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At least 379 records · Page 21

Revealing core-valence interactions in solution with femtosecond X-ray pump X-ray probe spectroscopy

Abstract Femtosecond pump-probe spectroscopy using ultrafast optical and infrared pulses has become an essential tool to discover and understand complex electronic and structural dynamics in solvated molecular, biological, and material systems. Here we report the experimental realization of an ultrafast two-color X-ray pump X-ray probe transient absorption experiment performed in solution. A 10 fs X-ray pump pulse creates a localized excitation by removing a 1 s electron from an Fe atom in solvated ferro- and ferricyanide complexes. Following the ensuing Auger–Meitner cascade, the second X-ray pulse probes the Fe 1 s → 3 p transitions in resultant novel core-excited electronic states. Careful comparison of the experimental spectra with theory, extracts +2 eV shifts in transition energies per valence hole, providing insight into correlated interactions of valence 3 d with 3 p and deeper-lying electrons. Such information is essential for accurate modeling and predictive synthesis of transition metal complexes relevant for applications ranging from catalysis to information storage technology. This study demonstrates the experimental realization of the scientific opportunities possible with the continued development of multicolor multi-pulse X-ray spectroscopy to study electronic correlations in complex condensed phase systems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Designing Hydropower Flows to Balance Energy and Environmental Needs (HydroWIRES Topic A Final Project Report)

Hydropower is expected to play a new role in the US electricity grid as more variable renewable energy sources like wind and solar come online. Wind and solar generation increase fluctuations in electrical supply increasing the value of flexible generation sources that can quickly ramp generation up and down. The flexible generation hydropower can provide as well as the ancillary services (e.g., frequency and voltage regulation and reserves, black start capability) it provides for balancing and stabilizing the power grid are predicted to be of increased value in these future grid scenarios. Yet, the flexibility of hydropower may come with environmental costs due to up- and down-ramping of hydropower plants (i.e., quickly increasing or decreasing generation flows, respectively) which may strand fish, dewater or scour fish nests, alter habitat, or create unsafe recreational conditions that may be unacceptable to participants in the hydropower regulatory process. These types of environmental impacts are often mitigated through environmental flow requirements that specify minimum or maximum flow releases, or ramp-rates changes allowed at a hydropower facility. While it is not currently known to what degree electrical grid reliability could be affected by environmental flow requirements, gaining a better understanding of these interactions before the grid becomes more deeply decarbonized can help define what policy, regulation, or infrastructure may be needed to support the clean energy transition. As the future grid will rely on hydropower to provide both flexibility and robust environmental protections, the analyses and tools described in this report are centered on making mechanistic linkages between energy and the environment in hydropower systems. This understanding of energy-environment linkages can provide the foundational understanding needed to quantitatively assess the trade-offs between the increased generation flexibility that hydropower will be expected to provide and the environmental impacts of this flexibility. This report seeks to provide an objective foundation for building future science and tools that can be used by a broad spectrum of the hydropower community that is involved in licensing or environmental regulatory proceedings tasked with balancing energy and environmental objectives through flow management.

13 HYDRO ENERGY↗

A National Infrastructure for Artificial Intelligence on the Grid (NI4AI) (Final Scientific/Technical Report)

Electric utilities have traditionally taken a very pragmatic yet myopic approach with grid sensors and the resulting collected data. Sensors are purchased and deployed to solve a specific, known problem that has risen to sufficient awareness as to justify the effort of deploying sensors and the needed capital investment. This sensor data flows into proprietary software packages with limited functionality intended only to address the initial problem. This approach aligns with the financial incentives of the utility to deploy capital into fixed hardware assets for which the corporations earn a rate of return. This mentality stands in stark contrast to the big data revolution that started nearly 25 years ago with the rise of Google. In this worldview, data is a fundamental business asset; successful organizations collect, store, explore, merge, and exploit as much data as possible to not only solve problems well understood today but also to tackle new problems that will inevitably rise tomorrow. The ARPA-E Open Innovation 2018 project entitled A National Infrastructure for Artificial Intelligence on the Grid or NI4AI for short was designed to demonstrate this alternative paradigm for using data. To do this, the project was composed of three key thrust areas. The first major component deployed a variety of high-frequency grid sensors and captured terabytes of both wide-scale and localized grid measurements, generating high-value datasets for grid research and algorithm development. The second aspect made available PingThings’ PredictiveGridTM, a horizontally scalable, cloud-based data management and AI platform built for time series data to explore and exploit the collected data. Finally, the project fostered a diverse and open research community composed of experts from numerous fields through focused educational content, code sharing, and data science competitions. Shifting away from “single use” sensors and closed data silos within electric utilities is a major benefit to the public at large. This legacy approach to data is incredibly (1) capital intensive (new sensors must be deployed for each new problem and problems tend to arise continuously) and (2) painfully slow (new problems must be identified first and then new sensors must be deployed to collect data to begin to address the issue). The transition to a carbon neutral grid requires a massive transformation of the existing grid infrastructure and will continue to challenge the legacy grid in unforeseen ways. The only way to make the energy transition cost effective is for utilities to abandon this dated data paradigm and adopt more contemporary approaches. NI4AI has shown that it is technically possible and economically feasible to ingest, explore, and exploit grid data collected from even very high frequency sensing, such as continuous point on wave sensors collecting measurements 10,000 times a second. In fact, the PredictiveGrid platform used is commercially available and deployed at several utilities in the United States. Project accomplishments were numerous and included (1) making available a state of the art time series platform to the community, (2) collecting over 520 streams of time series data from grid sensors totaling over 1 trillion grid measurements, and (3) developing and nurturing a community within the industry focused on the use of data to create value for utilities and, ultimately, end consumers.

