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At least 55 records · Page 3

Cluster-Graph Fingerprinting: A Framework for Quantitative Analysis of Machine-Learned Interatomic Model Training and Simulation Data

Machine-learned interatomic models represent a significant advancement in simulation methods, extending the predictive ability of first-principles methods to previously inaccessible length and time scales. However, the data-driven nature of these models can lead to difficult-to-detect errors that can compromise prediction accuracy. To address this challenge, we introduce a novel fingerprinting approach based on the Chebyshev Interaction Model for Efficient Simulation (ChIMES) ML-IAM graph-based descriptor. Our strategy enables efficient and statistically rigorous analysis of system configurations used in ML-IAM training and those generated by their application, e.g., in molecular dynamics simulations. We demonstrate that these fingerprints can effectively assess novelty of a configuration relative to an existing data set and determine dissimilarity among individual configurations, which are two key tasks in workflows for active learning-based ML-IAM training, data set curation, and on-the-fly uncertainty quantification.

36 MATERIALS SCIENCE↗

Climate impacts in scenarios: time to close the loop?

Reaching a full understanding of the consequences of climate change for society and ecosystems, and the ensuing needs for adaptation, requires a consideration of the interactions between human and Earth systems. Currently, however, climate research largely separates the influence of society on climate from the influence of climate on society; that is, it doesn’t “close the loop.” A primary example of this approach is the generation and use of earth system model (ESM) simulations in the climate change research community. Large-scale socio-economic models, known as integrated assessment models (IAMs), are used to project emissions and land use change which serve as input to ESMs. ESM projections then serve as input to models of impacts on society and ecosystems. But, according to this modeling chain, those impacts do not affect the emissions and land use that drove the ESMs in the first place. Previous work has not drawn firm conclusions on whether this feedback would be large enough to warrant explicitly accounting for it. Two prominent possibilities, however, are that emissions and land use scenarios representing the high and low ends of the plausible range of future climate change are both too extreme. The high-end scenario may miss damaging impacts that would reduce economic activity, and therefore emissions, while the low-end scenario may ignore climate feedbacks that would make large-scale land-based carbon removal ineffective and therefore would hamper mitigation at the level assumed by the scenario. In this piece, we identify the opportunities and challenges that implementing such feedback loops would face. We argue that recent developments in climate impact research, human system modeling and ESM emulation make the time ripe to use IAMs in a structured model intercomparison exercise. Model intercomparison projects have benefitted the climate modeling community for decade snow, and more recently have also benefitted the impact modeling community. An IAM intercomparison focused on integrating impacts could make large strides in testing the implications of these feedbacks and assessing whether closing the loop would fundamentally change our outlook on future climate changes and their consequences.

Tebaldi, Claudia↗

A multimodel analysis of post-Glasgow climate targets and feasibility challenges

The COP26 Glasgow process resulted in many countries strengthening their 2030 emissions reduction targets and announcing net-zero pledges for 2050–2070 but it is not clear how this would impact future warming. Here, we use four diverse integrated assessment models (IAMs) to assess CO 2 emission trajectories in the near- and long-term on the basis of national policies and pledges, combined with a non-CO 2 infilling model and a simple climate model to assess the temperature implications. We also consider the feasibility of national long-term pledges towards net-zero. While near-term pledges alone lead to warming above 2 °C, the addition of long-term pledges leads to emissions trajectories compatible with a future well below 2 °C, across all four IAMs. However, while IAM heterogeneity translates to diverse decarbonization pathways towards long-term targets, all modelled pathways indicate several feasibility concerns, relating to the cost of mitigation and the rates and scales of deployed technologies and measures.

climate-change mitigation↗

New Era Towards Autonomous Additive Manufacturing: A Review of Recent Trends and Future Perspectives

Abstract The Additive Manufacturing (AM) landscape has significantly transformed in alignment with Industry 4.0 principles, primarily driven by the integration of Artificial Intelligence (AI) and Digital Twin (DT). However, current Intelligent Additive Manufacturing (IAM) systems face limitations such as fragmented AI tool usage and suboptimal human-machine interaction (HMI). This paper reviews existing IAM solutions, emphasizing control, monitoring, process autonomy, and end-to-end integration, and identifies key limitations, such as the absence of a high-level controller for global decision-making. To address these gaps, we propose a transition from IAM to Autonomous Additive Manufacturing (AAM), featuring a hierarchical framework with four integrated layers: knowledge, generative solution, operational, and cognitive. In the cognitive layer, AI agents notably enable machines to independently observe, analyze, plan, and execute operations that traditionally require human intervention. These capabilities streamline production processes and expand the possibilities for innovation, particularly in sectors like in-space manufacturing (ISM). Additionally, this paper discusses the role of AI in self-optimization and lifelong learning, positing that the future of AM will be characterized by a symbiotic relationship between human expertise and advanced autonomy, fostering a more adaptive, resilient manufacturing ecosystem.

