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At least 739 records · Page 41

Simultaneous event-specific estimates of transport, loss, and source rates for relativistic outer radiation belt electrons: Event-Specific 1-D Modeling

The most significant unknown regarding relativistic electrons in Earth’s outer Van Allen radiation belt is the relative contribution of loss, transport, and acceleration processes within the inner magnetosphere. Detangling each individual process is critical to improve the understanding of radiation belt dynamics, but determining a single component is challenging due to sparse measurements in diverse spatial and temporal regimes. However, there are currently an unprecedented number of spacecraft taking measurements that sample different regions of the inner magnetosphere. With the increasing number of varied observational platforms, system dynamics can begin to be unraveled. In this work, we employ in-situ measurements during the 13-14 January 2013 enhancement event to isolate transport, loss, and source dynamics in a one dimensional radial diffusion model. We then validate the results by comparing them to Van Allen Probes and THEMIS observations, indicating that the three terms have been accurately and individually quantified for the event. Finally, a direct comparison is performed between the model containing event-specific terms and various models containing terms parameterized by geomagnetic index. Models using a simple 3/Kp loss timescale show deviation from the event specific model of nearly two orders of magnitude within 72 hours of the enhancement event. However, models using alternative loss timescales closely resemble the event specific model.

79 ASTRONOMY AND ASTROPHYSICS↗

Dynamics of gradient formation by intracellular shuttling

A number of important cellular functions rely on the formation of intracellular protein concentration gradients. Experimental studies discovered a number of mechanisms for the formation of such gradients. One of the mechanisms relies on the intracellular shuttling of a protein that interconverts between the two states with different diffusivities, under the action of two enzymes, one of which is localized to the plasma membrane, whereas the second is uniformly distributed in the cytoplasm. Recent work reported an analytical solution for the steady state gradient in this mechanism, obtained in the framework of a one-dimensional reaction-diffusion model. Here, we study the dynamics in this model and derive analytical expressions for the Laplace transforms of the time-dependent concentration profiles in terms of elementary transcendental functions. Inverting these transforms numerically, one can obtain time-dependent concentration profiles of the two forms of the protein.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Molecular dynamics studies of simple membrane-water interfaces: Structure and functions in the beginnings of cellular life

Molecular dynamics computer simulations of the structure and functions of a simple membrane are performed in order to examine whether membranes provide an environment capable of promoting protobiological evolution. Our model membrane is composed of glycerol 1-monooleate. It is found that the bilayer surface fluctuates in time and space, occasionally creating thinning defects in the membrane. These defects are essential for passive transport of simple ions across membranes because they reduce the Born barrier to this process by approximately 40%. Negative ions are transferred across the bilayer more readily than positive ions due to favorable interactions with the electric field at the membrane-water interface. Passive transport of neutral molecules is, in general, more complex than predicted by the solubility-diffusion model. In particular, molecules which exhibit sufficient hydrophilicity and lipophilicity concentrate near membrane surfaces and experience 'interfacial resistance' to transport. The membrane-water interface forms an environment suitable for heterogeneous catalysis. Several possible mechanisms leading to an increase of reaction rates at the interface are discussed. We conclude that vesicles have many properties that make them very good candidates for earliest protocells. Some potentially fruitful directions of experimental and theoretical research on this subject are proposed.

Pohorille, Andrew↗

Final-stage densification kinetics of direct current–sinteredZrB2

Final-stage sintering was analyzed for nominally phase pure zirconium diboride synthesized by borothermal reduction of high-purity ZrO2. Analysis was conducted on ZrB2 ceramics with relative densities greater than 90% using the Nabarro–Herring stress–directed vacancy diffusion model. Temperatures of 1900°C or above and an applied uniaxial pressure of 50 MPa were required to fully densify ZrB2 ceramics by direct current sintering. Ram travel data were collected and used to determine the relative density of the specimens during sintering. Specimens sintered between 1900 and 2100°C achieved relative densities greater than 97%, whereas specimens sintered below 1900°C failed to reach the final stage of sintering. The average grain size ranged from 1.0 to 14.7 μm. The activation energy was calculated from the slope of an Arrhenius plot that used the Kalish equation. The activation energy was 162 ± 34 kJ/mol, which is consistent with the activation energy for dislocation movement in ZrB2. The diffusion coefficients for dislocation motion that controls densification were 5.1 × 10−6 cm2/s at 1900°C and 5.1 × 10−5 cm2/s at 2100°C, as calculated from activation energy and average grain sizes. This study provides evidence that the dominant mechanism for final-stage sintering of ZrB2 ceramics is dislocation motion.

