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DOE OSTI2025

Basic Research Needs for Inverse Methods for Complex Systems under Uncertainty

Inverse problems, which aim to infer unknown properties of a system using experimental and observational data, are central to addressing many of the U.S. Department of Energy’s (DOE) most critical scientific and engineering challenges. Accurate, computationally efficient, and data-efficient solutions to inverse problems are essential for advancing DOE mission-critical science drivers, including analyzing data from large-scale experimental facilities, optimizing fusion reactor performance, accelerating materials discovery, enhancing geophysical imaging, improving wildfire predictions, and enabling autonomous systems and digital twins. However, these problems are becoming increasingly complex, often involving nonlinear, highdimensional, and interconnected systems and models that span multiple physics and scales, while relying on data with varying quantity, quality, and information content. Compounding these challenges is the uncertainty inherent in DOE-relevant systems, where errors in inputs, noise in data, incompleteness of data, and discrepancies between models and reality constrain the accuracy and precision of solutions. At the same time, the convergence of recent scientific computing trends—scientific machine learning, artificial intelligence, and computing advances such as exascale computing—is creating unprecedented opportunities for tackling these challenges. The cross-cutting nature of inverse problems, combined with their growing complexity and rapidly evolving data and algorithmic demands, strongly motivates the formulation of a prioritized research agenda to maximize their capabilities and impact. In response to this need, DOE’s Advanced Scientific Computing Research (ASCR) program in the Office of Science convened the Workshop on Basic Research Needs for Inverse Problems for Complex Systems Under Uncertainty in June 2025. This workshop brought together experts across disciplines to identify grand challenges and major opportunities in the field. Through collaborative discussions, the workshop defined transformative research directions aimed at addressing the mathematical, statistical, and computational challenges posed by inverse problems under uncertainty. As a result of these efforts, four priority research directions (PRDs) were identified to guide future research and development in this area. These PRDs, summarized below, represent a roadmap for advancing the foundational science and mathematics of inverse problems, enabling robust, scalable, and uncertainty-aware solutions that are critical for DOE applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Environmental Flow Requirements from FERC Licenses Across the US

Environmental flow requirements included in Federal Energy Regulatory Commission (FERC) hydropower licenses are important for balancing natural properties and benefits of river ecosystems (e.g., healthy species, recreation, water supply, flood control) supporting hydropower production. In some cases, environmental flow requirements may limit operational flexibility given current operational schemes and make a hydropower plant less able to provide power to the electric grid on demand. Hydropower plants may gain some flexibility as hydropower scheduling time periods are made to be more responsive to the short-term needs of an energy grid increasingly reliant on intermittent renewables. However, many flow requirements focus on the daily, monthly, or seasonal flow fluctuations which matches the time scale of most paradigms linking flow alterations to the health of river ecosystems. This dataset seeks to provide a greater understanding of how flexibility in environmental requirements can be leveraged to create positive outcomes for both the power system and the environment. It contains information on environmental flow requirements from the Protection, Mitigation, and Enhancement section of 50 randomly selected FERC licenses: 25 issued from 1998-2013 that were also included in the ORNL Mitigation Database (Schramm et al. 2015) and 25 issued from 2014-present. The information on environmental flow requirements was extracted from the PM&E section of 50 randomly selected FERC licenses: 25 issued from 1998-2013 that were also included in the ORNL Mitigation Database (Schramm et al. 2015) and 25 issued from 2014-present. The flow requirements were then categorized into flow augmentation categories based on whether the license stated a specific water management purpose for the given requirement called augmentation categories (i.e., fisheries or habitat, recreation or boating, industry, and general or unspecified; Table B). Requirements were also grouped into flow type categories (e.g., minimum flow rate, maximum flow rate, ramping rate). Additional information related to flow requirements such as the augmentation time-period and whether the flow rate was continuous (i.e., condition must be present at all-times) or instantaneous (i.e., condition present at a point in time) was also extracted from the licenses. Some licenses had specific flow requirements based on whether the project was in a wet, dry, or normal water year. If that information was presented in the license, it was also included in the data set. The location within the project was noted, hereafter, zone, in the dataset for flow requirements relating to specific areas of hydropower projects (Dam, Powerhouse, Bypass Reach). Maximum discharge capacities of hydropower facilities were also extracted from both the Existing Hydropower Assets (EHA) data set and the National Inventory of Dams (NID) databases. Each facility was coded with project identification codes from the EHA dataset to facilitate cross-referencing between datasets.

