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At least 847 records · Page 47

QuComm: Optimizing Collective Communication for Distributed Quantum Computing

Distributed quantum computing (DQC) is a scalable way to build a large-scale quantum computing system while the error-prone nonlocal communication between DQC nodes may heavily degrade the fidelity of the distributed quantum program and thus demands specific compiler optimizations. Previous compilers on DQC communication optimization either assumes unlimited communication resource or a few communication qubits due to the hardware limitation. The former compilers may not be efficient when interfacing with communication-resource-constrained DQC hardware while the latter compilers lose the opportunities of optimizing collective communication and routing concurrent communication as they unnecessarily couple limited communication qubits with the implementation of expensive inter-node operations. In this paper, we invent the communication buffer, a communication facility consisting of idle qubits in each compute node, to decouple the execution of inter-node quantum operations from communication qubits: communication qubits are devoted to generating inter-node entanglement while internode operations are conducted in the communication buffer. The communication buffer provides an intermediate layer for inter-node communication and paves the way for collective communication optimization. We then propose QuComm, a buffer-based compiler framework that first performs smart buffer allocation according to communication characteristics of the distributed quantum program and then optimizes and collectively routes inter-node quantum operations. Experimental results on a hierarchical DQC system show that the proposed QuComm can reduce the most expensive inter-node communication request and the latency of various distributed quantum programs by 50.4% and 47.6% on average, respectively.

Wu, Anbang↗

Buffer-IPyC separation process in TRISO fuel particles simulated with Bison code

During High Temperature Gas-cooled Reactor (HTGR) operation, tristructural isotropic (TRISO) coated-particle fuel undergoes irradiation-induced changes in morphology and thermomechanical properties. Experimental results from the Advanced Gas Reactor (AGR) Fuel Development and Qualification Program show, among other things, the mechanism of gap formation between the buffer and inner pyrolytic carbon (IPyC) layers, which could be explored further via computational simulations using the Bison code. Two simulation models were developed, the debonding restricted model, where no gap formation between buffer and IPyC layers is permitted, and the debonding enabled model, where the gap between those layers is created. The inputs of the simulated models are based on the irradiation conditions from the AGR-1 experiment. The research included simulations on spherical and aspherical fuel types. Under the specific temperatures and fluences of the AGR-1 irradiation experiment, and the Bison simulations, it was concluded that the most common scenario is a gap formation along the buffer-IPyC interface, while the least possible scenario is the situation where there is no gap formation at the buffer-IPyC junction. The computational results confirmed that the sphericity of the fuel influences the thickness of the gap that occurs at the buffer-IPyC junction, in a way that with increasing aspect ratio the gap thickness increases. The results obtained for spherical and aspherical fuel are nearly identical. Finally, performed simulations match conclusions observed from the AGR-1 experiment, which as such shows that the Bison code is a good computational method for simulating the TRISO fuel. Future simulations will include the validation of performed research and comparison of the results between Bison and PARFUME codes.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Electron Microscopic Evaluation and Fission Product Identification of Irradiated TRISO Coated Particles from the AGR-1 Experiment: A Preliminary Review

Post-irradiation examination of coated particle fuel from the AGR-1 experiment is in progress at Idaho National Laboratory and Oak Ridge National Laboratory. In this paper a brief summary of results from characterization of microstructures in the coating layers of selected irradiated fuel particles with burnup of 11.3% and 19.3% FIMA will be given. The main objectives of the characterization were to study irradiation effects, fuel kernel porosity, layer debonding, layer degradation or corrosion, fission-product precipitation, grain sizes, and transport of fission products from the kernels across the TRISO layers. Characterization techniques such as scanning electron microscopy, transmission electron microscopy, energy dispersive spectroscopy, and wavelength dispersive spectroscopy were used. A new approach to microscopic quantification of fission-product precipitates is also briefly demonstrated. Microstructural characterization focused on fission-product precipitates in the SiC-IPyC interface, the SiC layer and the fuel-buffer interlayer. The results provide significant new insights into mechanisms of fission-product transport. Although Pd-rich precipitates were identified at the SiC-IPyC interlayer, no significant SiC-layer thinning was observed for the particles investigated. Characterization of these precipitates highlighted the difficulty of measuring low concentrations of Ag in precipitates with significantly higher concentrations of Pd and U. Different approaches to resolving this problem are discussed. An initial hypothesis is provided to explain fission-product precipitate compositions and locations. No SiC phase transformations were observed and no debonding of the SiC-IPyC interlayer as a result of irradiation was observed for the samples investigated. Lessons learned from the post-irradiation examination are described and future actions are recommended.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Polarization induced doped transistor