Fan, Haolin↗

An Immunized Aircraft Maneuver Selection System

The objective of this project, as stated in the original proposal, was to develop an immunized aircraft maneuver selection (IAMS) system. The IAMS system was to be composed of computational and informational building blocks that resemble structures in natural immune systems. The ultimate goal of the project was to develop a software package that could be flight tested on aircraft models. This report describes the work performed in the first year of what was to have been a two year project. This report also describes efforts that would have been made in the final year to have completed the project, had it been continued for the final year. After introductory material is provided in Section 2, the end-of-year-one status of the effort is discussed in Section 3. The remainder of the report provides an accounting of first year efforts. Section 4 provides background information on natural immune systems while Section 5 describes a generic ar&itecture developed for use in the IAMS. Section 6 describes the application of the architecture to a system identification problem. Finally, Section 7 describes steps necessary for completing the project.

Karr, Charles L.↗

Harmonization of global land use change and management for the period 850–2100 (LUH2) for CMIP6

Human land use activities have resulted in large changes to the biogeochemical and biophysical properties of the Earth's surface, with consequences for climate and other ecosystem services. In the future, land use activities are likely to expand and/or intensify further to meet growing demands for food, fiber, and energy. As part of the World Climate Research Program Coupled Model Intercomparison Project (CMIP6), the international community has developed the next generation of advanced Earth system models (ESMs) to estimate the combined effects of human activities (e.g., land use and fossil fuel emissions) on the carbon–climate system. A new set of historical data based on the History of the Global Environment database (HYDE), and multiple alternative scenarios of the future (2015–2100) from Integrated Assessment Model (IAM) teams, is required as input for these models. With most ESM simulations for CMIP6 now completed, it is important to document the land use patterns used by those simulations. Here we present results from the Land-Use Harmonization 2 (LUH2) project, which smoothly connects updated historical reconstructions of land use with eight new future projections in the format required for ESMs. The harmonization strategy estimates the fractional land use patterns, underlying land use transitions, key agricultural management information, and resulting secondary lands annually, while minimizing the differences between the end of the historical reconstruction and IAM initial conditions and preserving changes depicted by the IAMs in the future. The new approach builds on a similar effort from CMIP5 and is now provided at higher resolution (0.25°×0.25°) over a longer time domain (850–2100, with extensions to 2300) with more detail (including multiple crop and pasture types and associated management practices) using more input datasets (including Landsat remote sensing data) and updated algorithms (wood harvest and shifting cultivation); it is assessed via a new diagnostic package. The new LUH2 products contain > 50 times the information content of the datasets used in CMIP5 and are designed to enable new and improved estimates of the combined effects of land use on the global carbon–climate system.

land use land cover change↗

Integrating risk assessment methods for carbon storage: A case study for the quest carbon capture and storage facility

This paper documents how tools developed by the National Risk Assessment Partnership (NRAP) complement the Bowtie risk assessment approach through the demonstration of a risk-based Area of Review (AoR) determination for the Quest Carbon Capture and Storage (CCS) facility near Edmonton, Alberta with the NRAP Open-Source Integrated Assessment Model (NRAP Open-IAM). The Bowtie risk assessment for the Quest CCS site was developed by Shell Canada Ltd., who operates the asset on behalf of the Athabasca Oil Sand Project — a joint venture, owned by Canadian Natural Resources Ltd, Chevron Canada and Shell Canada Ltd. The Quest Bowtie treats site risk comprehensively – considering a large set of technical and project risks (e.g., operational risks, above ground infrastructure, public perception, etc.). NRAP tools, methods, and analyses are focused on quantitative assessment of subsurface technical risks. NRAP-Open-IAM was used to evaluate potential groundwater impacts at the Quest site, i.e., a sufficient change above background groundwater quality levels to be measurable, should CO 2 and/or brine leak from the reservoir via a faulty and/or compromised wellbore. Our results show there is a low potential for groundwater impact and support a further reduction (from ~460 to 100 km 2 ) to the established AoR for the Quest site. Integrating both approaches early in the site characterization period could significantly benefit commercial-scale projects by drastically reducing the region over which leakage risks (e.g., legacy wells) need to be evaluated, i.e., the AoR. This is especially true for brownfield sites, which could contain hundreds to thousands of legacy wells. Further, basing monitoring network design on those regions where impacts are most likely to occur has the potential to facilitate more efficient deployment of monitoring technologies and improve the likelihood of detecting a leak should one occur.

