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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Code-verification techniques for the method-of-moments implementation of the magnetic-field integral equation

For computational physics simulations, code verification plays a major role in establishing the credibility of the results by assessing the correctness of the implementation of the underlying numerical methods. In computational electromagnetics, surface integral equations, such as the method-of-moments implementation of the magnetic-field integral equation, are frequently used to solve Maxwell's equations on the surfaces of electromagnetic scatterers. These electromagnetic surface integral equations yield many code-verification challenges due to the various sources of numerical error and their possible interactions. In this paper, we provide approaches to separately measure the numerical errors arising from these different error sources. We demonstrate the effectiveness of these approaches for cases with and without coding errors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Comparative performance assessment of air-source and ground-source heat pumps using CO₂ and R-410A with water well integration: A simulation study

This study investigates the performance and feasibility of heat pump systems for residential space heating in cold climates, with a particular focus on ground source heat pumps (GSHPs) with water wells. Four configurations are modeled and compared, a CO 2 air-source heat pump (ASHP), an R-410A ASHP, a CO 2 GSHP with water well integration, and an R-410A ground-source heat pump with water well integration. System simulations are conducted at both equipment and whole-building levels, followed by a nationwide analysis across ten representative cities using EnergyPlus. Results show that water-well-coupled GSHPs maintain approximately 87 % of their efficiency and 85.5 % of heating capacity as ambient temperature drops from 47 °F/8.3 °C to −15 °F/-26.1 °C, whereas ASHPs retain only 55 % efficiency and 44.5 % capacity. R-410A systems achieve higher efficiency, while CO 2 systems provide significant environmental advantages, including reduced risks of groundwater contamination from refrigerant leakage. On average, the CO 2 GSHPs deliver 35–45 % heating energy savings relative to ASHPs and demonstrate strong potential as a replacement for gas furnaces in cold climates. This work represents a systematic comparative assessment of CO 2 and R-410A air-source and ground-source heat pumps with water well integration. In conclusion, the findings highlight the technical viability, environmental benefits and deployment potential of CO 2 GSHPs, offering a pathway toward efficient and sustainable residential heating solutions in diverse U.S. climates.

CO 2 GSHP↗
DOE OSTI2020

Integral LOCA fragmentation test on high-burnup fuel

Increasing the fuel burnup limit in light water reactors is sought to enhance fuel cycle economics and requires establishing a technical basis. Experimental observations of severe fuel fragmentation under loss-of-coolant-accident conditions at Halden and Studsvik had raised the need for additional considerations during the development of this technical basis. These test data suggested that the burnup threshold for high burnup fuel fragmentation may be influenced by pre-transient power. Additional loss-of-coolant-accident test data is therefore valuable to complement these tests and enhance the current state of understating. Oak Ridge National Lab has developed the Severe Accident Test Station capable of examining the oxidation kinetics and accident response of irradiated fuel and cladding materials for design basis accident and beyond design basis accident scenarios. Severe Accident Test Station provides various temperature profiles, steam, and the thermal shock conditions necessary for integral loss of coolant accident testing, defueled oxidation quench testing, and high-temperature beyond design basis accident testing. Severe Accident Test Station has been successfully installed and demonstrated in the Irradiated Fuels Examination Laboratory at Oak Ridge National Lab. Furthermore, descriptions of the in-cell re-fabrication capabilities and assembly of the loss-of-coolant-accident test train are provided. Installation of the Severe Accident Test Station system and in-cell re-fabrication restores United States capability to examine postulated and extended loss-of-coolant-accident conditions on spent fuel and cladding and provides a platform for evaluating advanced fuel and accident-tolerant fuel cladding concepts. Lastly, three in-cell integral loss-of-coolant-accident test were performed in the Severe Accident Test Station and compared to the Nuclear Regulatory Commission sponsored loss-of-coolant-accident test as well as the original loss-of-coolant-accident test performed at Argonne National Lab. Finally, the results of these tests as well as all publicly available integral loss-of-coolant-accident test were used to validate a threshold for high burnup fuel fragmentation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2014