36 MATERIALS SCIENCE↗

An asymptotically compatible approach for Neumann-type boundary condition on nonlocal problems

In this paper we consider 2D nonlocal diffusion models with a finite nonlocal horizon parameter δ characterizing the range of nonlocal interactions, and consider the treatment of Neumann-like boundary conditions that have proven challenging for discretizations of nonlocal models. We propose a new generalization of classical local Neumann conditions by converting the local flux to a correction term in the nonlocal model, which provides an estimate for the nonlocal interactions of each point with points outside the domain. While existing 2D nonlocal flux boundary conditions have been shown to exhibit at most first order convergence to the local counter part as δ → 0, the proposed Neumann-type boundary formulation recovers the local case as O(δ 2 ) in the L∞(Ω) norm, which is optimal considering the O(δ 2 ) convergence of the nonlocal equation to its local limit away from the boundary. We analyze the application of this new boundary treatment to the nonlocal diffusion problem, and present conditions under which the solution of the nonlocal boundary value problem converges to the solution of the corresponding local Neumann problem as the horizon is reduced. To demonstrate the applicability of this nonlocal flux boundary condition to more complicated scenarios, we extend the approach to less regular domains, numerically verifying that we preserve second-order convergence for non-convex domains with corners. Finally, based on the new formulation for nonlocal boundary condition, we develop an asymptotically compatible meshfree discretization, obtaining a solution to the nonlocal diffusion equation with mixed boundary conditions that converges with O(δ 2 ) convergence.

97 MATHEMATICS AND COMPUTING↗

BD-22deg3467, a DAO-type Star Exciting the Nebula Abell 35

Spectral analyses of hot, compact stars with non-local thermodynamical equilibrium (NLTE) model-atmosphere techniques allow the precise determination of photospheric parameters such as the effective temperature (T(sub eff)), the surface gravity (log g), and the chemical composition. The derived photospheric metal abundances are crucial constraints for stellar evolutionary theory. Aims. Previous spectral analyses of the exciting star of the nebula A35, BD-22deg3467, were based on He+C+N+O+Si+Fe models only. For our analysis, we use state-of-the-art fully metal-line blanketed NLTE model atmospheres that consider opacities of 23 elements from hydrogen to nickel. We aim to identify all observed lines in the ultraviolet (UV) spectrum of BD-22deg3467 and to determine the abundances of the respective species precisely. Methods. For the analysis of high-resolution and high signal-to-noise ratio (S/N) far-ultraviolet (FUSE) and UV (HST/STIS) observations, we combined stellar-atmosphere models and interstellar line-absorption models to fully reproduce the entire observed UV spectrum. Results. The best agreement with the UV observation of BD-22deg3467 is achieved at T(sub eff) = 80 +/- 10 kK and log g = 7.2 +/- 0.3. While T(sub eff) of previous analyses is verified, log g is significantly lower. We re-analyzed lines of silicon and iron (1/100 and about solar abundances, respectively) and for the first time in this star identified argon, chromium, manganese, cobalt, and nickel and determined abundances of 12, 70, 35, 150, and 5 times solar, respectively. Our results partially agree with predictions of diffusion models for DA-type white dwarfs. A combination of photospheric and interstellar line-absorption models reproduces more than 90% of the observed absorption features. The stellar mass is M approx. 0.48 Solar Mass. Conclusions. BD.22.3467 may not have been massive enough to ascend the asymptotic giant branch and may have evolved directly from the extended horizontal branch to the white dwarf state. This would explain why it is not surrounded by a planetary nebula. However, the star, ionizes the ambient interstellar matter, mimicking a planetary nebula.