58 GEOSCIENCES↗

Hierarchical transfer learning: an agile and equitable strategy for machine-learning interatomic models

Machine-learned interatomic models are growing in popularity due to their ability to afford near quantum-accurate predictions for complex phenomena with orders-of-magnitude greater computational efficiency. However, these models struggle when applied to systems of many element types due to the approximately exponential increase in number of parameters that must be determined. To mitigate this challenge, we present a new hierarchical transfer learning approach that allows the fitting problem to be decomposed into smaller independent and reusable parameter blocks that enable development of explicitly chemically extensible ML-IAM. Application of this strategy is demonstrated for C and N mixtures under conditions ranging from nominally ambient to ~10,000 K and 200 GPa for compositions from 0 to 100% N. Ultimately, this strategy makes model generation for chemically complex systems more tractable and efficient, facilitates comprehensive model validation, and makes ML-IAM development for problems of this nature more accessible to users with limited access to extreme computing infrastructure.

Lindsey, Rebecca K. [Univ. of Michigan, Ann Arbor,↗

pyDiSCaMB : enabling the use of multipolar scattering factors in Phenix

Multipolar scattering models, such as the transferable aspherical atom model, account for atomic chemical interactions and provide a more accurate representation of experimental data. However, the simpler independent atom model (IAM), which assumes non-interacting atoms, is the only model available in the most widely used macromolecular refinement programs. This is primarily because IAM offers a hard-to-beat combination of computational efficiency and modelling power at typical macromolecular resolutions. By contrast, more accurate multipolar modelling has historically been limited due to its computational cost and the absence of an interface between software capable of calculating structure factors and gradients based on multipolar models and software designed for macromolecular refinement. This work introduces pyDiSCaMB , a Python software package designed to integrate between the computational crystallography toolbox ( cctbx ) and the quantum crystallography library DiSCaMB ( Densities in Structural Chemistry and Molecular Biology ), thus enabling multipolar scattering models in Phenix 's toolkit. The implementation, features and capabilities of pyDiSCaMB are presented, the runtimes for the calculation of structure factor and target gradients with respect to atomic parameters are explored, and Fourier images of electrostatic potential, electron density and deformation maps are computed as illustrative examples. The pyDiSCaMB library will make multipolar modelling widely available to the structural biology community, potentially transforming refinement and model-building for both crystallography and cryogenic electron microscopy (cryoEM).

MATTS data bank↗

LiAISON (Life-cycle Assessment Integration into Scalable Open-source Numerical models) [SWR-24-01]

We introduce an open source prospective LCA framework, the Life-cycle Assessment Integration into Scalable Open-source Numerical models (LiAISON), to analyze the non-linear relationships between technology foreground and the future energy system background across a series of midpoint and resource use metrics The integration of LCA and IAM data is achieved using prospective environmental Impact assessment (PREMISE)7. We showcase it by assessing two Power-to-Hydrogen (PtH2) processes, namely Solid Oxide Electrolysis (SOE) and Polymer Electrolyte Membrane Electrolysis (PEME). We compare the technologies to a baseline of hydrogen production via natural gas-based Steam Methane Reforming (SMR) in a US context of multiple energy system and climate change mitigation futures. Besides providing an analysis that specifies the LCA results ranges with temporal and geospatial explicitness across the two technologies, metrics, and impact assessment methods, this research also aims to establish a base framework that can be expanded to use other IAM generated scenarios and US open-source life cycle inventory (LCI) databases. We find that the temporal environmental performance of either technology or their difference to SMR is directly influenced by the underlying background dynamics. Under baseline projections (i.e., no decarbonization goals), neither process reaches parity with the incumbent technology across several environmental metrics. Under the decarbonization scenarios, the underlying sectoral shifts result in declining impacts over time, compared to 2020 levels, except for metal depletion levels, which increase. The background shifts postulate a heavily decarbonized economy and energy system, which help technologies reach parity with SMR between 2040-2050 (RCP2.6) and 2030-2040 (RCP1.9) for global warming. Despite declines across several other metrics over time, neither PtH2 technology break even with SMR by 2100 besides for global warming. Scientific publication available here: https://pubs.acs.org/doi/full/10.1021/acs.est.2c04246

