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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,135 records · Page 63

Flexible Soft X-Ray Image Sensors based on Metal Halide Perovskites With High Quantum Efficiency

Soft X-ray imaging is a powerful tool to explore the structure of cells, probe material with nanometer resolution, and investigate the energetic phenomena in the universe. Conventional soft X-ray image sensors are by and large Si-based charge coupled devices that suffer from low frame rates, complex fabrication processes, mechanical inflexibility, and required cooling below -60 °C. Here, a soft X-ray photodiode is reported based on low-cost metal halide perovskite with comparable performance to commercial Si-based device. Nanothrough network electrode minimized the optical loss due to the shadowing of insensitive layers, while a multidimensional perovskite heterojunction is generated to reduce the photo-generated carrier loss. Further, this strategy promoted a record quantum efficiency of 8 × 10 3 % without cooling, several orders of magnitude greater than the previously achieved. Flexible and curved soft X-ray imaging arrays are fabricated based on this high-performance device structure, demonstrating stable soft X-ray response and sharp imaging capabilities. This work highlights the low-cost and efficient perovskite photodiode as a strong candidate for the next-generation soft X-ray image sensors.

36 MATERIALS SCIENCE↗

An end-to-end trainable hybrid classical-quantum classifier

Abstract We introduce a hybrid model combining a quantum-inspired tensor network and a variational quantum circuit to perform supervised learning tasks. This architecture allows for the classical and quantum parts of the model to be trained simultaneously, providing an end-to-end training framework. We show that compared to the principal component analysis, a tensor network based on the matrix product state with low bond dimensions performs better as a feature extractor for the input data of the variational quantum circuit in the binary and ternary classification of MNIST and Fashion-MNIST datasets. The architecture is highly adaptable and the classical-quantum boundary can be adjusted according to the availability of the quantum resource by exploiting the correspondence between tensor networks and quantum circuits.

97 MATHEMATICS AND COMPUTING↗

Real-time In-situ CO 2 Monitoring (RICO2M) Network for Sensitive Subsurface Areas in CCUS

Intelligent Optical Systems (IOS) has developed the Real-Time In-Situ CO 2 Monitoring (RICO2M) system, a fiber optic-based monitoring system capable of the highly sensitive detection of increasing levels of carbon dioxide (CO 2 ) in groundwater. In collaboration with the Bureau of Economic Geology at the University of Texas at Austin, IOS performed multiple field deployments and validation studies of an in-situ real-time monitoring network. We have developed and demonstrated a multi-channel instrument capable of covering up to eight water wells, with a fabrication cost of ~$5,000, which compares very favorably with existing fiber optic monitoring instrumentation for downhole monitoring. Numerous field studies demonstrated the ability of the RICO2M system to detect small leaks of CO 2 reaching aquifers, and the capacity of the sensor probe to operate for at least one year before replacement. The final system design was a sensitive CO 2 leak detector; further development will be necessary to accurately quantify and monitor CO 2 concentrations in real time.

54 ENVIRONMENTAL SCIENCES↗

Internet Voice Distribution System (IVoDS) Utilization in Remote Payload Operations

Due to limited crew availability to support science and the large number of experiments to be operated simultaneously, telescience is key to a successful International Space Station (ISS) science program. Crew, operations personnel at NASA centers, and researchers at universities and companies around the world must work closely together to perform scientific experiments on-board ISS. NASA has initiated use of Voice over Internet Protocol (VoIP) to supplement the existing HVoDS mission voice communications system used by researchers. The Internet Voice Distribution System (IVoDS) connects researchers to mission support "loops" or conferences via Internet Protocol networks such as the high-speed Internet 2. Researchers use IVoDS software on personal computers to talk with operations personnel at NASA centers. IVoDS also has the capability, if authorized, to allow researchers to communicate with the ISS crew during experiment operations. NODS was developed by Marshall Space Flight Center with contractors A2 Technology, Inc. FVC, Lockheed- Martin, and VoIP Group. IVoDS is currently undergoing field-testing with full deployment for up to 50 simultaneous users expected in 2002. Research is currently being performed to take full advantage of the digital world - the Personal Computer and Internet Protocol networks - to qualitatively enhance communications among ISS operations personnel. In addition to the current voice capability, video and data-sharing capabilities are being investigated. Major obstacles being addressed include network bandwidth capacity and strict security requirements. Techniques being investigated to reduce and overcome these obstacles include emerging audio-video protocols and network technology including multicast and quality-of-service.