13 HYDRO ENERGY↗
DOE OSTI2025

Canopy structure modulates the sensitivity of subalpine forest stands to interannual snowpack and precipitation variability

A declining spring snowpack is expected to have widespread effects on montane and subalpine forests in western North America and across the globe. The way that tree water demands respond to this change will have important impacts on forest health and downstream water subsidies. Here, we present data from a network of sap velocity sensors and xylem water isotope measurements from three common tree species (Picea engelmannii, Abies lasiocarpa and Populus tremuloides) across a hillslope transect in a subalpine watershed in the Upper Colorado River basin. We use these data to compare tree- and stand-level responses to the historically high spring snowpack but low summer rainfall of 2019 against the low spring snowpack but high summer rainfall amounts of 2021 and 2022. From the sap velocity data, we found that only 40 % of the trees showed an increase in cumulative transpiration in response to the large snowpack year (2019), illustrating the absence of a common response to interannual spring snowpack variability. The trees that increased water use during the year with the large spring snowpack were all found in dense canopy stands – irrespective of species – while trees in open-canopy stands were more reliant on summer rains and, thus, more active during the years with modest snow and higher summer rain amounts. Using the sap velocity data along with supporting measurements of soil moisture and snow depth, we propose three mechanisms that lead to stand density modulating the tree-level response to changing seasonality of precipitation: Topographically mediated convergence zones have consistent access to recharge from snowmelt which supports denser stands with high water demands that are more reliant and sensitive to changing snow. Interception of summer rain in dense stands reduces the throughfall of summer rain to surface soils, limiting the sensitivity of the dense stands to changes in summer rain. Shading in dense stands allows the snowpack to persist deeper into the growing season, providing high local reliance on snow during the fore-summer (early-summer) drought period. Combining data generated from natural gradients in stand density, like this experiment, with results from controlled forest-thinning experiments can be used to develop a better understanding of the responses of forested ecosystems to futures with reduced spring snowpack.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Mid-height seismic isolation of equipment in nuclear power plants: Numerical simulations and design recommendations

Seismic isolation can mitigate earthquake demands on safety-class equipment and is being considered for application to some advanced nuclear reactors. For tall, slender vessels that could represent an advanced reactor, a steam generator or a heat exchanger, mid-height seismic isolation has been shown to be beneficial and practical. Here, this paper focuses on numerical modeling of a mid-height isolated tall, slender vessel with two primary goals 1) investigate and quantify the benefits of mid-height seismic isolation for a range of support structure stiffnesses, isolation systems, and seismic inputs, and 2) provide analysis and design recommendations for isolation of safety-class equipment. Results of response-history analysis were in good agreement with experimental measurements and demonstrated that mid-height isolation can substantially reduce seismic demands on tall, slender vessels for a range of support structure stiffnesses, isolation systems, and seismic inputs. Importantly, the reductions in horizontal spectral accelerations in the mid-height isolated vessel from the non-isolated condition were not affected by the stiffness of the support structure. Recommendations are made for analysis and design of isolated equipment and testing of isolators used for equipment protection in nuclear facilities, which are also applicable to other industries.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

The effect of relative humidity and temperature on the response of stomatal conductance to vapor pressure deficit in tropical trees

Understanding how leaf gas exchange responds to changes in vapor pressure deficit (VPD) is key to predicting tropical forest resilience to climate change. Stomata regulate leaf water and CO2 diffusion, and respond to changes in temperature and relative humidity (RH), two drivers of VPD. At high temperatures, the cuticular pathway may also become significant and participate in the overall leaf conductance. Here, we measured gas exchange under light and dark conditions to investigate the stomatal and cuticular responses to temperature and RH on detached branches in five tropical tree species. Leaf conductance in the dark, when stomata are essentially closed, was not markedly impacted by temperature and RH, suggesting a minimal response of the cuticular pathway to these conditions. We compared six steady-state conductance models incorporating different effects of photosynthesis and evaporative demand on stomatal control. All models performed well (residual standard deviation, σ, < 0.025 mol m-2 s-1), but the best-fitting model (σ = 0.017 mol m-2 s-1) used a nonlinear relationship between photosynthesis and stomatal conductance and incorporated RH rather than vapor pressure difference. All models overestimated the steady-state conductance at high RH. Furthermore, leaf conductance immediately increased after a decrease in RH (wrong-way response), but not after an increase in leaf temperature. This suggests that the mechanisms underlying stomatal response to VPD need further investigation. The non-linear coupling between photosynthetic rate and stomatal conductance indicates a sharper physiological response than previously acknowledged.