Comparison of two-dimensional integration methods for shape reconstruction from gradient data

As a requisite and key step in some gradient-based measurement techniques, the reconstruction of the shape, more generally the scalar potential, from the measured gradient data has been studied for many years. Here, in this work, three types of two-dimensional integration methods are compared under various conditions. The merits and drawbacks of each integration method are consequently revealed to provide suggestions in selection of a proper integration method for a particular application.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Performance analysis of integrated Nuclear-Solar Energy system sharing same molten salt thermal energy storage

Advanced nuclear reactors may be deployed with integrated thermal energy storage to improve flexibility and maximize revenue. This presents opportunities for thermal integration with concentrating solar power (CSP) to generate component synergies and/or improve performance. Here in this study, a computational model is developed for an integrated nuclear and CSP system that both share the same molten salt thermal energy storage (TES). Optimized dispatch schedules are developed subject to various market conditions, and the ratio of the nuclear to CSP thermal output is also varied. Performance of the combined system is compared to separate nuclear and solar plants, to determine if there is an overall benefit that can be derived from sharing the TES. Given sufficient volatility in electricity prices (e.g., under CAISO market conditions), synergies of up to 8% in net revenue are observed as a result of sharing the same TES, primarily due to improved revenue from enabling operation of the turbine closer to its design point, as well as being able to better take advantage of higher electricity prices. The synergy benefits are largest when the nuclear and solar plants have similar thermal output. However, when prices are less volatile the opposite behavior can be observed and it can be preferable to operate the nuclear plant as a baseload generator.

14 SOLAR ENERGY↗
DOE OSTI2017

Modeling the value of integrated U.S. and Canadian power sector expansion

The U.S.-Canadian power system has evolved into a highly integrated grid. Cross-border transmission and coordination of system operations create an interconnected power system with combined imports and exports of electricity of greater than 77 TWh per year. Currently, more than 5 GW of new international transmission lines are in various stages of permitting and development. These transmission lines may enable even greater integration and coordination of the U.S. and Canadian systems, which can in turn increase the reliability and flexibility of North America's electricity grid and help address challenges associated with integrating high levels of variable renewables. Using a version of the National Renewable Energy Laboratory's Regional Energy Deployment System (ReEDS) model that incorporates Canada, this analysis quantifies the differences in the evolution of the power system under scenarios in which cross-border transmission capacity is restricted to today's levels, and scenarios in which new transmission is less restricted. These impacts are analyzed under a 'business-as-usual' reference scenario and a scenario in which deep cuts in power sector carbon dioxide emissions levels are achieved. A set of key impact metrics is analyzed, including 1) the composition of generating capacity by technology, 2) system costs, 3) wholesale electricity prices, 4) international electricity exports and imports, 5) transmission capacity, and 6) carbon dioxide emission levels. When new cross-border transmission is not allowed, the United States needs additional capacity (primarily natural gas and renewable energy) to meet domestic needs, while total Canadian capacity is lower because less capacity is needed to export to the United States. This effect is amplified under the carbon cap scenario. Impacts vary on a regional basis, largely due to the different relative sizes of the generation portfolio between countries and regions and the relative impact from cross-border electricity trade. The total impact from restricting cross-border trade on carbon emissions and average wholesale electricity prices is limited, due to the relative size of the domestic power systems and the cross-border trade volume. Lastly, cross-border transmission capacity is projected to more than double under the unrestricted transmission capacity scenarios, which exceeds the rate of projected domestic transmission capacity additions in each country.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Discovery, characterization, and application of chromosomal integration sites in the hyperthermophilic archaeon Sulfolobus islandicus