Ziegler, M.↗

Joining X-Ray to Lensing: An Accurate Combined Analysis of MACS J0416.1–2403

We present a novel approach for a combined analysis of X-ray and gravitational lensing data and apply this technique to the merging galaxy cluster MACS J0416.1–2403. The method exploits the information on the intracluster gas distribution that comes from a fit of the X-ray surface brightness and then includes the hot gas as a fixed mass component in the strong-lensing analysis. With our new technique, we can separate the collisional from the collision-less diffuse mass components, thus obtaining a more accurate reconstruction of the dark matter distribution in the core of a cluster. We introduce an analytical description of the X-ray emission coming from a set of dual pseudo-isothermal elliptical mass distributions, which can be directly used in most lensing softwares. By combining Chandra observations with Hubble Frontier Fields imaging and Multi Unit Spectroscopic Explorer spectroscopy in MACS J0416.1–2403, we measure a projected gas-to-total mass fraction of approximately 10% at 350 kpc from the cluster center. Compared to the results of a more traditional cluster mass model (diffuse halos plus member galaxies), we find a significant difference in the cumulative projected mass profile of the dark matter component and that the dark matter over total mass fraction is almost constant, out to more than 350 kpc. In the coming era of large surveys, these results show the need of multiprobe analyses for detailed dark matter studies in galaxy clusters.

79 ASTRONOMY AND ASTROPHYSICS↗

Mantle Water Contents Beneath the Rio Grande Rift (NM, USA): FTIR Analysis of Rio Puerco and Kilbourne Hole Peridotite Xenoliths

Peridotite xenoliths from the Rio Grande Rift (RGR) are being analyzed for H (sub 2) O contents by FTIR (Fourier Transform Infrared) as well as for major and trace element compositions. Nine samples are from the Rio Puerco Volcanic Field (RP) which overlaps the central RGR and southeastern Colorado Plateau; seventeen samples are from Kilbourne Hole (KH) in the southern RGR. Spinel Cr# (Cr/(Cr+Al)) (0.08-0.46) and olivine Mg# (Mg/(Mg plus Fe)) (0.883-0.911) of all RGR samples fall within the olivine-spinel mantle array from [1], an indicator that peridotites are residues of partial melting. Pyroxene H (sub 2) O in KH correlate with bulk rock and pyroxene Al (sub 2) O (sub 3).The KH clinopyroxene rare earth element (REE) variations fit models of 0-13 percent fractional melting of a primitive upper mantle. Most KH peridotites have bulk-rock light REE depleted patterns, but five are enriched in light REEs consistent with metasomatism. Variation in H (sub 2) O content is unrelated to REE enrichment. Metasomatism is seen in RP pyroxenite xenoliths [2] and will be examined in the peridotites studied here. Olivine H (sub 2) O contents are low (less than or equal to 15 parts per million), and decrease from core to rim within grains. This is likely due to H loss during xenolith transport by the host magma [3]. Diffusion models of H suggest that mantle H (sub 2) O contents are still preserved in cores of KH olivine, but not RP olivine. The average H (sub 2) O content of Colorado Plateau clinopyroxene (670 parts per million) [4] is approximately 300 parts per million higher than RGR clinopyroxene (350 parts per million). This upholds the hypothesis that hydration-induced lithospheric melting occurred during flat-slab subduction of the Farallon plate [5]. Numerical models indicate hydration via slab fluids is possible beneath the plateau, approximately 600 kilometers from the paleo-trench, but less likely approximately 850 kilometers away beneath the rift [6].

Schaffer, L. A.↗

Effects of In profile on simulations of InGaN/GaN multi-quantum-well light-emitting diodes

We investigate the impact of incorporating realistic In profiles in simulations of c-plane InGaN/GaN light-emitting diodes. Simulations based on a drift-diffusion model typically overestimate the onset voltage, but have usually been based on the assumption of ideal quantum wells with a square In profile. We demonstrate that more realistic profiles lead to significant modifications of current-density-versus-voltage characteristics, and explain the effects based on changes in the band diagram and carrier overlap.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Modelling the Alfvén eigenmode induced fast-ion flow measured by an imaging neutral particle analyzer