A nitride-based field effect transistor (FET) comprises a compositionally graded and polarization induced doped p-layer underlying at least one gate contact and a compositionally graded and doped n-channel underlying a source contact. The n-channel is converted from the p-layer to the n-channel by ion implantation, a buffer underlies the doped p-layer and the n-channel, and a drain underlies the buffer.

36 MATERIALS SCIENCE↗

Top Stack Optimization for Cu 2 BaSn(S, Se) 4 Photovoltaic Cell Leads to Improved Device Power Conversion Efficiency beyond 6%

Earth-abundant and air-stable Cu 2 BaSnS 4-x Se x (CBTSSe) and related thin-film absorbers are regarded as prospective options to meet the increasing demand for low-cost solar cell deployment. Devices based on vacuum-deposited CBTSSe absorbers have achieved record power conversion efficiency (PCE) of 5.2 % based on a conventional device structure using CdS buffer and i-ZnO/ITO window layers, with open-circuit voltage (V OC ) posing the major bottleneck for improving solar cell performance. The current study demonstrates a >20 % improvement in V OC (from 0.62 V to 0.75 V) and corresponding enhancement in PCE (from 5.1 % to 6.2 % without anti-reflection coating; to 6.5 % with MgF 2 anti-reflection coating) for solution-deposited CBTSSe solar cells. This performance improvement is realized by introducing an alternative successive ionic layer adsorption and reaction (SILAR)-deposited Zn 1-x Cd x S buffer combined with sputtered Zn 1-x Mg x O/Al-doped ZnO window/top contact layer, which offer lower electron affinities relative to the conventional CdS/i-ZnO/ITO stack and better matching with the low electron affinity of CBTSSe. A combined experimental (temperature- and light intensity-dependent V OC measurements) and device simulation (SCAPS-1D) evaluation points to the importance of addressing relative band offsets for both the buffer and window layers relative to the absorber in mitigating interfacial recombination and optimizing CBTSSe solar cell performance.

25 ENERGY STORAGE↗

Bipolar Membranes for Ion Management in (Photo)Electrochemical Energy Conversion

Conspectus (Photo)electrochemical energy conversion is important in the development of a carbon-neutral energy economy because it can provide a pathway for mitigating the intermittency of renewable energy sources such as wind and solar. In order to operate efficiently, these technologies, which include photoelectrochemical cells, water and CO 2 electrolyzers, fuel cells, and redox flow batteries, require fast charge transfer kinetics at the electrode/electrolyte interface as well as robust ion management in the electrolyte. In conventional electrolyzers and fuel cells, the electrolyte is strongly acidic or basic and ionic current is carried by H + or OH – ions. In contrast, photoelectrodes and electrocatalysts for water splitting are often studied in buffered solutions. The question of ion balance in these systems led us to analyze the polarization losses due to ion concentration gradients in cells that employed various buffer–membrane combinations. Continuously driving the buffer ions across an ionomer membrane not only lowers the buffer capacity of an aqueous electrolyte but also introduces pH gradients that result in significant energy losses. To address the problem, we and other groups have studied the use of reverse-biased bipolar membranes (BPMs) in (photo)electrolytic cells. BPMs consist of an anion exchange layer (AEL) laminated with a cation exchange layer (CEL) and are usually equipped with a catalytic layer in between to accelerate the water dissociation reaction. At the AEL/CEL interface, water dissociates into protons and hydroxide ions, which replenish those consumed at the cathode and anode. Compared to conventional water electrolyzers with proton/anion exchange membranes (PEM/AEM), BPM electrolyzers provide the unique advantage of continuously operating the cathode and anode under different pH conditions, which is desirable when the two electrode reactions have different pH requirements. BPMs also enable the use of buffered electrolytes at pH values that are optimized for electrode stability and product selectivity in applications such as CO 2 electrolysis. Product crossover losses and CO 2 pumping can be dramatically reduced in BPM-based CO 2 electrolyzers, relative to conventional alkaline membranes, by electrostatic repulsion (of anionic products) and electroosmotic drag (for neutral products). BPM-based gas fed CO 2 electrolyzers can achieve high current density, but they suffer from low Faradaic efficiency (FE) due to the acidic local environment of the CEL. This problem can be mitigated by adding an aqueous buffering layer or by creating a weak acid cation exchange film on the CEL face of the membrane. The use of BPMs in fuel cells and redox flow batteries offers some interesting advantages. Configurations with both reverse and forward bias have been studied, but forward bias has been favored due to material compatibility, reaction kinetics, and thermodynamic considerations. The net reaction at the AEL/CEL interface is the acid–base neutralization reaction, which has a high inherent reaction rate constant, but in the BPM is limited to a nanometric space-charge layer and requires efficient catalysis to achieve high current density. Understanding the mechanism of the acid–base neutralization and the opposite process, the water dissociation reaction, will be essential for improving the performance of forward-biased BPMs. In conclusion, this Account reviews our current understanding of the working mechanisms of BPMs and discusses how we can use them to effectively manage ions for various (photo)electrochemical applications.