Ghosh, Tapajyoti↗

Computational Tools and Workflows for Quantitative Risk Assessment and Decision Support for Geologic Carbon Storage Sites: Progress and Insights from the U.S. DOE’s National Risk Assessment Partnership

The 2005 Intergovernmental Panel on Climate Change (IPCC) Special Report on CCS raised the profile of CO2 capture and storage (CCS) as an important technology for reducing greenhouse gas (GHG) emissions. CCS is now recognized as a key component of most climate change mitigation scenarios. Since publication of that report the international research, development, and deployment (RD&D) community has advanced key technical aspects, clarified regulatory requirements, explored value chain and infrastructure solutions, and developed incentive paradigms to enable and promote large-scale deployment of CCS. These efforts have included research to better characterize geologic storage resources, to improve injection performance and storage efficiency, to assess and manage subsurface environmental risks, and to advance monitoring technologies to assure system conformance. These efforts have helped to build confidence in the viability of geologic carbon storage (GCS), but stakeholder concerns about long-term risks and liability associated with GCS remain a hurdle to broad acceptance and large-scale deployment of CCS. Since 2010, the U.S. DOE’s National Risk Assessment Partnership (NRAP) – a research collaboration between five contributing national laboratories – has worked to establish and demonstrate methods and tools to quantify and manage the subsurface environmental risks associated with GCS, amidst uncertainty. This work supports the Office of Fossil Energy and Carbon Management Carbon Transport and Storage Program’s goal of advancing safe and secure commercial-scale GCS deployment. To address the technical challenge of simulating the physical response of the GCS site to large-scale CO2 injection, NRAP has adopted an approach that relies on coupling computationally efficient reduced-order and/or data-driven proxy models of important system components (i.e., storage reservoir, sealing caprock, leakage pathways, intermediate formations, overlying groundwater aquifers, and the atmosphere) in integrated assessment framework. That integrated model of the physical system is complemented with fit-for purpose functionality to support site characterization and risk-related decisions. The recently released NRAP Phase II toolset includes the Open-Source Integrated Assessment Model (NRAP-Open-IAM) for evaluation of trends in leakage risk and potential impact, tools to support monitoring design optimization (Designs for Risk Evaluation and Management – DREAM v3.0 and Passive Seismic Monitoring Tool - PSMT), and tools for state of stress evaluation (State-of-Stress Analysis Tool - SOSAT) and forecasting induced seismicity risk. The NRAP team has also released a pair of reports describing conceptual workflows to incorporate physics-based, quantitative risk assessment into many of the design, planning, operation, and closure decisions for GCS projects. An online catalogue highlights published studies where these tools and methods are demonstrated. In this presentation, the utility of these products to assess risks and address key stakeholder questions will be highlighted through examples, and related insights about the safety and security of geologic carbon storage in qualified storage sites will be discussed. The prospect of rapid, large-scale deployment of GCS technology to aggressively reduce anthropogenic CO2 emissions requires careful consideration of interference between multiple commercial-scale storage projects within a basin. Going forward, NRAP is expanding and adapting site-scale risk quantification tools and methods to enable assessment of risks and inform management decisions for basin-scale deployment. Increasingly, this work will leverage next-generation approaches for surrogate modelling, fast prediction, and advanced visualization enabled by machine learning and artificial intelligence to promote virtual learning, scenario evaluation, and augment risk-based decision making.

quantitative risk assessment, geologic carbon stor↗

Knowledge Graph for End-to-End Traceability of an Integrated Human-Earth System Model