Sulfolobus islandicus , an emerging archaeal model organism, offers unique advantages for metabolic engineering and synthetic biology applications owing to its ability to thrive in extreme environments. Although several genetic tools have been established for this organism, the lack of well-characterized chromosomal integration sites has limited its potential as a cellular factory. Here, in this work, we systematically identified and characterized 13 artificial CRISPR RNAs targeting eight integration sites in S. islandicus using the CRISPR-COPIES pipeline and a multi-omics-informed computational workflow. We leveraged the endogenous CRISPR-Cas system to integrate the reporter gene lacS and validated heterologous expression through a β-galactosidase assay, revealing significant positional effects. As a proof of concept, we utilized these sites to genetically manipulate lipid ether composition by overexpressing glycerol dibiphytanyl glycerol tetraether (GDGT) ring synthase B (GrsB). This study expands the genetic toolbox for S. islandicus and advances its potential as a robust platform for archaeal synthetic biology and industrial biotechnology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Acceleration of Solvation Free Energy Calculation via Thermodynamic Integration Coupled with Gaussian Process Regression and Improved Gelman–Rubin Convergence Diagnostics

The determination of the solvation free energy of ions and molecules holds profound importance across a spectrum of applications spanning chemistry, biology, energy storage, and the environment. Molecular dynamics simulations are powerful tools for computing this critical parameter. Nevertheless, the accurate and efficient calculation of the solvation free energy becomes a formidable endeavor when dealing with complex systems characterized by potent Coulombic interactions and sluggish ion dynamics and, consequently, slow transition across various metastable states. Here, in the present study, we expose limitations stemming from the conventional calculation of the statistical inefficiency g in the thermodynamic integration method, a factor that can hinder the determination of convergence of the solvation free energy and its associated uncertainty. Instead, we propose a robust scheme based on Gelman–Rubin convergence diagnostics. We leverage this improved estimation of uncertainties to introduce an innovative accelerated thermodynamic integration method based on the Gaussian Process regression. This methodology is applied to the calculation of the solvation free energy of trivalent rare-earth elements immersed in ionic liquids, a scenario in which the aforementioned challenges render standard approaches ineffective. The proposed method proves to be effective in computing solvation free energy in situations where traditional thermodynamic integration methods fall short.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Ir–Ru Particles Enable Low-Loading Acidic Oxygen Evolution for Integrated Solar Devices

Integrated photoelectrochemical (PEC) devices for water splitting represent a compelling pathway for sustainable hydrogen production, directly converting solar energy into chemical fuels. While alkaline systems have achieved state-of-the-art solar-to-hydrogen (STH) efficiencies above 20% using earth-abundant catalysts, acidic PEC architectures provide unique advantages for compact device integration, fast proton transport, and stable operation under highly dynamic solar conditions. Proton-exchange membrane (PEM)-based configurations enable high current densities, low gas crossover, and rapid ionic response, making them especially well-suited for intermittent, bias-free PEC operation, despite alkaline electrolysis being more technologically mature. A critical limitation of acidic PEC systems remains, the oxygen evolution reaction (OER), which currently relies on scarce and costly iridium catalysts, restricting scalability. Here, in this study, we report a series of low-iridium mixed-metal oxide catalysts synthesized via a surfactant-assisted borohydride reduction method. An optimized Ir 0.5 Ru 0.5 O x catalyst exhibits exceptional intrinsic activity (>400 A g –1 Ir at 1.55 V vs RHE) in 0.1 M HClO 4 and maintains stable operation for over 10 days in an integrated PEC flow-cell. Sustained hydrogen production is achieved at 1.65 V with a total iridium loading of only 0.1 mg cm –2 , substantially below commercial PEM benchmarks. These results demonstrate a viable pathway toward scalable, high-performance acidic PEC hydrogen technologies.

Acidic electrolysis↗
DOE OSTI2018

Parallel Integration and Chromosomal Expansion of Metabolic Pathways

Robust fermentation of biomass-derived sugars into bioproducts demands the reliable microbial expression of metabolic pathways. Plasmid-based expression systems may suffer from instability and result in highly variable titers, rates, and yields. An established mitigation approach, Chemical Induced Chromosomal Expansion (CIChE), expands a singly integrated pathway to plasmid-like copy numbers, while maintaining stability in the absence of antibiotic selection pressure. Here, we report Parallel Integration and Chromosomal Expansion (PIACE), extensions to CIChE that enable independent expansions of pathway components across multiple loci, use suicide vectors to achieve high-efficiency site-specific integration of sequence-validated multi-gene components, and introduce a heat-curable plasmid to obviate recA deletion post pathway expansion. We applied PIACE to stabilize an isopentenol pathway across three loci in E. coli DH1, and to then generate libraries of pathway component copy-number variants to screen for improved titers. Furthermore, polynomial regressor statistical modeling of the production screening data suggests that increasing copy numbers of all isopentenol pathway components would further improve titers.