Yan, Zhifei↗

Elongated Fullerene Unlocks Oxygen-Resistant Perovskite Solar Minimodules

State-of-the-art encapsulation cannot prevent the permeation of oxygen into perovskite solar cells (PSCs). Here, we report the finding that p-i-n structured PSCs degrade quickly under oxygen exposure. Oxidation of C60, rather than perovskites, dominates the degradation. Chemical absorption of oxygen by C60 is identified, which impairs its electron transport property. We modify the electron transport layers to address the instability under oxygen exposure. The elongated fullerene C70 is found to react with oxygen orders of magnitude slower than C60. In combination with a compact SnO2 buffer fabricated by atomic layer deposition, which can slow down the oxygen diffusion, the resulting unencapsulated PSCs with C70 retained 90% of their initial efficiency after 1-sun illumination in pure oxygen for 1,200 h at 70 degrees C, improving stability by hundreds of times. Testing of unencapsulated perovskite minimodules of different perovskite compositions with C70 gives extrapolated lifetimes of 17-41 years at 50 degrees C.

14 SOLAR ENERGY↗

High-rate, Low-cost Process for High-Efficiency Flexible c-Si PV

The film c-Si based photovoltaics on RABiTS substrates would be capable of achieving efficiency above 15%, but at costs comparable to thin films. Utilizing a uniquely-textured and flexible metal substrate developed at the superconducting materials program at ORNL, coupled to an NREL breakthrough in hotwire chemical vapor deposition (HWCVD) processes, silicon heteroepitaxy is for the first time being directly-deposited out of silane gas, into a silicon structure that is less than 5 microns thick, crystallographically-oriented, and large-grained – ideal for solar PV power generation. We have recently overcome the problem of Ni and Cu diffusion into Si forming NiSi/CuSi towers through buffer development. Due to the lattice mismatch between the oxide cap layer and Si, recombination-active threading dislocation defects form in the silicon layer. We can lattice match the buffer with silicon by alloying with germanium, which can subsequently be graded out for the actual device layer. The main goal of this project is to develop a physical vapor deposition process for the growth Silicon, Germanium, or Silicon-Germanium alloy films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Potential-Induced Degradation of Cu(In,Ga)Se 2 Solar Cells: Alkali Metal Drift and Diffusion Effects

Potential-induced degradation (PID) of photovoltaic modules is due to transport of alkali metal ions (Na + ) from the soda-lime glass (SLG) into the semiconductors. For the most efficient polycrystalline absorbers, Na and K in the Cu(In,Ga)(Se,S) 2 (CIGS) absorber often benefit performance, so a more detailed mechanism for PID is needed. To that end, CIGS solar cells have been encapsulated, stressed with high voltage, and cored to extract the active regions for characterization. SLG substrates led to 14.9% efficiency on average, which reduced to 0% after 25 h of -1000 V bias. This was accompanied by increased Na in the CIGS layer, particularly at the buffer interface, as well as decreased carrier concentrations. On the other hand, borosilicate glass substrates with low Na and high K content led to 13.6% efficiency on average, which only reduced to 12.1% after 25 h of stress. This was accompanied by slightly increased K content in the CIGS layer. As K has led to recent world record efficiency CIGS devices, understanding Na and K similarities and differences may help to enhance initial efficiency and reduce PID.