Integrated human-Earth system models inform energy-water-land system dynamics and policies, yet their results are difficult to trace through input-data, model structure, scenario configurations, and solved outputs. Because this information is siloed across disconnected artifacts, process-based IAMs have historically lacked a unified, queryable representation. Such lack of traceability prevents researchers from systematically isolating the multi-sector drivers of complex outcomes (such as tracing water-scarcity results back to distant energy-system dynamics) or conducting holistic uncertainty attribution across hundreds of interacting parameters. To address this concern, our work documents the software engineering process of a knowledge graph that unifies these four layers for the Global Change Analysis Model (GCAM-USA_Reference scenario, GCAM v9.1). The graph was built as a relational property graph in DuckDB from the run’s own artifacts: the input-preparation dependency map (gcamdata chunk map), the model’s XML input files, the run configuration, and the results database (BaseX), successfully mapping the model’s declared structure. The resulting graph comprises 204,321 nodes and 1,687,814 edges across 16 node types and 15 edge types, with approximately 16.3 million time-series values stored separately to maintain structural efficiency. To ensure representation fidelity, every edge carries an epistemic-status annotation recording the warrant for the relationship (structural, provenance, dependency, or model-derived), and a machine-readable provenance ledger classifying the origin of every schema element. Evaluation against a fixed five-benchmark suite with locked baselines reports zero structural orphans, zero dangling edge endpoints, and 100% of output-producing technologies traceable to raw input files. Two interactive interfaces present the graph, including a serverless browser application built on DuckDB-Wasm. By establishing the first end-to-end provenance framework for an IAM, this work enables researchers and scientists to systematically audit complex policy scenarios, debug model structures, and trace policy-relevant outputs to their data origins in real time.

Artifical Intelligence↗

Additional measurements and a refined analysis of the millimeter- and submillimeter-wave spectrum of methanol

A total of 414 previously unobserved millimeter- and submillimeter-wave transitions of (C-12)H3OH through J = 10 and v(t) = 2 are assigned. These data and previous measured spectral transitions are combined and fitted by a modified internal axis method (IAM) treatment in which the A and E substates are treated separately and a wide variety of new rotational-torsional interaction terms are employed. The modified IAM treatment reduces the overall rms deviation of the fits to the level of experimental accuracy. The resultant spectroscopic constants allow for the accurate prediction of 569 additional transitions through J = 12 or less.

Anderson, Todd↗

Multiscale low-frequency circulation modes in the global atmosphere

In this paper, fundamental multiscale circulation modes in the global atmosphere are identified with the objective of providing better understanding of atmospheric low-frequency variabilities over a wide range of spatial and temporal scales. With the use of a combination of rotated principal component technique, singular spectrum analysis, and phase space portraits, three categories of basic multiscale modes in the atmosphere are found. The first is the interannual-mode (IAM), which is dominated by time scales longer than a year and can be attributed to heating and circulation anomalies associated with the coupled tropical ocean-atmosphere, in particular the El Nino-Southern Oscillation. The second is a set of tropical intraseasonal modes consisting of three separate multiscale patterns (ISO-1, -2, -3) related to tropical heating that can be identified with the different phases of the Madden-Julian Oscillation (MJO), including its teleconnection to the extratropics. The ISO spatial and temporal patterns suggest that the extratropical wave train in the North Pacific and North America is related to heating over the Maritime Continent and that the evolution of the MJO around the equator may require forcing from the extratropics spawning convection over the Indian Ocean. The third category represents extratropical intraseasonal oscillations arising from internal dynamics of the basic-state circulation. In the Northern Hemisphere, there are two distinct circulation modes with multiple frequencies in this category: the Pacific/North America (PNA) and the North Atlantic/Eurasia (NAE). In the Southern Hemisphere, two phase-locked modes (PSA-1 and PSA-2) are found depicting an eastward propagating wave train from eastern Australia, via the Pacific South America to the South Atlantic. The extratropical modes exhibit temporal characteristics such as phase locking and harmonic oscillations possibly associated with quadratically nonlinear dynamical systems. Additionally, the observed monthly and seasonal anomalies arise from a complex interplay of the various multiscale low-frequency modes. The relative dominance of the different modes varies widely from month to month and from year to year. On the monthly time scale, while one or two mechanisms may dominate in one year, no single mechanism seems to dominate for all years. There are indications that when the IAM, that is, ENSO heating patterns are strong, the extratropical modes may be suppressed and vice versa. For the seasonal mean, the interannual mode tends to dominate and the contribution from the PNA remains quite significant.

