a hard-wall confining potential.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

An updated Lagrangian discontinuous Galerkin hydrodynamic method for gas dynamics

Here, we present a new Lagrangian discontinuous Galerkin (DG) hydrodynamic method for gas dynamics. The new method evolves conserved unknowns in the current configuration, which obviates the Jacobi matrix that maps the element in a reference coordinate system or the initial coordinate system to the current configuration. The density, momentum, and total energy (ρ, ρu, E ) are approximated with conservative higher-order Taylor expansions over the element and are limited toward a piecewise constant field near discontinuities using a limiter. Two new limiting methods are presented for enforcing the bounds on the primitive variables of density, velocity, and specific internal energy (ρ, u, e). The nodal velocity, and the corresponding forces, are calculated by solving an approximate Riemann problem at the element nodes. An explicit second-order method is used to temporally advance the solution. This new Lagrangian DG hydrodynamic method conserves mass, momentum, and total energy. 1D Cartesian coordinates test problem results are presented to demonstrate the accuracy and convergence order of the new DG method with the new limiters.

97 MATHEMATICS AND COMPUTING↗

Austenitic parent grain reconstruction in martensitic steel using deep learning

In this work we develop a deep convolutional architecture to estimate the prior austenite structure from observed martensite electron backscatter diffraction micrographs. A novel data augmentation strategy randomizes the global reference coordinate system which makes it possible to train our model from only four micrographs. The model is much faster than algorithmic approaches and generalizes well when applied to micrographs of a different material. Empirical evidence suggests the efficacy of the model depends on the scale of the microstructure and receptive field of the vision model. Furthermore, this work demonstrates that modern computer vision approaches are well suited for capturing complex spatial-orientation patterns present in orientation imaging micrographs.

36 MATERIALS SCIENCE↗

Enhancement of disposal efficiency for deep geological repositories based on three design factors - Decay heat optimization, increased thermal limit of the buffer and double-layer concept

This study investigates the enhancement of disposal efficiency for deep geological repositories (DGRs) based on three design factors: decay heat optimization, increased thermal limit of the buffer, and double-layer concept using coupled thermo-hydro-mechanical (THM) numerical simulations. Decay heat optimization is achieved by iteratively emplacing spent nuclear fuels having the maximum and minimum decay heat in a canister. Disposal areas can be reduced by 20 % to 40 % compared to the current reference disposal system in Korea (KRS+) in accordance with the combinations of the three design factors, alleviating challenges in site selection for the DGR. This study additionally identifies an optimal layer spacing of 500 m for the double-layer concept in the viewpoint of the buffer temperature, where thermal interaction between the upper and lower layers nearly disappears. However, determining the ultimate disposal and layer spacing requires engineering judgement, considering not only the thermal performance of the DGR but also various factors such as cost and difficulties of the construction and rock mass stability. DGRs designed with an increased thermal limit of the buffer poses a greater probability of rock mass failure around disposal tunnels and deposition holes due to elevated thermal stresses. Densely arranged heat sources for the DGRs with enhanced disposal efficiency lead to larger temperature increase even at the far-field scale, raising a possibility of thermally driven fracture shear activation with associated hydraulic, mechanical, and seismic changes.

58 GEOSCIENCES↗

Cryo-STEM Tomography with Inpainting

Traditionally, microscopists have worked with the Nyquist-Shannon theory of sampling, which states that to be able to reconstruct the image fully it needs to be sampled at a rate of at least twice the highest spatial frequency in the image. This sampling rate assumes that the image is sampled at regular intervals and that every pixel contains information that is crucial for the image (it even assumes that noise is important). Images in general, and especially low dose S/TEM images, contain significantly less information than can be encoded by a grid of pixels (which is why image compression works). Mathematically speaking, the image data has a low dimensional or sparse representation. Through the application of compressive sensing methods [1,2,3] this representation can be found using pre-designed measurements that are usually random for implementation simplicity. These measurements and the compressive sensing reconstruction algorithms have the added benefit of reducing noise. This reconstruction approach can be extended into higher dimensions, whereby the random sampling in each 2-D image can be extended into: a sequence of tomographic projections (i.e. tilt images); a sequence of video frames (i.e. incorporating temporal resolution and dynamics); spectral resolution (i.e. energy filtering an image to see the distribution of elements); and ptychography (i.e. sampling a full diffraction image at each location in a 2-D grid across the sample). This approach has been employed experimentally for materials science samples requiring low-dose imaging [2], and can be readily applied to biological samples. Figure 1 shows the resolution possible in a complex biological system, mouse pancreatic islet beta cells [4], when tomogram slices are reconstructed using subsampling. Reducing the number of pixels (1/6 pix and 1/3*1/3) shows minimal degradation compared to the reconstructions using all pixels (all data and 1/3 tilt). Although subsampling 1/6 of the tilts (1/6 of overall dose) degrades the reconstruction to the point that the cellular structures cannot be identified. Using 1/3 of both the pixels and the tilts provides a high quality image at 1/9 the overall dose even for this most basic and rapid demonstration of the CS methods. Figure 2 demonstrates the theoretical tomogram reconstruction quality (vertical axis) as undersampling (horizontal axis) is increased; we examined subsampling pixels and tilt-angles individually and a combined approach in which both pixels and tilts are sub-sampled. Note that subsampling pixels maintains high quality reconstructions (solid lines). Using the inpainting algorithm to obtain tomograms can automatically reduce the dose applied to the system by an order of magnitude. Perhaps the best way to understand the impact is to consider that by using inpainting (and with minimal hardware changes), a sample that can normally withstand a dose of ~10 e/Å2 can potentially be imaged with an “equivalent quality” to a dose level of 103 e/Å2. To put this in perspective, this is approaching the dose level used for the most advanced images, in terms of spatial resolution, for inorganic systems. While there are issues for biological specimens beyond dose (structural complexity being the most important one), this sampling approach allows the methods that are traditionally used for materials science to be applied to biological systems [5]. References: [1] A Stevens, H Yang, L Carin et al. Microscopy 63(1), (2014), pp. 41. [2] L Kovarik, A Stevens, A Liyu et al. Appl. Phys. Lett. 109, 164102 (2016) [3] A Stevens, L Kovarik, P Abellan et al. Adv. Structural and Chemical Imaging 1(10), (2015), pp. 1. [4] MD Guay, W Czaja, MA Aronova et al. Scientific Reports 6, 27614 (2016) [5] Supported by the Chemical Imaging, Signature Discovery, and Analytics in Motion Initiatives at PNNL. PNNL is operated by Battelle Memorial Inst. for the US DOE; contract DE-AC05-76RL01830.