14 SOLAR ENERGY↗

Stress engineering of high-quality single crystal diamond by heteroepitaxial lateral overgrowth

Here, we describe a method for lateral overgrowth of low-stress single crystal diamond by chemical vapor deposition (CVD). The process is initiated by deposition of a thin (550 nm) (001) diamond layer on Ir-buffered a-plane sapphire. The diamond is partially masked by periodic thermally evaporated Au stripes using photolithography. Lateral overgrowth of the Au occurs with extremely effective filtering of threading dislocations. Thermal stress resulting from mismatch of the low thermal expansion diamond and the sapphire substrate is largely accommodated by the ductile Au layer. The stress state of the diamond is investigated by Raman spectroscopy for two thicknesses: at 10 μm where the film has just overgrown the Au mask and at 180 μm where the film thickness greatly exceeds the scale of the masking. For the 10-μm film, the Raman linewidth shows spatial oscillations with the period of the Au stripes with a factor of 2 to 3 reduction relative to the unmasked region. In a 180-μm thick diamond film, the overall surface stress was extremely low, 0.00 ± 0.16 GPa, obtained from the Raman shift averaged over the 7.5mm diameter of the crystal at its surface. We conclude that the metal mask protects the overgrown diamond layer from substrate-induced thermal stress and cracking. Lastly, it is also responsible for low internal stress by reducing dislocation density by several orders of magnitude.

36 MATERIALS SCIENCE↗

Tandem photovoltaic cells with a composite intermediate layer

We have fabricated and tested tandem photovoltaic cells containing series-connected subcells of the “oxide–organic semiconductor–metal” type. The organic semiconductors were two phthalocyanine dyes (SubPc and PcVO); Al or Ag:Mg were used as capping metallic electrodes. A semitransparent composite metal–oxide layer formed by molybdenum oxide MoO{sub x} deposited over an ultrathin Al layer is used to join the subcells. Additionally, a MoO{sub x} layer deposited onto glass/ITO substrates serves as an anode buffer in the front subcell, and LiF deposited onto the dye layers serves as a cathode buffer in the front or rear subcells. Upon optimization of the thickness and composition of the intermediate layer, the open circuit voltage U{sub oc} amounts to 1.6 V reflecting total summation of the contributions from the each of the subcells at a wide spectral coating from 300–1000 nm. The fill factor in the tandem cell is not worse than in individually made single cells with the same scheme or in disconnected subcells.

36 MATERIALS SCIENCE↗

InAs QDs in a metamorphic In{sub 0.25}Ga{sub 0.75}As matrix, grown by MOCVD

InAs quantum dots (QDs) in a metamorphic InGaAs matrix are grown by MOVPE (metal-organic vapor-phase epitaxy) on GaAs substrates. The QDs emit light in the range 1380–1400 nm at room temperature. A multilayer metamorphic buffer (MB) consisting of nine sublayers, each having a thickness of ~200 nm, is used to grow the structures. In each of the first seven sublayers, the indium content x successively increases by ~3.5% to reach a final value of 24.5%. Then a compensating sublayer with x = 28% and a final dislocation-free sublayer with x = 24.5% are grown. It is shown that the elastic strain relaxes with dislocation bending at both interfaces in the third, from the surface, sublayer, with the top layer being free of dislocations at both interfaces. The QDs are formed in the metamorphic matrix by the deposition of 2–2.5 InAs single layers at 520°C, with the subsequent overgrowth of a thin InGaAs layer (cap layer) at the same temperature. It is found that, to improve the optical and structural quality of the samples, it is necessary to raise the growth rate and reduce the concentration of indium in the cap layer with respect to the corresponding growth parameters of the last layer of the metamorphic buffer.