Best, Susan↗

Negative Charge Confined Amine Carriers within the Nanowire Network for Stable and Efficient Membrane Carbon Capture

Membrane-based carbon dioxide (CO 2 ) capture has attracted great research interest owing to its potential for higher separation efficiency and lower energy consumption. However, it is still a challenging task to capture CO 2 with membrane from flue gas, especially under moderate-temperature and high-humidity conditions. Here, a stable CO 2 -selective membrane that can operate at temperatures up to 90 °C and under high humidity is reported. The positively charged amine carriers for CO 2 are confined within the negatively charged polymer modified carbon nanotube (CNT) network. In this structure, interconnected CNTs act as the framework for the selective layer and provide numerous nanochannels for gas transport. The negatively charged polymer ensures the carrier stability and further regulates the size of nanochannels in the CNT network. By virtue of carrier-facilitated transport, high CO 2 permeance (up to 3300 gas permeation units) and high CO 2 /N 2 selectivity (400) are achieved under simulated flue gas conditions. Moreover, theoretical calculations verify that the stable separation performance is due to the strong electrostatic interaction between the amine carriers and polymer matrix. The high performance and good stability indicate the great potential of this novel membrane structure for practical application in CO 2 capture.

36 MATERIALS SCIENCE↗

Robust Predictive Design of Field Measurements for Evapotranspiration Barriers Using Universal Multiple linear Regression

Surface barriers are normally installed to reduce downward water movement into contaminated zones. Specifically, evapotranspiration (ET) barriers are used to store water and release it, via ET, before it can percolate into an underlying waste zone. To assess the effectiveness of a surface barrier, we used an existing data set, model-simulated data, and a dimensionality reduction approach called universal multiple linear regression (uMLR) to optimize the required number of sensors in a 2-m thick surface barrier. To understand the usefulness of implementing predictive uMLR to accommodate multiple monitoring objectives, we compare several network designs, selected based on down-sampling of existing data, with a recommended sensor design based on model simulations performed without consideration of existing data. We further added consideration of “fuzzy” design, which allows more practical guidelines for field implementation of uMLR. We discovered that uMLR, combined with robust decision-making, provides a simple, flexible, and high-quality network design for monitoring the total water stored in a surface barrier across multiple uncertain conditions.

58 GEOSCIENCES↗

Determination of Earth orientation using the Global Positioning System

Modern spacecraft tracking and navigation require highly accurate Earth-orientation parameters. For near-real-time applications, errors in these quantities and their extrapolated values are a significant error source. A globally distributed network of high-precision receivers observing the full Global Positioning System (GPS) configuration of 18 or more satellites may be an efficient and economical method for the rapid determination of short-term variations in Earth orientation. A covariance analysis using the JPL Orbit Analysis and Simulation Software (OASIS) was performed to evaluate the errors associated with GPS measurements of Earth orientation. These GPS measurements appear to be highly competitive with those from other techniques and can potentially yield frequent and reliable centimeter-level Earth-orientation information while simultaneously allowing the oversubscribed Deep Space Network (DSN) antennas to be used more for direct project support.

Freedman, A. P.↗

End-to-end optimization for battery materials and molecules by combining graph neural networks and reinforcement learning

The National Renewable Energy Laboratory (NREL), together with the Colorado School of Mines (CSM) and Colorado State University (CSU), has developed a machine learning-enhanced approach to design new battery materials. Currently, such materials are designed in part via numerous expensive high-fidelity computational simulations that predict the performance of a given composition. Even with computational screening tools, the vast landscape of possible molecular or crystal structures exceeds current and future computational capacity. Improving the efficiency by which new materials can be optimized will therefore disrupt the cost, risk, and time required to bring new energy solutions to the marketplace. Predicting the properties of an organic molecule or periodic crystalline material given its structure has grown increasingly common. These approaches leverage large-scale computational and experimental databases and ML approaches such as graph neural networks. The inverse design problem of finding a material that possesses desired properties is substantially more challenging, since enumerating all valid material structures is not feasible. In this project, we leveraged recent success in reinforcement learning to efficiently navigate this high-dimensional search space. Just as algorithms can find the optimal chess moves from nearly limitless options, we train an approach to evolve a simple starting structure into a complex structure that possess the desired properties. Our solution has been demonstrated by applying it to two related design application tasks for short- and long-term energy storage, respectively: (1) the design of solid-state ion conductors and (2) the design of organic redox-active materials. The project has resulted an open-source software library for material design, documented examples of applying the library to both organic and inorganic material optimization, and peer-reviewed publications detailing the data, computational models, and resulting candidate materials.