97 MATHEMATICS AND COMPUTING↗

SCRES Energy Quest Workshop (Technical Report)

Energy Quest: Sitka’s Path to 2050 is a game based public engagement tool developed as part of the Sitka Community Renewable Energy Strategy and the U.S. Department of Energy’s Energy Transitions Initiative Partnership Project Cohort 3. Designed for Sitka’s isolated island microgrid, which is powered primarily by hydropower and depends on imported diesel for backup, the game translated complex long term energy planning questions into an interactive format. In facilitated workshops, residents built energy roadmaps to 2050, explored tradeoffs, and expressed priorities around four themes: affordability, reliability, self sufficiency, and innovation. Across sessions, participants showed strong support for increasing local self sufficiency and resilience, even when this required balancing near term affordability with long term investments. They emphasized reducing dependence on imported diesel, making better use of existing hydropower, and considering new renewable generation such as solar, wind, and additional hydropower. Survey and game responses also highlighted interest in using surplus hydropower to support new industries, expanding electrification of heating and transportation, and exploring emerging technologies and green fuels. The report organizes these findings into four scenario themes to guide Sitka’s 2050 energy planning. Affordability focuses on managing rate impacts, efficiency, and conservation. Reliability addresses diversified generation, backup power, and energy security. Self sufficiency emphasizes distributed generation and reduced reliance on imported fuels. Innovation explores new technologies, marine based energy solutions, and low carbon fuels. By grounding future planning in these community derived themes, Energy Quest shows how a game based approach can make technical energy planning more accessible and inclusive for remote communities. For questions about the game board and piece production email Dr. Sarah Troise (sarah.troise@pnnl.gov)

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Techno‐economic, environmental, and social measurement of clean energy technology supply chains

Abstract In addition to the criteria of reliability and cost, clean energy technologies, such as wind, solar, and batteries, need to strive to a higher standard of environmental and societal benefit along their entire supply chain. This means additional performance metrics for these technologies should be considered, such as embodied energy, embodied carbon, recycled content and recyclability, environmental impact of material sourcing, impact on land and ecosystems, materials recovery at end of life, and production through quality nonexploitive jobs with community benefit. Many commercial and emerging energy technologies have not yet been explicitly evaluated based on these environmental and social performance metrics, which presents multiple opportunities for researchers and analysts. In this paper, we review the importance and current limitations of techno‐economic and life‐cycle assessment models for research design and manufacturing decisions. We explore emerging manufacturing modeling options that could improve environmental and social performance and how they could be used to help guide research. Even with the deployment of low‐carbon energy‐generation technologies, the future of a successful clean energy transition requires collaboration between researchers, advanced manufacturers, independent standards and tracking organizations, local communities, and national governments, to ensure the financial, environmental, and social sustainability of the entire supply and manufacturing process of energy technologies.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Engineering Structural Transitions in a Multilevel Molecular Switch via Intermolecular Coupling

Controlling molecular conformations with atomic precision is essential for advancing molecular functional electronics, as well as our understanding of molecular dynamics. While switching between bistable molecular conformers is common in nature, creating systems with multiple, addressable states remains synthetically challenging. Here, we demonstrate a bottom-up strategy in which intermolecular interactions give rise to multilevel functionality within a simple two-molecule assembly. Using low-temperature scanning tunneling microscopy, we show that a pyrrolidine dimer on Cu(100) exhibits six distinct adsorption conformations, exceeding the four expected from two independent bistable units. This unusual complexity arises from the interplay between intermolecular van der Waals attraction and steric repulsion, which reshapes the potential energy landscape and changes a single high-energy transition into a sequential two-step pathway. Each step is driven by low-energy inelastic electron excitations, achieving a switching efficiency an order of magnitude higher than that of the monomer. Here, by tuning the bias voltage and tip–molecule distance, we achieve deterministic control over multiple stable states, establishing a general design principle for on-demand engineering of collective molecular behavior and energy-efficient multilevel molecular devices.