36 MATERIALS SCIENCE↗

HDF5 in the exascale era: Delivering efficient and scalable parallel I/O for exascale applications

Accurately modeling real-world systems requires scientific applications at exascale to generate massive amounts of data and manage data storage efficiently. However, parallel input and output (I/O) faces challenges due to new application workflows and the state-of-the-art memory, interconnect, and storage architectures considered in exascale designs. The storage hierarchy has expanded with node-local persistent memory, solid-state storage, and traditional disk and tape-based storage, thus requiring efficiency at each layer and much more efficient data movement among these layers. This paper discusses how the ExaHDF5 project improved the I/O performance and data management for exascale architectures by enhancing HDF5, a widely used parallel I/O library. The team developed an Asynchronous I/O Virtual Object Layer (VOL) connector that allowed overlapping I/O with computation. They also created a Cache VOL to complement asynchronous I/O by incorporating fast storage layers, such as burst buffer and node-local storage, into the parallel I/O workflow through caching and staging data. Additionally, the team enabled data aggregation and I/O at the node level by using a Subfiling Virtual File Driver (VFD). To demonstrate superior I/O performance with HDF5 at exascale, the ExaHDF5 team collaborated with several exascale applications. In this paper, we show I/O performance improvements for three applications: Cabana (a particle-based simulation library), EQSIM (a regional earthquake simulation software), and E3SM (a climate system modeling library).

Asynchronous I/Ol↗

Facile synthesis and electrochemical characterization of Sn{sub 4}Ni{sub 3}/C nanocomposites as anode materials for lithium ion batteries

Sn{sub 4}Ni{sub 3}/C nanocomposites were synthesized by a pyrolyzing-annealing two-step strategy. The phase structure, carbon content and morphology of the nanocomposites were investigated. The results reveal that the crystallinity, carbon structure and purity were enhanced obviously after heat-treatment. Electrochemical performance was evaluated by cyclic voltammograms (CV), galvanostatic discharge/charge and electrochemical impedance spectra (EIS). The annealed Sn{sub 4}Ni{sub 3}/C powders deliver an initial charge capacity of 525.2 mA h g{sup -1}, 400 mA h g{sup -1} over 10 cycles at 36 mA g{sup -1}, >300 mA h g{sup -1} after 40 cycles at 72 mA g{sup -1} and maintain 240 mA h g{sup -1} for 40 cycles at 150 mA g{sup -1}. TEM investigation of the cycled electrodes shows the discharge/charge process neither destroyed the structure of nanocomposites nor changed the crystallinity of the materials. So the high capacity and stable cyclability are ascribed to the synergetic effect of ductile nickel and conductive carbon constituent and the influence of heat-treatment. - Graphical abstract: TEM image of the annealed Sn{sub 4}Ni{sub 3}/C nanocomposites reveals that the crystallized Sn{sub 4}Ni{sub 3} nanoparticles are dispersed in the carbon layer. The synergetic effect of ductile Ni and carbon layer is beneficial to buffer the volume change of Sn during discharge/charge process, thus improving the electrochemical performance when used as anode materials for lithium ion batteries. Highlights: Black-Right-Pointing-Pointer Sn{sub 4}Ni{sub 3} nanoparticles well dispersed in carbon matrix were successfully fabricated. Black-Right-Pointing-Pointer Stable cycling property was achieved due to the synergetic effect of Ni and carbon. Black-Right-Pointing-Pointer The cycling process did not change the structure and crystallinity of the materials.

36 MATERIALS SCIENCE↗

Magnetic anisotropy of [Co{sub 2}MnSi/Pd]{sub n} superlattice films prepared on MgO(001), (110), and (111) substrates

Superlattice films with full-Heusler Co{sub 2}MnSi (CMS) alloy and Pd layers prepared on Pd-buffered MgO(001), (110), and (111) substrates were investigated. Crystal orientation and epitaxial relationship of Pd and CMS layers were analyzed from x-ray diffraction, pole figure measurements, and transmission electron microscope observation. Formation of the L2{sub 1}-ordered structure in the CMS layers was confirmed by observation of CMS(111) diffraction. Perpendicular magnetic anisotropy (PMA) was obtained in the [CMS (0.6 nm)/Pd (2 nm)]{sub 6} superlattice film formed using MgO(111) substrates although other superlattice films prepared using MgO(001) and (110) substrates showed in-plane and isotropic magnetic anisotropy, respectively. The perpendicular magnetic anisotropy energy constant K for the superlattice films prepared using MgO(111) substrate was estimated to be 2.3 Mergs/cm{sup 3}, and an interfacial anisotropy constant K{sub i} per one CMS-Pd interface in the superlattice films was estimated to be 0.16 ergs/cm{sup 2}. K{sub i} in superlattice films with various crystal orientations showed positive values, indicating that Pd/CMS interfaces had an ability to induce PMA regardless of their crystal orientation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Bias‐Dependent Quantum Efficiency Reveals Recombination Pathways in Thin Film Solar Cells

