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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Solute clustering in polycrystals: Unveiling the interplay of grain boundary junction and long-range solute attraction effects

Spectral analysis of local atomic environments has become a powerful tool for studying solute atom segregation and interactions at grain boundaries in nanocrystalline alloys. When applied to individual grain boundaries, the spectral analysis has shown that solute-solute interaction can be either attractive or repulsive, with long-range relative attraction enhancing the likelihood for solute atoms to begin clustering. In this article, we combine this analysis with a new grain-boundary structure descriptor based on grain-boundary atom coordination, to investigate the impact of grain-boundary junctions on solute atom segregation in polycrystals. Specifically, we systematically characterize the tendency of solute clusters to begin forming at various types of ordinary grain boundaries, triple junctions, and high-order junctions in Ag polycrystals containing either Ni or Cu solute atoms. Our findings demonstrate that the formation of solute clusters at grain boundaries is primarily driven by long-range relative solute attraction, rather than short-range solute-solute interactions. Furthermore, this effect is most pronounced near grain-boundary junctions. Our study highlights the multiscale nature of solute segregation at crystalline interfaces and provides new insights into the complex phenomena governing heterogeneous solute segregation in grain-boundary networks.

Grain-boundary junction↗
DOE OSTI2023

A Perturbative Solution for Nonlinear Stratified Upwelling over a Frictional Slope

Abstract A perturbative solution of simplified primitive equations for nonlinear weakly stratified upwelling over a frictional slope is found that resolves the vertical structure of velocity fields and can satisfy Ertel’s potential vorticity conservation in the stratified inviscid interior. The solution uses assumptions consistent with the model proposed by Lentz and Chapman, including a steady-state, constant cross-shore density gradient, no alongshore gradients, laterally inviscid, and consideration of cross-shore advection of alongshore momentum. The solution resolves the vertical structure of velocity fields (including subsurface maxima of compensational flow, not resolved by Lentz and Chapman) and can satisfy Ertel’s potential vorticity conservation in the stratified inviscid interior. The dynamics are similar to Lentz and Chapman; bottom stress balances alongshore wind stress in a homogeneous density ocean and is replaced by nonlinear cross-shore transport of alongshore momentum as the Burger number (S=αN/f, whereα,N, andfare the bottom slope, buoyancy frequency, Coriolis frequency, respectively) increases. When the solution uses the empirical relation between cross-shore and vertical density gradients proposed by Lentz and Chapman, vorticity conservation is not satisfied and the nonlinear momentum transport estimated by the solution linearly increases withS, asymptotically matching Lentz and Chapman forS< 1. When the solution conserves interior potential vorticity, the momentum transport is proportional toS 2 forS< 1 and is in better agreement with numerical simulations.

Oceanography↗
DOE OSTI2022

Local atomic environment analysis of short and long-range solute-solute interactions in a symmetric tilt grain boundary

We develop an efficient molecular-statics algorithm for predicting local solute-solute interaction effects on grain-boundary segregation. This algorithm is applied to the segregation and interaction of Ni and Cu solutes in a Σ9 (221) symmetric tilt grain boundary in Ag. It is found that the strength of interaction between two solutes directly correlates with the change of average segregation energy in the local atomic environment of a fixed grain-boundary solute. It is shown that local interaction effects at grain boundaries can be either attractive or repulsive wherein long-range attractive effects increase the propensity for solute cluster nucleation. This study underscores the atomic nature of grain-boundary solute segregation and provides a tool that could yield meaningful insight into heterogeneous solute segregation phenomena in polycrystalline alloys beyond their dilute limit.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A first principles approach for determining solute effect on electrical resistivity of Aluminum solid solution

There are no general approaches for predicting the effect of solutes on electrical resistivity changes in aluminum (Al) solid solutions. Here, we introduce a first principles-based approach for predicting temperature-dependent electrical resistivity of Al solid solutions. A combination of electronic structure methods was applied to calculate electronic scattering effects on chemical disorder and temperature induced atomic vibrations or phonons. Our calculations are validated by contrasting experimental resistivity measurements for two elements in Al solid solution: at 0.3 at. % concentration, Sn (an sp-valence solute) increases the residual resistivity by 0.2 μΩ·m, whereas Zr (a d-valence solute) causes a 2.5 μΩ·m increase. This trend may deviate for solute elements in Al that form semiconductors in pure state, like Si. Our findings provide an understanding of the role of valence electron character of solute atoms in determining electrical resistivity of Al alloys.