Molecular interactions↗

Representing Socio‐Economic Uncertainty in Human System Models

Abstract Socio‐economic development pathways and their implications for the environment are highly uncertain, and energy transitions will involve complex interactions among sectors. Here, traditional Monte Carlo analysis is paired with scenario discovery techniques to provide a richer portrait of these complexities. Modeled uncertain input variables include costs of advanced energy technologies, energy efficiency trends, fossil fuel resource availability, elasticities of substitution for labor, capital, and energy across economic sectors, population growth, and labor and capital productivity. The sampled values are simulated through a multi‐sector, multi‐region, recursively dynamic model of the world economy to explore a range of possible future outcomes. We find that many patterns of energy and technology development are possible for various long‐term environmental pathways and that sectoral output for most sectors is little affected through 2050 by the long‐term temperature target, but with tight constraints on emissions, emission intensities must fall much more rapidly. Scenario discovery techniques are applied to the large uncertainty ensembles to explore if there are prevailing storylines behind outcomes of interest. An illustrative investigation focused on different levels of economic growth shows many combinations of pathways and no single storyline emerging for a given economic outcome. This method can be extended to other outcomes of interest, exploring the nature of scenarios with both tail and median outcomes. Sampling from a Monte Carlo generated ensemble provides a rich set of scenarios to investigate, and potentially aids in avoiding heuristic biases in less structured scenario approaches.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Current status and grand challenges for small wind turbine technology

While modern wind turbines have become by far the largest rotating machines on Earth with further upscaling planned for the future, a renewed interest in small wind turbines (SWTs) is fostering energy transition and smart grid development. Small machines have traditionally not received the same level of aerodynamic refinement as their larger counterparts, resulting in lower efficiency, lower capacity factors, and therefore a higher cost of energy. In an effort to reduce this gap, research programs are developing worldwide. With this background, the scope of the present study is 2-fold. In the first part of this paper, an overview of the current status of the technology is presented in terms of technical maturity, diffusion, and cost. The second part of the study proposes five grand challenges that are thought to be key to fostering the development of small wind turbine technology in the near future, i.e. (1) improving energy conversion of modern SWTs through better design and control, especially in the case of turbulent wind; (2) better predicting long-term turbine performance with limited resource measurements and proving reliability; (3) improving the economic viability of small wind energy; (4) facilitating the contribution of SWTs to the energy demand and electrical system integration; (5) fostering engagement, social acceptance, and deployment for global distributed wind markets. To tackle these challenges, a series of unknowns and gaps are first identified and discussed. Based on them, improvement areas are suggested, for which 10 key enabling actions are finally proposed.

17 WIND ENERGY↗

Grand Challenges for Small Wind: Results of the European Academy Study

While modern wind turbines have become by far the largest rotating machines on Earth with further upscaling planned for the future, a renewed interest in small wind turbines (SWTs) is fostering energy transition and smart grid development. Small machines have traditionally not received the same level of aerodynamic refinement as their larger counterparts, resulting in lower efficiency, lower capacity factors, and therefore a higher cost of energy. In an effort to reduce this gap, research programs are developing worldwide. With this background, the scope of the present study is 2-fold. In the first part of this paper, an overview of the current status of the technology is presented in terms of technical maturity, diffusion, and cost. The second part of the study proposes five grand challenges that are thought to be key to fostering the development of small wind turbine technology in the near future, i.e. (1) improving energy conversion of modern SWTs through better design and control, especially in the case of turbulent wind; (2) better predicting long-term turbine performance with limited resource measurements and proving reliability; (3) improving the economic viability of small wind energy; (4) facilitating the contribution of SWTs to the energy demand and electrical system integration; (5) fostering engagement, social acceptance, and deployment for global distributed wind markets. To tackle these challenges, a series of unknowns and gaps are first identified and discussed. Based on them, improvement areas are suggested, for which 10 key enabling actions are finally proposed.