Stevens, Andrew↗

Harnessing the concurrent reaction dynamics in active Si and Ge to achieve high performance lithium-ion batteries

Advanced composite electrodes containing multiple active components are often used in lithium-ion batteries for practical applications. The performance of such heterogeneous composite electrodes can in principle be enhanced by tailoring the concurrent reaction dynamics in multiple active components for promoting their collective beneficial effects. However, the potential of this design principle has remained uncharted to date. Here we develop a composite anode of Cu/Si/Ge nanowire arrays, where each nanowire consists of a core of Cu segments and a Si/Ge bilayer shell. This unique electrode architecture exhibited a markedly improved electrochemical performance over the reference Cu/Si systems, demonstrating a stable capacity retention (81% after 3000 cycles at 2C) and doubled specific capacity at a rate of 16C (1C = 2 A g1). By using in situ transmission electron microscopy and electrochemical testing, we unravel a novel reaction mechanism of dynamic co-lithiation/co-delithiation in the active Si and Ge bilayer, which is shown to effectively alleviate the electrochemically induced mechanical degradation and thus greatly enhance the long-cycle stability of the electrode. Our findings offer insights into a rational design of high-performance lithium-ion batteries via exploiting the concurrent reaction dynamics in the multiple active components of composite electrodes. A composite anode of Cu/Si/Ge nanowire arrays grown on a porous Ni foam enables the outstanding capacity, rate capability and cycle stability of Li-ion batteries.

Environmental Molecular Sciences Laboratory↗

Transfer learning of memory kernels for transferable coarse-graining of polymer dynamics

The present work concerns the transferability of coarse-grained (CG) modeling in reproducing the dynamic properties of the reference atomistic systems across a range of parameters. In particular, we focus on implicit-solvent CG modeling of polymer solutions. The CG model is based on the generalized Langevin equation, where the memory kernel plays the critical role in determining the dynamics in all time scales. Thus, we propose methods for transfer learning of memory kernels. The key ingredient of our methods is Gaussian process regression. By integration with the model order reduction via proper orthogonal decomposition and the active learning technique, the transfer learning can be practically efficient and requires minimum training data. Through two example polymer solution systems, we demonstrate the accuracy and efficiency of the proposed transfer learning methods in the construction of transferable memory kernels. The transferability allows for out-of-sample predictions, even in the extrapolated domain of parameters. Built on the transferable memory kernels, the CG models can reproduce the dynamic properties of polymers in all time scales at different thermodynamic conditions (such as temperature and solvent viscosity) and for different systems with varying concentrations and lengths of polymers.

Ma, Zhan↗

Planck 2013 results. XXVII. Doppler boosting of the CMB: Eppur si muove

Our velocity relative to the rest frame of the cosmic microwave background (CMB) generates a dipole temperature anisotropy on the sky which has been well measured for more than 30 years, and has an accepted amplitude of v/c = 1.23 × 10 -3 , or v = 369 s -1 . In addition to this signal generated by Doppler boosting of the CMB monopole, our motion also modulates and aberrates the CMB temperature fluctuations (as well as every other source of radiation at cosmological distances). This is an order 10 -3 effect applied to fluctuations which are already one part in roughly 10 5 , so it is quite small. Nevertheless, it becomes detectable with the all-sky coverage, high angular resolution, and low noise levels of the Planck satellite. Here we report a first measurement of this velocity signature using the aberration and modulation effects on the CMB temperature anisotropies, finding a component in the known dipole direction, ( l,b ) = (264°,48°), of 384 km s -1 ± 78 km s -1 (stat.) ± 115 km s -1 (syst.). This is a significant confirmation of the expected velocity.

79 ASTRONOMY AND ASTROPHYSICS↗