Samolyuk, German [ORNL] (ORCID:0000000168778255)↗
DOE OSTI2024

Cost-Benefit Analysis For Indonesia Building Sector: Whole-Building Cooling Solutions

The Net Zero World (NZW) Initiative Collaborative Work Program with the Government of Indonesia (GoI) includes technical assistance and investment mobilization facilitation to accelerate deployment of energy efficiency technologies and solutions for the building sector. A February 2023 U.S.–Indonesia Joint Workshop on Decarbonizing the Building Sector yielded a NZW Indonesia Building Decarbonization Working Group (NZW IBDWG) with four sub-working groups (SWG): SWG-A National Center, SWG-B Capacity Building, SWG-C Investment and Financing, and SWG-D Pilot Projects. Technical analysis of whole-building cooling solutions for tropical climates of Indonesia was conducted by SWG-A to quantify energy savings, carbon dioxide reductions, and comfort improvements offered by 12 passive or low-energy cooling strategies: ceiling fans with and without thermostat setbacks; cool roofs; cool walls; exterior awnings; exterior shades; interior shades; insulated roofs; insulated walls; low-e windows; solar window films; and natural ventilation. Leveraging the results from SWG-A, cost-benefit analysis (CBA) was conducted by SWG-C to assess the consumer and national costs and impacts associated with these 12 cooling solutions. The evaluation involved estimating life-cycle costs (LCC), payback period (PBP), net present values (NPV), annual electricity burden change for low-income households, and reduced national annual power-sector generation demand by 2030, 2040, 2050, and 2060. This evaluation can help guide Indonesia’s Just Energy Transition Partnership (JETP) investments in policies and programs to advance research, development, deployment, and commercial adoption (RDDCA) of efficient residential building sector cooling technologies and solutions in Indonesia. Four key energy conservation measures (ECM) have been identified to reduce air-conditioning (AC) energy demand in single-family housing in Indonesia: ceiling fan with temperature setback (to 28.1 °Celcius from 25 °C); insulated walls; insulated roof; and cool roof. This study found that low-income households with AC installations in Indonesia currently face a high energy cost burden of approximately 10%. However, by implementing a ceiling fan with temperature setback, this burden could decrease to 2.5% today and further reduce to 1.3% by the year 2060. The PBP for a ceiling fan with temperature setback is one year, indicating one of the lowest LCC and best NPV. In the planned upcoming phase of CBA, a series of building cooling improvement scenarios can be further defined, incorporating more than one ECM in combination with socio-economic factors evaluated in the initial CBA phase. Additionally, the analysis of ECM effects in multifamily housing can be expanded. This broader national analysis aims to encompass a holistic and comprehensive system-level perspective, including factors such as avoided power sector infrastructure investments, domestic job creation, domestic manufacturing job creation, and gross domestic product (GDP) growth.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Solid solutions limited by grain-boundary solute clustering in ultrafine-grained alloys

Immiscible Ag-Cu alloys exhibit complex behavior due to varying Cu solid solubilities reported under equilibrium and metastable conditions. In ultrafine-grained alloys, these limits are further complicated by a high fraction of grain boundaries, where solute atoms tend to segregate and, in some cases, form clusters. Here, this study investigates the influence of Cu solute segregation and clustering on solid-solution limits in ultrafine-grained Ag-Cu alloys synthesized by magnetron sputtering with varying Cu content. X-ray diffraction peak shifts reveal a solid-solution concentration plateau for Cu contents from 4.9 to 11.7 at %, in contrast to the peak shifts predicted by density-functional theory for Ag-Cu alloys. Scanning transmission electron microscopy further reveals limited solid solubility and the formation of numerous Cu-rich clusters at grain boundaries. Atomistic simulations demonstrate that such limited solubility does not arise from grain boundary segregation alone, but only when strong solute-solute interactions promote the formation of grain-boundary Cu solute clusters.