An imaging neutral particle analyzer (INPA) provides energy and radially resolved measurements of the confined fast-ion population ranging from the high-field side to the edge on the midplane of the DIII-D tokamak. In recent experiments, it was used to diagnose fast-ion flow in the INPA-interrogated phase-space driven by multiple, marginally unstable Alfvén eigenmodes (AEs). Here, the key features of this measured fast-ion flow are: (I) a fast-ion flow from q min and the injection energy (81 keV) towards lower energies and plasma periphery.(II) A flow from the same location towards higher energies and the plasma core, (III) a phase-space 'hole' at the injected energy and plasma core and (IV) a pile-up at the plasma core at lower energies (~60 keV). Ad hoc energetic particle diffusivity modelling of TRANSP significantly deviates from the observation. Comparably, a reduced modelling, i.e. a combination of NOVA-K and ASCOT5 code with the measured mode structure and amplitude, generally reproduce some key features of the observed phase-space flow, but largely failed to interpret fast ion depletion near the plasma axis. At last, self-consistent, first-principle multi-phase hybrid simulations that include realistic neutral beam injection and collisions are able to reproduce most features of the time-resolved phase-space flow. During consecutive hybrid phases, an RSAE consistent with the experiment grows and saturates, redistributing the injected fast ions. The resulting synthetic INPA images are in good agreement with the measurement near the injection energy. The simulations track the fast-ion redistribution within the INPA range, confirming that the measured fast-ion flow follows streamlines defined by the intersection of phase-space surfaces of constant magnetic moment μ and constant E' = nE + ωP φ , where n and ω are the instability toroidal mode number and frequency, and E and P φ the ion energy and toroidal canonical momentum. Nonperturbative effects are required to reproduce the depletion of fast ions near the magnetic axis at the injection energy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

First observation of increased DT yield over prediction due to addition of hydrogen

Here, in a number of reported instances, implosions utilizing fuel mixtures have resulted in anomalously low fusion yields below those predicted by radiation-hydrodynamics simulations. Inter-species ion diffusion has been suggested as a possible cause of the observed yield degradation in fuel mixture implosions. An experimental platform utilizing hydro-equivalent deuterium–tritium (DT), deuterium–tritium–hydrogen (DTH), and deuterium-tritium-helium3 (DT 3 He) capsule implosions was developed to determine whether the inter-species ion diffusion theory may describe the resulting fuel mixture implosion behavior. The implosion experiments were performed at the Omega laser facility. X-ray images and shell areal density diagnostics results show that the hydro-equivalent three capsules (DT, DTH, and DT 3 He) have similar compression behavior. However, nuclear yield deviation was observed from the scaling determined using a fusion yield formula. In the DT 3 He mixture, a reduced yield of a factor of 0.65 ± 0.13 was observed, which is similar to a yield reduction observed in D 3 He mixture by Rygg et al. (i.e., Rygg effect). In contrast, in the DTH mixture, a factor of 1.17 ±0.15 yield increase was observed, which we named the inverse Rygg effect. The yield increase observed in the DTH mixture is consistent with the inter-species ion diffusion theory where lighter H diffuses away from the core and concentrated DT in the core produces higher yield. An inter-species ion diffusion model, the Zimmerman–Paquette–Kagan–Zhdanov model, implemented in a Lagrangian radiation-hydrodynamics fluid code, was also used to analyze the present data, without the need to assume hydrodynamic equivalence of the capsules, but it does not completely explain the DTH or DT 3 He capsules although its effects are in the correct direction. Simulation-based Bayesian inference was used in the latter analysis to quantify the uncertainty in the numerical simulations. The simulation-based analysis resulted in an inferred Rygg-effect yield decrease factor of 0.91 ± 0.02 for the DT 3 He mixture, and an inferred inverse-Rygg yield increase factor of 1.21 ± 0.04 for the DTH mixture, based on simulations ignoring ion diffusion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Exciton quenching at PEDOT:PSS anode in polymer blue-light-emitting diodes