Lamour, Julien↗
DOE OSTI2024

Multisectoral analysis of drought impacts and management responses to the 2008–2015 record drought in the Colorado Basin, Texas

Abstract. Drought has long posed an existential threat to society. Engineering and technological advancements have enabled the development of complex, interconnected water supply systems that buffer societies from the impacts of drought, enabling growth and prosperity. However, increasing water demand from population growth and economic development, combined with more extreme and prolonged droughts due to climate change, poses significant challenges for governments in the 21st century. Improved understanding of the cascading multisectoral impacts and adaptive responses resulting from extreme drought can aid in adaptive planning and highlight key processes in modeling drought impacts. The record drought spanning 2008 to 2015 in the Colorado Basin in the state of Texas, United States, serves as an outstanding illustration to assess multisectoral impacts and responses to severe, multi-year drought. The basin faces similar water security challenges to those across the western US, such as groundwater depletion and sustainability, resource competition between agriculture and growing urban populations, limited options for additional reservoir expansion, and the heightened risk of more severe and frequent droughts due to climate change. By analyzing rich, high-quality data sourced from nine different local, state, and federal sources, we demonstrate that characterizing regional multisector dynamics is crucial to predicting and understanding future vulnerability and possible approaches to reduce impacts to human and natural systems in the face of extreme drought conditions. This review reveals that, despite the severe hydrometeorological conditions of the drought, the region's advanced economy and existing water infrastructure effectively mitigated economic and societal impacts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Municipal Adaptation to Changing Curbside Demands: Findings from Semi-Structured Interviews with Ten U.S. Cities

Emerging mobility services (e.g. ride-hailing, e-commerce, micro-mobility, etc.), are generating novel and rapidly growing demands to use curbside space, with potentially large impacts on mobility, energy consumption, and related outcomes. This presents both opportunities and challenges to municipal agencies responsible for managing this interface between the road network and adjacent land uses, as legacy practices require updating. In this study, we employ a semi-structured interviewing approach to establish how municipalities are adapting to these new pressures on their curbside. We interviewed senior staff responsible for curbside policy of ten large U.S. municipalities, with populations ranging from ~250,000 to ~5,000,000 (and the majority of which are the central city of their metropolitan region). We document a trend of organizational restructuring to more formally include curbside management teams, with the majority of interviewees also reporting increased staffing. Respondents reported that operational failures at their curbside (e.g. demand in excess of capacity) have impacts on safety, capacity, and emergency vehicle mobility, with impacts highly concentrated spatially and temporally (e.g. late evenings in nightlife districts). We document a diversity of data flows between ride-hailing operators (e.g. Uber, Lyft) and municipalities, with some cities reporting obtaining types of data that other cities report not receiving, despite requesting such data. Finally, respondents consistently expressed a desire for new data streams and methodologies to help manage the curbside of the future. It is hoped that establishing the state of practice in this rapidly changing context will be of use to practitioners facing similar pressures as those of our interviewees.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Forming the Future of Agrohydrology

Agricultural water management is increasingly prioritized throughout the world as producers are tasked with meeting growing crop demand while also managing environmental resources more sustainably. Likewise, agriculture is increasingly modifying the terrestrial water cycle. In response to these dynamics, the informal research discipline of agrohydrology continues to grow, fueled by a new era of rapidly evolving research tools and big data availability. While many researchers are actively invested in agrohydrology as a research topic, there remains a gap in formalizing this valuable discipline. This article aims to: (a) identify key research themes in agrohydrology, (b) conceptualize future research topics within each theme, and (c) estimate a timeframe before topics become pressing (i.e., before a topic becomes a limiting factor in advancing water management in an agricultural context). This commentary is meant to guide the trajectory of an evolving discipline of agrohydrology, the practice of agricultural water management at multiple nested scales, and the conversation of the invested public.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Methods to Incorporate Energy Efficiency in Electricity System Planning and Markets