ENGINEERING,WIND ENERGY↗

Q-Fibre Quarterly Performance Progress Report

The project titled Quantitative Strain Monitoring for Well and Seal Integrity through Wellbore Fiber Optic Cable s, or Q-Fibre in short, is a multi-national collaborative project under the Clean Energy Transitional Partnership (CETP) program. The lead organization of the project is the Norwegian Geotechnical Institute (NGI), and the LLNL team joins as a beneficiary member. The LLNL team receives the funding from the U.S. Department of Energy with the amount of $\$$1 million across three years, and the budget is primarily allocated to Work Package 3 (WP3) of the project, which focuses on Numerical Modeling of Fiber Optic Cable Data . Figure 1 presents all work packages involved in the project and corresponding lead organization for each work package. The LLNL team leads WP3.

42 ENGINEERING↗

Distributed PV Hosting Capacity Evaluation Considering Equitable PV Accommodation

Distributed photovoltaic (DPV) hosting capacity is widely used by distribution system operators to evaluate how much DPV the distribution networks can accommodate without violating operational constraints. If the proliferation of DPV deployment is appropriately managed, it offers an excellent opportunity to mitigate the energy inequity issue in electric grids. Hosting capacity improvement plans that neglect energy equity can exacerbate unequal DPV access. To consider energy equity in distribution network planning to enhance DPV accommodation, hosting capacity evaluations should be improved to consider equity constraints endogenously. This paper proposes a DPV hosting capacity evaluation method that considers equitable DPV access among sub-regions of a distribution feeder partitioned by socioeconomic indicators, such as income level. The results demonstrate that considering equity in DPV hosting capacity evaluations can provide a valuable reference in the equitable energy transition. This work provides guidance for future distribution network upgrade planning for equitable DPV deployment.

distributed PV↗

Natural gas shortages during the “coal-to-gas” transition in China have caused a large redistribution of air pollution in winter 2017

The Chinese “coal-to-gas” and “coal-to-electricity” strategies aim at reducing dispersed coal consumption and related air pollution by promoting the use of clean and low-carbon fuels in northern China. Here, we show that on top of meteorological influences, the effective emission mitigation measures achieved an average decrease of fine particulate matter (PM 2.5 ) concentrations of ~14% in Beijing and surrounding areas (the “2+26” pilot cities) in winter 2017 compared to the same period of 2016, where the dispersed coal control measures contributed ~60% of the total PM 2.5 reductions. However, the localized air quality improvement was accompanied by a contemporaneous~15% upsurge of PM 2.5 concentrations over large areas in southern China. We find that the pollution transfer that resulted from a shift in emissions was of a high likelihood caused by a natural gas shortage in the south due to the coal-to-gas transition in the north. The overall shortage of natural gas greatly jeopardized the air quality benefits of the coal-to-gas strategy in winter 2017 and reflects structural challenges and potential threats in China’s clean-energy transition.

54 ENVIRONMENTAL SCIENCES↗

Developing socially and economically generative, resilient PV-energy systems for low- and moderate-income communities: Applications for Puerto Rico (Final Technical Report)

The nexus of energy and poverty is one of the most significant long-term challenges facing the energy and electricity sectors, with negative feedback loops between energy-related costs, risks, and insecurities, on the one hand, and diverse other social and economic insecurities, on the other, helping to undermine health, wellbeing, and resilience in low- and moderate-income communities around the US and the world (Biswas et al. 2022). The transition of energy systems to clean energy alternatives offers a potential opportunity to redesign future energy arrangements in ways that, instead, create beneficial social value for communities, reverses the energy-poverty nexus, and enhances community wellbeing (Biswas et al. 2020; Miller et al. 2018). The promise of clean energy transitions to address the energy-poverty nexus is especially significant when designed using principles of just energy transitions. To leverage just clean energy transitions to accomplish a reversal of the energy-poverty nexus requires improvement in three capabilities: (1) Understanding and mapping the community-scale dynamics and variability of the energy-poverty nexus, which vary considerably from community to community; (2) Evaluating the technical, social, and economic potential for different clean energy system designs to deliver social value to specific communities; and (3) Working collaboratively with communities to imagine and design clean energy systems solutions that meet their needs, fit their capabilities and contexts, and deliver multiple forms of community-desired social value/benefits that help reverse key facets of the energy-poverty nexus. This project developed a portfolio of novel tools, methodological approaches, and collaborative partnerships with four communities in Puerto Rico that further the objective of building these three capabilities.