The quenching of excitons at the poly(3,4-ethylenedioxythiophene):poly(styrenesulfonic acid) (PEDOT:PSS) anode in blue polyalkoxyspirobifluorene-arylamine polymer light-emitting diodes is investigated. Due to the combination of a higher electron mobility and the presence of electron traps, the recombination zone shifts from the cathode to the anode with increasing voltage. The exciton quenching at the anode at higher voltages leads to an efficiency roll-off. The voltage dependence of the luminous efficiency is reproduced by a drift-diffusion model under the condition that quenching of excitons at the PEDOT:PSS anode and metallic cathode is of equal strength. Experimentally, the efficiency roll-off at high voltages due to anode quenching is eliminated by the use of an electron-blocking layer between the anode and the light-emitting polymer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Diffusion-induced periodic transition between oscillatory modes in amplitude-modulated patterns

We study amplitude-modulated waves, e.g., wave packets in one dimension, overtarget spirals and superspirals in two dimensions, under mixed-mode oscillatory conditions in a three-variable reaction-diffusion model. New transition zones, not seen in the homogeneous system, are found, in which periodic transitions occur between local 1{sup N−1} and 1{sup N} oscillations. Amplitude-modulated complex patterns result from periodic transition between (N − 1)-armed and N-armed waves. Spatial recurrence rates provide a useful guide to the stability of these modulated patterns.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Molecular Dynamics Simulation Study of the Protonation State Dependence of Glutamic Acid Transport through a Cyclic Peptide Nanotube

The effect of the protonation state of glutamic acid on its translocation through cyclic peptide nanotubes (CPNs) was assessed by using molecular dynamics (MD) simulations. Anionic (GLU–), neutral zwitterionic (GLU0), and cationic (GLU+) forms of glutamic acid were selected as three different protonation states for an analysis of energetics and diffusivity for acid transport across a cyclic decapeptide nanotube. Based on the solubility-diffusion model, permeability coefficients for the three protonation states of the acid were calculated and compared with experimental results for CPN-mediated glutamate transport through CPNs. Potential of mean force (PMF) calculations reveal that, due to the cation-selective nature of the lumen of CPNs, GLU–, so-called glutamate, shows significantly high free energy barriers, while GLU+ displays deep energy wells and GLU0 has mild free energy barriers and wells inside the CPN. The considerable energy barriers for GLU– inside CPNs are mainly attributed to unfavorable interactions with DMPC bilayers and CPNs and are reduced by favorable interactions with channel water molecules through attractive electrostatic interactions and hydrogen bonding. Unlike the distinct PMF curves, position-dependent diffusion coefficient profiles exhibit comparable frictional behaviors regardless of the charge status of three protonation states due to similar confined environments imposed by the lumen of the CPN. The calculated permeability coefficients for the three protonation states clearly demonstrate that glutamic acid has a strong protonation state dependence for its transport through CPNs, as determined by the energetics rather than the diffusivity of the protonation state. In addition, the permeability coefficients also imply that GLU– is unlikely to pass through a CPN due to the high energy barriers inside the CPN, which is in disagreement with experimental measurements, where a considerable amount of glutamate permeating through the CPN was detected. To resolve the discrepancy between this work and the experimental observations, several possibilities are proposed, including a large concentration gradient of glutamate between the inside and outside of lipid vesicles and bilayers in the experiments, the glutamate activity difference between our MD simulations and experiments, an overestimation of energy barriers due to the artifacts imposed in MD simulations, and/or finally a transformation of the protonation state from GLU– to GLU0 to reduce the energy barriers. Altogether, our study demonstrates that the protonation state of glutamic acid has a strong effect on the transport of the acid and suggests a possible protonation state change for glutamate permeating through CPNs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Time dependent chlorination of CeO 2 , La 2 O 3 and Nd 2 O 3 by ZrCl 4 dissolved in eutectic LiCl–KCl