Identifying where recombination predominantly occurs—whether at the front interface, back interface, or throughout the bulk—is crucial for optimizing CdSeTe solar cells and many other photovoltaic device architectures. Here, a simple and effective diagnostic is demonstrated: measuring external quantum efficiency (QE) under varying forward biases. The drift–diffusion simulations reveal that each recombination pathway leaves a distinct bias-induced signature in the normalized QE: a progressive drop at long wavelengths for back-limited devices, a short-wavelength decline for front-limited devices, and a relatively uniform decrease across all wavelengths for bulk-limited devices. These predictions are validated with experiments on As-doped and Cu-doped CdSeTe devices, with and without passivation layers or different front buffers. In each case, the observed bias-dependent QE spectral changes align with the simulated recombination map. Because this method uses standard QE instrumentation, it offers a broadly accessible and cost-efficient means to diagnose recombination pathways—extending beyond CdSeTe to other thin-film and emerging solar cell technologies. By pinpointing recombination bottlenecks, researchers and manufacturers can strategically refine doping profiles, passivation schemes, and interface designs to further improve device performance.

CdTe↗

Ferroelectricity emerging in strained (111)-textured ZrO{sub 2} thin films

(Anti-)ferroelectricity in complementary metal-oxide-semiconductor (CMOS)-compatible binary oxides have attracted considerable research interest recently. Here, we show that by using substrate-induced strain, the orthorhombic phase and the desired ferroelectricity could be achieved in ZrO{sub 2} thin films. Our theoretical analyses suggest that the strain imposed on the ZrO{sub 2} (111) film by the TiN/MgO (001) substrate would energetically favor the tetragonal (t) and orthorhombic (o) phases over the monoclinic (m) phase of ZrO{sub 2}, and the compressive strain along certain 〈11-2〉 directions may further stabilize the o-phase. Experimentally ZrO{sub 2} thin films are sputtered onto the MgO (001) substrates buffered by epitaxial TiN layers. ZrO{sub 2} thin films exhibit t- and o-phases, which are highly (111)-textured and strained, as evidenced by X-ray diffraction and transmission electron microscopy. Both polarization-electric field (P-E) loops and corresponding current responses to voltage stimulations measured with appropriate applied fields reveal the ferroelectric sub-loop behavior of the ZrO{sub 2} films at certain thicknesses, confirming that the ferroelectric o-phase has been developed in the strained (111)-textured ZrO{sub 2} films. However, further increasing the applied field leads to the disappearance of ferroelectric hysteresis, the possible reasons of which are discussed.

36 MATERIALS SCIENCE↗

Mechano-Electrochemical Interaction in Solid-State Lithium Batteries

A solid-state lithium (Li) battery primarily consists of Li metal anode, solid electrolyte separator, and cathode. The asymmetric volume changes, originating from ion transport and interfacial Li growth during plating, lead to significant stresses in the layered architecture. In this study, we develop a coupled mechanics-electrochemistry formalism for polymer electrolyte based solid-state batteries, in particular, focusing on the stress effect on electrochemical performance. By means of a coupling coefficient, it is found that stress-assisted ion transport in the electrolyte results in a delayed Sand’s time and increased critical current density of unstable electrodeposition, and consequently, alleviates the propensity of dendrite formation. Stress at the Li metal-electrolyte interface affects the electrochemical reaction kinetics, and the influences from the deviatoric stress and hydrostatic pressure vary with Li plating time. In addition, a low restraint stiffness to the layered structure could elastically buffer the volumetric changes and thus reduce the stress during Li plating. This fundamental study provides guidance for the design of solid-state batteries, aimed at stable electrodeposition and mechanical integrity.

25 ENERGY STORAGE↗