09 BIOMASS FUELS↗
DOE OSTI2026

Integrating Maximum Entropy Production Theory and Machine Learning to Improve Global Evapotranspiration Modeling

Accurate estimation of terrestrial evapotranspiration (ET) is vital for understanding global water and energy cycles. However, current global ET estimations are not well constrained. This study introduces an integrated framework combining the Maximum Entropy Production (MEP) theory with Random Forest (RF) model to improve global ET estimation. Specifically, in contrast to direct ET estimation by the RF model, the integrated framework (MEP‐RF) trains to predict error of MEP‐simulated ET. MEP‐RF outperforms RF in spatiotemporal extrapolation. Attribution analysis with in situ observations reveals that the inputs of MEP are the most critical variables for the ET process, including net radiation, vegetated area, soil moisture, and surface temperature. We further drive MEP‐RF with global reanalysis and satellite data sets of these four inputs, yielding a global mean terrestrial ET of 548 mm/year, with 77% attributed to transpiration. The global ET increased at a rate of 0.85 mm/year per year during 2003–2021, primarily due to vegetation greening rather than rising temperature, while decreasing soil moisture led to decreasing regional ET. The integrated framework provides a novel approach for the estimation of global ET without the need for hard‐to‐obtain and thus uncertain inputs, such as wind speed, surface roughness, aerodynamic and canopy stomatal resistance. Therefore, MEP‐RF offers an independent method on existing global ET products. It represents a promising physically based approach that can be incorporated into Earth System Models to enhance water and energy cycle simulations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Prediction of plant complex traits via integration of multi-omics data

The formation of complex traits is the consequence of genotype and activities at multiple molecular levels. However, connecting genotypes and these activities to complex traits remains challenging. Here, we investigate whether integrating genomic, transcriptomic, and methylomic data can improve prediction for six Arabidopsis traits. We find that transcriptome- and methylome-based models have performances comparable to those of genome-based models. However, models built for flowering time using different omics data identify different benchmark genes. Nine additional genes identified as important for flowering time from our models are experimentally validated as regulating flowering. Gene contributions to flowering time prediction are accession-dependent and distinct genes contribute to trait prediction in different genotypes. Models integrating multi-omics data perform best and reveal known and additional gene interactions, extending knowledge about existing regulatory networks underlying flowering time determination. These results demonstrate the feasibility of revealing molecular mechanisms underlying complex traits through multi-omics data integration.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Optimal design and integration of decentralized electrochemical energy storage with renewables and fossil plants

Increasing renewable energy requires improving the electricity grid flexibility. Existing measures include power plant cycling and grid-level energy storage, but they incur high operational and investment costs. Using a systems modeling and optimization framework, we study the integration of electrochemical energy storage with individual power plants at various renewable penetration levels. Furthermore, our techno-economic analysis includes both Li-ion and NaS batteries to encompass different technology maturity levels. A California case-study indicates localized integration to be cost-effective for greater grid flexibility. Li-ion batteries can mitigate the residual demand fluctuations of small to medium-sized plants, while NaS batteries would be best-suited for larger storage with higher renewable penetration. Overall, the battery-enabled renewable integration could reduce the unmet grid demand by 75%, the renewable curtailment by 58%, and the CO 2 emission intensity by 16% while including the life cycle emissions of the battery and the renewable farm. Our scenario-based analysis also indicates that rather than replacing all fossil power plants, it is more economical to combine batteries and renewables with individual fossil plants to achieve a clean energy grid.