Lau, K.-M.↗

Innovative Flow Control Concepts for Drag Reduction

This paper highlights the technology development of two flow control concepts for aircraft drag reduction. The NASA Environmentally Responsible Aviation (ERA) project worked with Boeing to demonstrate these two concepts on a specially outfitted Boeing 757 ecoDemonstrator during the spring of 2015. The first flow control concept used Active Flow Control (AFC) to delay flow separation on a highly deflected rudder and increase the side force that it generates. This may enable a smaller vertical tail to provide the control authority needed in the event of an engine failure during takeoff and landing, while still operating in a conventional manner over the rest of the flight envelope. Thirty-one sweeping jet AFC actuators were installed and successfully flight-tested on the vertical tail of the 757 ecoDemonstrator. Pilot feedback, flow cone visualization, and analysis of the flight test data confirmed that the AFC is effective, as a smoother flight and enhanced rudder control authority were reported. The second flow control concept is the Insect Accretion Mitigation (IAM) innovation where surfaces were engineered to mitigate insect residue adhesion on a wing's leading edge. This is necessary because something as small as an insect residue on the leading edge of a laminar flow wing design can cause turbulent wedges that interrupt laminar flow, resulting in an increase in drag and fuel use. Several non-stick coatings were developed by NASA and applied to panels that were mounted on the leading edge of the wing of the 757 ecoDemonstrator. The performance of the coated surfaces was measured and validated by the reduction in the number of bug adhesions relative to uncoated control panels flown simultaneously. Both flow control concepts (i.e., sweeping jet actuators and non-stick coatings) for drag reduction were the culmination of several years of development, from wind tunnel tests to flight tests, and produced valuable data for the advancement of modern aircraft designs. The ERA systems analysis studies performed by NASA indicated that AFC-enhanced vertical tail could produce approximately 0.9% drag reduction for a large twin aisle aircraft and IAM coatings could enable approximately 1.2% drag reduction recovery for a potential total drag reduction of approximately 3.3% for a single aisle aircraft with a natural laminar flow (NLF) wing design.

Lin, John C.↗

Aqua/Aura Updated Inclination Adjust Maneuver Performance Prediction Model

This presentation will discuss the updated Inclination Adjust Maneuver (IAM) performance prediction model that was developed for Aqua and Aura following the 2017 IAM series. This updated model uses statistical regression methods to identify potential long-term trends in maneuver parameters, yielding improved predictions when re-planning past maneuvers. The presentation has been reviewed and approved by Eric Moyer, ESMO Deputy Project Manager.

adjust↗

Terra Orbit Drift and its Impacts on MODIS Geometric Performance

NASA Terra satellite has provided earth observations from its 5 onboard instruments for 25 years since its launch in December 1999. All these instruments are still mostly healthy, and observations are expected to extend 2 more years of life into late 2026. The onboard fuel is preserved by ceasing inclination adjust maneuvers (IAMs, stopped 2020) and drag make-up maneuvers (DMUs, stopped 2022). Without IAMs, the orbital plane is drifting, changing the sunlight conditions by late 2026 from nominal 10:30 AM to 8:30 AM local time at descending node (LTDN). The ceasing of DMUs combined with a constellation exit maneuver in October 2022 result in orbit altitude drifting down. Altitude will drift from a nominal mean of 715 km to 702 km by late 2026. A companion earth observing satellite, Aqua, is going through a similar orbit drift process. This presentation shows the details of the drifts, that have potentials to impact data products, especially those products from the Moderate Resolution Imaging Spectroradiometer (MODIS) instruments on Terra and Aqua satellites.

Guoqing (Gary) Lin↗

Projections of Environmental Impacts of Biofuels Across Scenarios Using Prospective LCA

This work showcases a collaboration between leading institutions focusing on integrated assessment modeling (IAM) and life cycle assessment (LCA), sponsored - among others - by the International Energy Agency's Technology Collaboration Program on Bioenergy, Task 45. It presents draft results of a prospective LCA for biofuels across world regions, using regional IAM scenario outputs, and life cycle inventories for country-specific pathways.

bioenergy↗