Electric utilities, independent system operators and regional transmission operators have acquired significant levels of energy efficiency over several decades. The predominant approach utilities use to consider energy efficiency in electricity system planning and ISO/RTOs use in wholesale electricity markets is to reduce load forecasts to account for estimated impacts of relevant policies and programs. But an increasing number of states and utilities are interested in improved analysis of energy efficiency in electricity system planning and wholesale electricity markets. This report describes how to consider energy efficiency as a potential resource for the future by allowing it to compete with all other electricity system resources. Increasing levels of wind and solar, growth in peak demand, and electrification of transportation and other new loads have increased the need for a more flexible and responsive electricity system. Considering energy efficiency as a resource option can support these and other electricity system objectives, including grid reliability, reduced electricity costs, energy efficiency targets, and lower air pollutant emissions. The October 2019 slides were presented at the American Council for an Energy Efficient Economy Energy Efficiency as a Resource conference and provide an overview of the report. Portions of the report were included in the American Council for an Energy Efficient Economy Energy Efficiency 2020 Summer Study paper, Planning for the Grid of Tomorrow: Energy Efficiency as a Resource in Utility Resource Plans.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Feasibility and Compatibility of Alternative Fuels in the U.S. Rail Sector: Technoeconomic, Lifecycle, and Supply Chain Analysis

The U.S. rail sector is a cornerstone of the United States’ freight transportation system, responsible for moving approximately 40% of long-distance freight ton-miles each year (AAR, 2025). Freight demand is projected to grow over time (BTS, 2017) thereby necessitating the investigation of alternative fuels that can sustain operational efficiency while reducing emissions and cost impacts. At the same time, it is important to explore alternative fuels as new sources of energy that can increase energy security and resilience for this sector. This report investigates the feasibility and compatibility of seven alternative fuels in the U.S. rail sector, focusing on biofuels and fuels from other renewable energy sources. The study evaluates alternative fuel pathways, considering their technical, economic, and environmental aspects to provide stakeholders with a comprehensive understanding of potential solutions.

09 BIOMASS FUELS↗
DOE OSTI2021

Conformational Control of DNA Origami by DNA Oligomers, Intercalators and UV Light

DNA origami has garnered great attention due to its excellent programmability and precision. It offers a powerful means to create complex nanostructures which may not be possible by other methods. The macromolecular structures may be used as static templates for arranging proteins and other molecules. They are also capable of undergoing structural transformation in response to external signals, which may be exploited for sensing and actuation at the nanoscale. Such on-demand reconfigurations are executed mostly by DNA oligomers through base-pairing and/or strand displacement, demonstrating drastic shape changes between two different states, for example, open and close. Recent studies have developed new mechanisms to modulate the origami conformation in a controllable, progressive manner. Here we present several methods for conformational control of DNA origami nanostructures including chemical adducts and UV light as well as widely applied DNA oligomers. The detailed methods should be useful for beginners in the field of DNA nanotechnology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

H2@Scale Concept Hydrogen Demand and Resources

The H2@Scale concept involves hydrogen as an energy intermediate. Hydrogen can be produced from various conventional and renewable energy sources including as a responsive load on the electric grid. Hydrogen has many current applications and many more potential applications, such as energy for transportation, as a feedstock for synthetic fuels, and to upgrade oil and biomass, heat for industry and buildings, and electricity storage. Owing to its flexibility and fungibility, a hydrogen intermediate could link energy sources that have surplus availability to markets that require energy or chemical feedstocks, benefiting both. This data release provides estimates on hydrogens serviceable consumption potential for possible hydrogen applications and the technical potential for producing hydrogen from various resources. We define the technical potential as the resource potential constrained by real-world geography and system performance, but not by economics.

Array↗
DOE OSTI2020

Characterization of Connected Lighting System Potential for Grid Services Under Real-Time Pricing

Increasingly over the last decade, the management of end-use electricity demand has been examined as a potential source of services for the electric power grid beyond contracts with large commercial and industrial customers. Lighting represents about 17\% of U.S. commercial building annual electricity consumption; however, its potential rapid speed of response may position it to uniquely contribute to services that improve the reliability and resilience of the grid. Connected lighting systems (CLS), which build upon solid-state lamp technology, can change state by adjusting power demand more quickly than most other building electricity end uses and could be used as a platform to monitor lighting electricity use and space conditions. But the potential of CLS to provide grid services has not been extensively studied. In this paper, we describe initial research to evaluate the potential of CLS for grid services. We develop a model for CLS using a set of parameters to represent operation behaviors and constraints: maximal power, minimal power, nominal power, ramp rate, and time delay. Parameter values are generated for representative building types. CLS demand curves are constructed, indirectly capturing building occupant preferences for lighting as functions of electricity price. The CLS model and the demand curves are incorporated into a Transactive Control and Coordination (TCC) Platform to simulate CLS providing grid services. Previous research has shown TCC to be a powerful tool to enable end uses to provide grid services through a hybrid economic-control approach. Initial quantitative results will be provided for CLS grid services potential.