25 ENERGY STORAGE↗
DOE OSTI2017

Chapter 2: International Requirements for Large Integration of Renewable Energy Sources

Most European countries have concerns about the integration of large amounts of renewable energy sources (RES) into electric power systems, and this is currently a topic of growing interest. In January 2008, the European Commission published the 2020 package, which proposes committing the European Union to a 20% reduction in greenhouse gas emissions, to achieve a target of deriving 20% of the European Union's final energy consumption from renewable sources, and to achieve 20% improvement in energy efficiency both by the year 2020 [1]. Member states have different individual goals to meet these overall objectives, and they each need to provide a detailed roadmap describing how they will meet these legally binding targets [2]. At this time, RES are an indispensable part of the global energy mix, which has been partially motivated by the continuous increases in hydropower as well as the rapid expansion of wind and solar photovoltaic (PV). The International Energy Agency's 2012 edition of the World Energy Outlook stated that the rapid increases in RES integration are underpinned by falling technology costs as well as rising fossilfuel prices and carbon pricing, but RES integration is also encouraged by continued subsidies: from $88 billion globally in 2011 (compared to $523 billion in fossil-fuel subsidies in 2012 [3], with a share of $131 billion for electricity generation) to an estimated $240 billion in 2035 [4]. According to [3], in 2015 RES accounted for 22% of electricity generation, which was approximately the same level as gas and about one-half the level of coal.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2013

Phase space path-integral formulation of the above-threshold ionization

Atoms and molecules submitted to a strong laser field can emit electrons of high energies in the above-threshold ionization (ATI) process. This process finds a highly intuitive and also quantitative explanation in terms of Feynman's path integral and the concept of quantum orbits [P. Salieres et al., Science 292, 902 (2001)]. However, the connection with the Feynman path-integral formalism is explained only by intuition and analogy and within the so-called strong-field approximation (SFA). Using the phase space path-integral formalism we have obtained an exact result for the momentum-space matrix element of the total time-evolution operator. Applying this result to the ATI we show that the SFA and the so-called improved SFA are, respectively, the zeroth- and the first-order terms of the expansion in powers of the laser-free effective interaction of the electron with the rest of the atom (molecule). We have also presented the second-order term of this expansion which is responsible for the ATI with double scattering of the ionized electron.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

Three-manifold invariant from functional integration

We give a precise definition and produce a path-integral computation of the normalized partition function of the Abelian U(1) Chern-Simons field theory defined in a general closed oriented 3-manifold. We use the Deligne-Beilinson formalism, we sum over the inequivalent U(1) principal bundles over the manifold and, for each bundle, we integrate over the gauge orbits of the associated connection 1-forms. The result of the functional integration is compared with the Abelian U(1) Reshetikhin-Turaev surgery invariant.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

The Picard–Fuchs equations for complete hyperelliptic integrals of even order curves, and the actions of the generalized Neumann system

We consider a family of genus 2 hyperelliptic curves of even order and obtain explicitly the systems of 5 linear ordinary differential equations for periods of the corresponding Abelian integrals of first, second, and third kind, as functions of some parameters of the curves. The systems can be regarded as extensions of the well-studied Picard–Fuchs equations for periods of complete integrals of first and second kind on odd hyperelliptic curves. The periods we consider are linear combinations of the action variables of several integrable systems, in particular the generalized Neumann system with polynomial separable potentials. Thus the solutions of the extended Picard–Fuchs equations can be used to study various properties of the actions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Thermodynamics and structure of a two-dimensional electrolyte by integral equation theory

Monte Carlo simulations and integral equation theory were used to predict the thermodynamics and structure of a two-dimensional Coulomb fluid. We checked the possibility that integral equations reproduce Kosterlitz-Thouless and vapor-liquid phase transitions of the electrolyte and critical points. Integral equation theory results were compared to Monte Carlo data and the correctness of selected closure relations was assessed. Among selected closures hypernetted-chain approximation results matched computer simulation data best, but these equations unfortunately break down at temperatures well above the Kosterlitz-Thouless transition. The Kovalenko-Hirata closure produces results even at very low temperatures and densities, but no sign of phase transition was detected.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