25 ENERGY STORAGE↗

Long-term evaluation of air sensor technology under ambient conditions in Denver, Colorado

Air pollution sensors are quickly proliferating for use in a wide variety of applications, with a low price point that supports use in high-density networks, citizen science, and individual consumer use. This emerging technology motivates the assessment under real-world conditions, including varying pollution levels and environmental conditions. A seven-month, systematic field evaluation of low-cost air pollution sensors was performed in Denver, Colorado, over 2015–2016; the location was chosen to evaluate the sensors in a high-altitude, cool, and dry climate. A suite of particulate matter (PM), ozone (O 3 ), and nitrogen dioxide (NO 2 ) sensors were deployed in triplicate and were collocated with federal equivalent method (FEM) monitors at an urban regulatory site. Sensors were evaluated for their data completeness, correlation with reference monitors, and ability to reproduce trends in pollution data, such as daily concentration values and wind-direction patterns. Most sensors showed high data completeness when dataloggers were functioning properly. The sensors displayed a range of correlations with reference instruments, from poor to very high (e.g., hourly-average PM Pearson correlations with reference measurements varied from 0.01 to 0.86). Some sensors showed a change in response to laboratory audits/testing from before the sampling campaign to afterwards, such as Aeroqual, where the O 3 response slope changed from about 1.2 to 0.6. Some PM sensors measured wind-direction and time-of-day trends similar to those measured by reference monitors, while others did not. This study showed different results for sensor performance than previous studies performed by the U.S. EPA and others, which could be due to different geographic location, meteorology, and aerosol properties. These results imply that continued field testing is necessary to understand emerging air sensing technology.

54 ENVIRONMENTAL SCIENCES↗

Evolving Requirements for Magnetic Tape Data Storage Systems

Magnetic tape data storage systems have evolved in an environment where the major applications have been back-up/restore, disaster recovery, and long term archive. Coincident with the rapidly improving price-performance of disk storage systems, the prime requirements for tape storage systems have remained: (1) low cost per MB, (2) a data rate balanced to the remaining system components. Little emphasis was given to configuring the technology components to optimize retrieval of the stored data. Emerging new applications such as network attached high speed memory (HSM), and digital libraries, place additional emphasis and requirements on the retrieval of the stored data. It is therefore desirable to consider the system to be defined both by STorage And Retrieval System (STARS) requirements. It is possible to provide comparative performance analysis of different STARS by incorporating parameters related to (1) device characteristics, and (2) application characteristics in combination with queuing theory analysis. Results of these analyses are presented here in the form of response time as a function of system configuration for two different types of devices and for a variety of applications.

Gniewek, John J.↗

Active and Transfer Learning of High-Dimensional Neural Network Potentials for Transition Metals