Partial chlorination of CeO 2 , La 2 O 3 , and Nd 2 O 3 was achieved using ZrCl 4 dissolved in molten LiCl-KCl at 450°C over a period of 4-5 hr. ZrCl 4 was pre-volatilized into an argon stream to maintain a constant vapor pressure for equilibration with the salt. This approach was effective at maintaining the ZrCl 4 concentration at the solubility limit of 1.3 mol% in the molten salt throughout the duration of two of the chlorination experiments and within about 60% of the solubility limit in the third experiment. Based on the analysis of salt samples, fractional conversion after four hours of reaction for CeO 2 , and five hours for La 2 O 3 , and Nd 2 O 3 were calculated to be 0.97, 0.28, and 0.65 respectively. Assuming a shrinking core diffusion-limited model, the diffusivity of ZrCl 4 through the hypothesized ZrO 2 layer was calculated for the chlorination of CeO 2 , La 2 O 3 , and Nd 2 O 3 were 1.76 x 10 -10 cm 2 /sec, 7.85 x 10 -12 cm 2 /sec, and 7.42 x 10 -12 cm 2 /sec, respectively. Given the extremely low values calculated for diffusivity, it was concluded that the process is chemical reaction rate limited and that a complete reaction of each rare earth oxide could be achieved. Furthermore, a chemically controlled shrinking core model was shown to also fit the experimental data closely.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Energy Spectra of Abundant Cosmic-ray Nuclei in Sources, According to the ATIC Experiment

One of the main results of the ATIC (Advanced Thin Ionization Calorimeter) experiment is a collection of energy spectra of abundant cosmic-ray nuclei: protons, He, C, O, Ne, Mg, Si, and Fe measured in terms of energy per particle in the energy range from 50 GeV to tens of teraelectronvolts. In this paper, the ATIC energy spectra of abundant primary nuclei are back-propagated to the spectra in sources in terms of magnetic rigidity using a leaky-box approximation of three different GALPROP-based diffusion models of propagation that fit the latest B/C data of the AMS-02 experiment. It is shown that the results of a comparison of the slopes of the spectra in sources are weakly model dependent; therefore the differences of spectral indices are reliable data. A regular growth of the steepness of spectra in sources in the range of magnetic rigidity of 50–1350 GV is found for a charge range from helium to iron. This conclusion is statistically reliable with significance better than 3.2 standard deviations. The results are discussed and compared to the data of other modern experiments.

79 ASTRONOMY AND ASTROPHYSICS↗

TH-AB-209-03: Overcoming Resolution Limitations of Diffuse Optical Signals in X-Ray Induced Luminescence (XIL) Imaging Via Selective Plane Illumination and 2D Deconvolution

Purpose: To evaluate the resolution and sensitivity of XIL imaging using a surface radiance simulation based on optical diffusion and maximum likelihood expectation maximization (MLEM) image reconstruction. XIL imaging seeks to determine the distribution of luminescent nanophosphors, which could be used as nanodosimeters or radiosensitizers. Methods: The XIL simulation generated a homogeneous slab with optical properties similar to tissue. X-ray activated nanophosphors were placed at 1.0 cm depth in the tissue in concentrations of 10{sup −4} g/mL in two volumes of 10 mm{sup 3} with varying separations between each other. An analytical optical diffusion model determined the surface radiance from the photon distributions generated at depth in the tissue by the nanophosphors. The simulation then determined the detected luminescent signal collected with a f/1.0 aperture lens and back-illuminated EMCCD camera. The surface radiance was deconvolved using a MLEM algorithm to estimate the nanophosphors distribution and the resolution. To account for both Poisson and Gaussian noise, a shifted Poisson imaging model was used in the deconvolution. The deconvolved distributions were fitted to a Gaussian after radial averaging to measure the full width at half maximum (FWHM) and the peak to peak distance between distributions was measured to determine the resolving power. Results: Simulated surface radiances for doses from 1mGy to 100 cGy were computed. Each image was deconvolved using 1000 iterations. At 1mGy, deconvolution reduced the FWHM of the nanophosphors distribution by 65% and had a resolving power is 3.84 mm. Decreasing the dose from 100 cGy to 1 mGy increased the FWHM by 22% but allowed for a dose reduction of a factor of 1000. Conclusion: Deconvolving the detected surface radiance allows for dose reduction while maintaining the resolution of the nanophosphors. It proves to be a useful technique in overcoming the resolution limitations of diffuse optical imaging in tissue. C. S. acknowledges support from the NIH National Institute of General Medical Sciences (Award number R25GM109439, Project Title: University of Chicago Initiative for Maximizing Student Development, IMSD). B. Q. and P. L. acknowledge support from NIH grant R01EB017293.

60 APPLIED LIFE SCIENCES↗