Wang, Peng↗
DOE OSTI2020

Interconnection of Three Single-Phase Feeders in North America Distribution Systems

This paper proposes a solution for maintaining power balance within all three phases at residential level during islanded mode of operation. Grid abnormalities can lead to isolating the residential microgrid from the main grid, and as a result, distributed generation (DG) units take the full responsibility of supplying local loads. However, in such condition, some phases might face the challenge of meeting local load demand due to the lack of enough power generation, resulting in voltage drop and frequency variation across household loads. In order to resolve this issue, the proposed method in this paper seamlessly interconnects all three single-phase feeders during islanded mode and forms a unified single-phase residential microgrid. Consequently, the load demands in all three phases are met, leading to enhanced voltage and frequency profiles. For this purpose, a seamless transition algorithm is defined which monitors the system condition in real time, and coordinates the operation of all inverter-based DG units in residential microgrid accordingly during transitions. Case study results are provided to verify the validity of proposed method.

Pilehvar, Mohsen S.↗
DOE OSTI2024

A recyclable self-healing composite with advanced sensing property

Polymer-based composites frequently encounter damage, often lurking beneath the surface and proving challenges to their early detection and repair. While material-based sensors show promise for encoding self-sensing properties within these composites, their in situ healing and reprocessability remain significant challenges. Therefore, the overarching goal of this study is the creation of a reprocessable polymeric composite encoded with self-healing attributes and the ability to autonomously sense damage. At the core of this innovation are vitrimers, a polymeric material characterized by a covalently adaptive dynamic network responsive to external factors such as heat. They combine thermoset-like resilience with thermoplastic-like flowability on demand under external stimuli. We nanoengineer a polyester-based vitrimeric polymer by incorporating piezoresistive carbon nanotubes (CNTs) as reinforcing elements that not only enhance its mechanical strength but also create a percolation network within the composite, thereby enabling piezoresistive self-sensing properties, all the while preserving the intrinsic self-healing capabilities offered by the vitrimeric matrix. The fabrication process of the composite involves a solvent-free in situ polymerization method that combines epoxy and anhydride-containing monomers with ~ 0.1 wt.% of CNTs. Once it was established that the introduction of CNTs into the polymeric matrix did not compromise the mechanical properties of the composite, their strain-sensing properties were characterized by applying cyclic loading while measuring their electrical resistance. Strikingly, CNT-enhanced vitrimer composite consistently retains its mechanical and sensing properties through repeated cycles of reshaping and reprocessing, underscoring its potential as a robust distributed strain sensor. This polyester-based vitrimeric composite is also easily recyclable without harsh chemical treatments. Preliminary findings from this study conclusively demonstrate that the bulk composite boasts both self-sensing capabilities and in situ detect healing properties, charting a promising course towards the development of a mechanically resilient multifunctional composite that seamlessly integrates selfsensing and healing capabilities.

Rohewal, Sargun Singh↗
DOE OSTI2023

Performance Evaluation of Gray-box and Machine Learning Models of a Thermal Energy Storage System with Active Insulation

An interior partition wall integrated with active thermal storage and a dynamic insulation system was built and then installed in an office building in Oak Ridge, Tennessee, TN. This smart wall, termed the Empower Wall, was equipped with embedded pipes in the building envelope core component and an additional pipe network enclosing rigid insulation to switch on and off the active insulation dynamically. The performance of the wall's contribution to cooling load reduction under different parameters has been investigated in previous publications. Aiming to be deployed into model predictive control and other optimization methods, simplified and reliable models for the developed wall and the room accommodating it are required. They are needed to characterize the properties and thermal response of both Empower Wall and building envelope, which form an essential component for accurate indoor temperature or cooling/heating demand prediction. In this study, simplified gray-box and regression models as well as machine learning model were developed and the performance of them were compared and analyzed.

Cui, Borui↗
DOE OSTI2020

Robust and resilient coordination of feeders with uncertain distributed energy resources: from real-time control to long-term planning

To enable flexible demand and ensure reliable and economical operation of distribution systems, we present a novel hierarchical scheme that actively coordinates responsive behind-the-meter grid resources, including distributed energy resources (DERs), to reliably manage each unbalanced distribution feeder and exploits the available flexibility to economically optimize the entire network. Each layer of the scheme employs advanced optimization methods at different timescales to ensure that the system operates within both grid and device limits. The hierarchy is validated in a large-scale realistic simulation based on data from the industry. Simulation results show that coordination of flexibility improves both system reliability and economics, and enables greater penetration of solar PV. Discussion is also provided on the practical viability of the required communications and controls to implement the presented scheme within a large DSO.

14 SOLAR ENERGY↗