14 SOLAR ENERGY↗

The U.S. Energy System and the Production of Sustainable Aviation Fuel From Clean Electricity

Jet fuel is relatively small in terms of energy consumption and carbon dioxide emissions (10% of U.S. transportation sector in 2021, expected to increase to 14% by 2050). Still airlines have ambitious goals to reduce their greenhouse footprints from carbon-neutral growth beginning this year to reducing greenhouse gas emission for international flights by 50% by 2050 compared to 2005 levels. The challenge is heightened by the longevity of the current fleet (30–50 years) and by the difficulty in electrifying the future fleet because only 5% of the commercial aviation greenhouse gas footprint is from regional flights that might, conceivably be electrified using foreseeable technology. Therefore, large amounts of sustainable aviation fuel will be needed to reach the aggressive targets set by airlines. Only 3 million gallons (11.4 ML) of sustainable aviation fuel (SAF) (with a heat of combustion totaling about 400 TJ = 0.0004 EJ) was produced in the U.S. in 2019 for a 26 billion gallon per year market (3.6 EJ/year). Fischer-Tropsch and ethanol oligomerization (alcohol-to-jet) are considered for producing SAF, including the use of renewable electricity and carbon dioxide. In sequencing the energy transition, cleaning the U.S. grid is an important first step to have the largest greenhouse gas emissions reduction. While carbon dioxide and clean electricity can potentially provide the SAF in the future, an ethanol oligomerization option will require less energy.

25 ENERGY STORAGE↗

Distributed PV Hosting Capacity Evaluation Considering Equitable PV Accommodation: Preprint

In distribution systems, distributed photovoltaic (DPV) hosting capacity is widely used by system operators to evaluate how much DPV the distribution networks can accommodate without violating operational constraints. With the proliferation of DPV deployment, if managed properly, it offers a great opportunity to mitigate the persistent energy inequity issue in electric grid. Otherwise, energy inequity can be exacerbated with unequal DPV access when hosting capacity improvement plans ignore the equity factor. To consider energy equity in distribution network planning for enhancing DPV accommodation, the hosting capacity evaluation should be improved to consider equity constraints endogenously. In this paper, a DPV hosting capacity evaluation method is proposed considering equitable DPV access among sub-regions of a distribution feeder partitioned by social-economic indicators such as the income levels. The results demonstrate that considering equity in DPV hosting capacity evaluation can provide valuable reference in the equitable energy transition. This work provides a valuable guidance for future distribution network upgrade planning for equitable DPV deployment.

distributed PV↗

Renewable Energy Integration in Remote Alaska Communities

This guide was developed through the U.S. Department of Energy (DOE) Energy Transitions Initiative Partnership Project (ETIPP) technical assistance (TA) projects for Nikolski and St. George. Both communities had wind turbine projects that failed due to integration and maintenance issues. Due to these failures, Nikolski and St. George sought help to investigate renewable energy alternatives and associated integration strategies, with a focus on technologies that could be easily maintained within the community. The primary objective of this guide was to interview subject matter experts and document lessons learned to address potential renewable energy and storage integration issues in remote Alaskan communities. This guide is intended to provide information to rural Alaskan communities considering renewables with the purpose of sharing best practices and case studies to facilitate the successful implementation of future renewable energy projects.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Evolution of low-lying M1 modes in germanium isotopes

Magnetic dipole strength functions are determined for the series of germanium isotopes from N=Z=32 to N = 48 on the basis of a large number of transition strengths calculated within the shell model. The evolution of the strength with increasing neutron number in the 1g 9/2 orbital is analyzed. A bimodal structure comprising an enhancement toward low transition energy and a resonance in the region of the scissors mode is identified. The low-energy enhancement is strongest near closed shells, in particular at the almost completely filled 1g 9/2 orbital, while the scissorslike resonance is most pronounced in the middle of the open shell, which correlates with the magnitude of the also deduced electric quadrupole transition strengths. The results are consistent with previous findings for the shorter series of iron isotopes and prove the occurrence and correlation of the two low-lying magnetic dipole modes as a global structural feature.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Theoretical examination of covalency in berkelium(IV) carbonate complexes

Experimental studies on the speciation of berkelium in carbonate media have shown that complexation of berkelium(III) by carbonate results in spontaneous oxidation to berkelium(IV) and that multiple species can be present in solution. We studied two proposed structures present in solution based on theoretical comparisons with spectroscopic data previously reported for Bk(IV) carbonate solutions. The multiconfigurational character of the ground and low-lying excited states in both complexes is demonstrated to result from the strong spin-orbit coupling. Although bonding in Bk(IV) carbonate and carbonate-hydroxide complexes is dominated by strong Coulombic forces, the presence of non-negligible covalent character is supported by ligand-field theory, natural localized orbitals, topological studies of the electron density, and energy transition state natural orbitals for chemical valence. Bond orders based on natural localized molecular orbitals show that Bk-OH bonds possess enhanced orbital overlap, which is reflected in the bond strength. This is also observed in the decomposition of the orbital interaction energy into individual deformation density pairs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