Classical molecular dynamics (MD) simulations represent a very popular and powerful tool for materials modeling and design. The predictive power of MD hinges on the ability of the interatomic potential to capture the underlying physics and chemistry. There have been decades of seminal work on developing interatomic potentials, albeit with a focus predominantly on capturing the properties of bulk materials. Such physics-based models, while extensively deployed for predicting the dynamics and properties of nanoscale systems over the past two decades, tend to perform poorly in predicting nanoscale potential energy surfaces (PESs) when compared to high-fidelity first-principles calculations. These limitations stem from the lack of flexibility in such models, which rely on a predefined functional form. Machine learning (ML) models and approaches have emerged as a viable alternative to capture the diverse size-dependent cluster geometries, nanoscale dynamics, and the complex nanoscale PESs, without sacrificing the bulk properties. Here, in this study, we introduce an ML workflow that combines transfer and active learning strategies to develop high-dimensional neural networks (NNs) for capturing the cluster and bulk properties for several different transition metals with applications in catalysis, microelectronics, and energy storage, to name a few. Our NN first learns the bulk PES from the high-quality physics-based models in literature and subsequently augments this learning via retraining with a higher-fidelity first-principles training data set to concurrently capture both the nanoscale and bulk PES. Our workflow departs from status-quo in its ability to learn from a sparsely sampled data set that nonetheless covers a diverse range of cluster configurations from near-equilibrium to highly nonequilibrium as well as learning strategies that iteratively improve the fingerprinting depending on model fidelity. All the developed models are rigorously tested against an extensive first-principles data set of energies and forces of cluster configurations as well as several properties of bulk configurations for 10 different transition metals. Our approach is material agnostic and provides a methodology to transfer and build upon the learnings from decades of seminal work in molecular simulations on to a new generation of ML-trained potentials to accelerate materials discovery and design.

36 MATERIALS SCIENCE↗

Sensor Network Demonstration for In Situ Decommissioning - 13332

Florida International University's (FIU's) Applied Research Center is currently supporting the Department of Energy's (DOE) Environmental Management Office of D and D and Facility Engineering program. FIU is supporting DOE's initiative to improve safety, reduce technical risks, and limit uncertainty within D and D operations by identifying technologies suitable to meet specific facility D and D requirements, assessing the readiness of those technologies for field deployment, and conducting feasibility studies and large scale demonstrations of promising technologies. During FY11, FIU collaborated with Savannah River National Laboratory in the development of an experimental test site for the demonstration of multiple sensor systems for potential use in the in situ decommissioning process. In situ decommissioning is a process in which the above ground portion of a facility is dismantled and removed, and the underground portion is filled with a cementious material such as grout. In such a scenario, the question remains on how to effectively monitor the structural health of the grout (cracking, flexing, and sinking), as well as track possible migration of contaminants within and out of the grouted monolith. The right types of sensors can aid personnel in better understanding the conditions within the entombed structure. Without sensors embedded in and around the monolith, it will be very difficult to estimate structural integrity and contaminant transport. Yet, to fully utilize the appropriate sensors and the provided data, their performance and reliability must be evaluated outside a laboratory setting. To this end, a large scale experimental setup and demonstration was conducted at FIU. In order to evaluate a large suite of sensor systems, FIU personnel designed and purchased a pre-cast concrete open-top cube, which served as a mock-up of an in situ DOE decommissioned facility. The inside of the cube measures 10 ft x 10 ft x 8 ft. In order to ensure that the individual sensors would be immobilized during the grout pouring activities, a set of nine sensor racks were designed. The 270 sensors provided by Idaho National Laboratory (INL), Mississippi State University (MSU), University of Houston (UH), and University of South Carolina (USC) were secured to these racks based on predetermined locations. Once sensor racks were installed inside the test cube, connected and debugged, approximately 32 cubic yards of special grout material was used to entomb the sensors. MSU provided and demonstrated four types of fiber loop ring-down (FLR) sensors for detection of water, temperature, cracks, and movement of fluids. INL provided and demonstrated time differenced 3D electrical resistivity tomography (ERT), advanced tensiometers for moisture content, and thermocouples for temperature measurements. University of Houston provided smart aggregate (SA) sensors, which detect crack severity and water presence. An additional UH sensor system demonstrated was a Fiber Bragg Grating (FBG) fiber optic system measuring strain, presence of water, and temperature. USC provided a system which measured acoustic emissions during cracking, as well as temperature and pH sensors. All systems were connected to a Sensor Remote Access System (SRAS) data networking and collection system designed, developed and provided by FIU. The purpose of SRAS was to collect and allow download of the raw sensor data from all the sensor system, as well as allow upload of the processed data and any analysis reports and graphs. All this information was made available to the research teams via the Deactivation and Decommissioning Knowledge Management and Information Tool (D and D KM-IT). As a current research effort, FIU is performing an energy analysis, and transferring several sensor systems to a Photovoltaic (PV) System to continuously monitor energy consumption parameters and overall power demands. Also, One final component of this research is focusing on developing an integrated data network to capture, log and analyze sensor system data in near real time from a single interface. FIU personnel and DOE Fellows monitored the progress and condition of the sensors for a period of six months. During this time, the sensors recorded data pertaining to strain, compression, temperature, crack detection, moisture presence, fluid mobility, shock resistance, monolith movement, and electrical resistivity. In addition, FIU regularly observed the curing process of the grout and documented the cube condition via the nine racks of sensors. The sensors held up throughout the curing process, withstood the natural elements for six months, and monitored the integrity of the grout. The large scale experiment and demonstration conducted at FIU was the first of its kind to demonstrate the feasibility of state of the art sensors for in situ decommissioning applications. These efforts successfully measured the durability, performance, and precision of the sensors in question as well as monitored and recorded the curing process of the selected grout material under natural environmental conditions. The current energy analysis work is resulting in data on the constraints placed by some of the sensor systems on a power network that requires high reliability and low losses. In addition, a sensor system demonstration has determined that it is feasible to develop an integrated data network where data can be accessed in near real-time from all systems, thereby allowing for larger-scale integrated system testing to be performed. Information collected during the execution of this research project will aid decision makers in the identification of sensors to be used in nuclear facilities selected for in situ decommissioning. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Understanding the Mechanistic Behavior of Highly Charged Cellulose Nanofibers in Aqueous Systems

Mechanistic behavior and flow properties of cellulose nanofibers (CNFs) in aqueous systems can be described by the crowding factor and the concept of contact points, which are functions of the aspect ratio and concentration of CNF in the suspension. In the study reported herein, CNFs with a range of aspect ratio and surface charge density (380–1360 μmol/g) were used to demonstrate this methodology. It was shown that the critical networking point of the CNF suspension, determined by rheological measurements, was consistent with the gel crowding factor, which was 16. Correlated to the crowding factor, both viscosity and modulus of the systems were found to decrease by increasing the charge density of CNF, which also affected the flocculation behavior. Interestingly, an anomalous rheological behavior was observed near the overlap concentration (0.05 wt %) of CNF, at which the crowding factor was below the gel crowding factor, and the storage modulus (G') decreased dramatically at a given frequency threshold. This behavior is discussed in relation to the breakup of the entangled flocs and network in the suspension. The analysis of the mechanistic behavior of CNF aqueous suspensions by the crowding factor provides useful insight for fabricating high-performance nanocellulose-based materials.

36 MATERIALS SCIENCE↗

Comparison of multifidelity machine learning models for potential energy surfaces

Multifidelity modeling is a technique for fusing the information from two or more datasets into one model. It is particularly advantageous when one dataset contains few accurate results and the other contains many less accurate results. Within the context of modeling potential energy surfaces, the low-fidelity dataset can be made up of a large number of inexpensive energy computations that provide adequate coverage of the N-dimensional space spanned by the molecular internal coordinates. The high-fidelity dataset can provide fewer but more accurate electronic energies for the molecule in question. Here, we compare the performance of several neural network-based approaches to multifidelity modeling. We show that the four methods (dual, Δ-learning, weight transfer, and Meng–Karniadakis neural networks) outperform a traditional implementation of a neural network, given the same amount of training data. We also show that the Δ-learning approach is the most practical and tends to provide the most accurate model.

Chemistry↗

XploreNAS : Explore Adversarially Robust and Hardware-efficient Neural Architectures for Non-ideal Xbars

Compute In-Memory platforms such as memristive crossbars are gaining focus as they facilitate acceleration of Deep Neural Networks (DNNs) with high area and compute efficiencies. However, the intrinsic non-idealities associated with the analog nature of computing in crossbars limits the performance of the deployed DNNs. Furthermore, DNNs are shown to be vulnerable to adversarial attacks leading to severe security threats in their large-scale deployment. Thus, finding adversarially robust DNN architectures for non-ideal crossbars is critical to the safe and secure deployment of DNNs on the edge. This work proposes a two-phase algorithm-hardware co-optimization approach called XploreNAS that searches for hardware efficient and adversarially robust neural architectures for non-ideal crossbar platforms. We use the one-shot Neural Architecture Search approach to train a large Supernet with crossbar-awareness and sample adversarially robust Subnets therefrom, maintaining competitive hardware efficiency. Our experiments on crossbars with benchmark datasets (SVHN, CIFAR10, CIFAR100) show up to ~8–16% improvement in the adversarial robustness of the searched Subnets against a baseline ResNet-18 model subjected to crossbar-aware adversarial training. We benchmark our robust Subnets for Energy-Delay-Area-Products (EDAPs) using the Neurosim tool and find that with additional hardware efficiency–driven optimizations, the Subnets attain ~1.5–1.6× lower EDAPs than ResNet-18 baseline.

97 MATHEMATICS AND COMPUTING↗

HPC Campaign Management: Remote data access with user-defined error bound using ADIOS and ZFP

Remote access to large-scale scientific datasets, like those generated by combustion simulations or other high-performance computing (HPC) applications, presents a significant challenge. Downloading entire datasets is often impractical due to their size and the bandwidth limitations of typical networks. To address this challenge, we propose a novel approach that enables efficient remote access to large datasets distributed across multiple facilities. Our method enables technologies to download only the data values of a select variable, in a select region of interest, to a user-defined accuracy. For this purpose, we extended the ADIOS IO library to provide read functions with user-defined accuracy, a remote data server that understands multidimensional selections of specific variables, steps and accuracy from an ADIOS dataset, and which uses lossy compression on the remote site to reduce the data to be transferred back to the client. In addition, our extension of the ADIOS library collects metadata from multiple datasets in small files called Campaign Archives, which can be shared among project participants on any HPC, cloud or laptop, and which can easily facilitate the discovery of content and pointers to the data location as well as remote access to the data by local tools as if data was local. This feature called Campaign Management, enables a group of scientists to manage related datasets stored in multiple files, across multiple facilities as if it was in a single file/database. We demonstrate the effectiveness of our approach using a 1.5 TB dataset from the S3D combustion simulation on Frontier at the Oak Ridge Leadership Facility. Even a single variable from this dataset, at 64 GB, is too large to be processed on a standard laptop. We show two different reading patterns for 2D plots and 3D visualization, with careful settings that a scientist studying combustion data would do and show that running the same Python scripts on Frontier directly takes comparable time than running them on the local laptop with remote access to the data on Frontier.

Podhorszki, Norbert [ORNL] (ORCID:000000019647542X↗

Non-negative Tensor Factorization for Robust Exploratory Big-Data Analytics

Currently, large multidimensional datasets are being accumulated in almost every field. Data are: (1) collected by distributed sensor networks in real-time all over the globe, (2) produced by large-scale experimental measurements or engineering activities, (3) generated by high-performance simulations, and (4) gathered by electronic communications and socialnetwork activities, etc. Simultaneous analysis of these ultra-large heterogeneous multidimensional datasets is often critical for scientific discoveries, decision-making, emergency response, and national and global security. The importance of such analyses mandates the development of the next-generation of robust machine learning (ML) methods and tools for bigdata exploratory analysis.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Spatial–Temporal Patterns of Historical, Near-Term, and Projected Drought in the Conterminous United States

Major droughts in the United States have heavily impacted the hydrologic system, negatively effecting energy and food production. Improved understanding of historical drought is critical for accurate forecasts. Data from global climate models (GCMs), commonly used to assess drought, cannot effectively evaluate local patterns because of their low spatial scale. This research leverages downscaled (~4 km grid spacing) temperature and precipitation estimates from nine GCMs’ data under the business-as-usual scenario (Representative Concentration Pathway 8.5) to examine drought patterns. Drought severity is estimated using the Palmer Drought Severity Index (PDSI) with the Thornthwaite evapotranspiration method. The specific objectives were (1) To reproduce historical (1966–2005) drought and calculate near-term to future (2011–2050) drought patterns over the conterminous USA. (2) To uncover the local variability of spatial drought patterns in California between 2012 and 2018 using a network-based approach. Our estimates of land proportions affected by drought agree with the known historical drought events of the mid-1960s, late 1970s to early 1980s, early 2000s, and between 2012 and 2015. Network analysis showed heterogeneity in spatial drought patterns in California, indicating local variability of drought occurrence. The high spatial scale at which the analysis was performed allowed us to uncover significant local differences in drought patterns. This is critical for highlighting possible weak systems that could inform adaptation strategies such as in the energy and agricultural sectors.

54 ENVIRONMENTAL SCIENCES↗