Density-functional theory↗
DOE OSTI2023

Investigation of Theoretical Solutions to a Bottom-Raised Oscillating Surge Wave Energy Converter (OSWEC) Through Experimental and Parametric Studies

Experiments were conducted on a wave tank model of a bottom raised oscillating surge wave energy converter (OSWEC) model in regular waves. The OSWEC model shape was a thin rectangular flap, which was allowed to pitch in response to incident waves about a hinge located at the intersection of the flap and the top of the supporting foundation. Torsion springs were added to the hinge in order to position the pitch natural frequency at the center of the wave frequency range of the wave maker. The flap motion as well as the loads at the base of the foundation were measured. The OSWEC was modeled analytically using elliptic functions in order to obtain closed form expressions for added mass and radiation damping coefficients, along with the excitation force and torque. These formulations were derived and reported in a previous publication by the authors. While analytical predictions of the foundation loads agree very well with experiments, large discrepancies are seen in the pitch response close to resonance. These differences are analyzed by conducting a sensitivity study, in which system parameters, including damping and added mass values, are varied. The likely contributors to the differences between predictions and experiments are attributed to tank reflections, standing waves that can occur in long, narrow wave tanks, as well as the thin plate assumption employed in the analytical approach.

analytical↗
DOE OSTI2024

Near-Optimal Solutions for Day-Ahead Unit Commitment

Given the difficulty and the time pressure of solving unit commitment problems, near -optimal solutions (those with 0.1 or 0.001% optimality gaps) are often used in practice. The choice in which of the near -optimal solutions is used, however, is random. We investigate the impact of solution choice on the revenues obtained by generator owners across a variety of pricing schemes and problem instances.

market-clearing↗
DOE OSTI2023

ActiveBAS: A Low-cost, Scalable Control Solution for Grid-Interactive Small and Medium Sized Commercial Buildings

This project aims to develop and enhance a low-cost, highly scalable control solution for Small and Medium-Sized Commercial Buildings (SMCB), assess the business potential at multiple sites, and perform commercialization efforts. The technology can be applied to any buildings served by multiple units, with the benefits being greatest for open-spaced buildings, such as banks, retail stores, restaurants, and factories. This project aims to develop an affordable control solution for: 1) SMCB grid responsiveness, 2) reduction of GHG by changing unit operations, 3) greater reduction in utility costs, and 4) rapid adoption in the marketplace. The proposed technology will be built on a previously developed and demonstrated MPC solution. The minimal sensor requirement and less need of control expertise are the unique feature of the algorithm that leads to low capital and maintenance costs, and short installation and implementation time. These attributes contribute to low capital and maintenance costs, as well as a short installation and implementation time. However, these advantages come with a trade-off: increased difficulties and unreliability when applying traditional modeling and MPC control approaches due to limited information. This final report describes the modeling approaches developed and tested to overcome these challenges. It begins by outlining the modeling challenge posed by minimal sensor requirements, then delves into the proposed modeling approaches, which primarily involve system identification. Finally, preliminary test results for a simulation case study are presented.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

High Performing Inverted Flexible Perovskite Solar Cells via Solution Phase Deposition of Yttrium-Doped SnO 2 Directly on Perovskite

Solution processing of flexible perovskite solar cells (f-PSCs) provides an avenue for scalable, high-throughput printing of lightweight, scalable, and cost-effective flexible solar cells. However, the deposition of fully solution-processed metal oxide charge transport layers on perovskites has been limited by solvent incompatibilities and high processing temperatures for metal oxide nanoparticles. In this study, we present high-performance, inverted f-PSCs from the direct deposition of yttrium doped SnO 2 nanoparticles functionalized with acetate on top of perovskite as an ink in anhydrous ethanol via blade coating. Yttrium doping improved device performance by improving the charge extraction leading with a decreased series resistance leading to improvements in the open-circuit voltage and fill factor. Furthermore, the champion power conversion efficiency for 0.1 cm 2 devices increased from 14.3% for undoped SnO 2 to 18.2% with 2% Y:SnO 2 doping, which is unprecedented for f-PSCs on ITO-PET substrate employing SnO 2 as an ETL.

14 SOLAR ENERGY↗
DOE OSTI2025

Faster solutions to the interdiction defense problem using suboptimal solutions

The interdiction defense (ID) problem solves a defender-attacker-defender model where the defender and attacker share the same set of components to harden and target. Here, we build upon the best response intersection (BRI) algorithm by developing the BRI with suboptimal solutions (BRI-SS) algorithm to solve the ID problem. The BRI-SS algorithm utilizes off-the-shelf optimization solvers that return suboptimal solutions at no additional computation cost. We derive novel cuts from suboptimal solutions, reducing the number of iterations required for the algorithm to converge while maintaining optimality guarantees. We also present a heuristic that utilizes all obtained suboptimal solutions to select the next defense to evaluate at each iteration. We perform computational experiments applied to power grid interdiction on standard test cases. Our results demonstrate that the BRI-SS algorithm consistently outperforms the BRI algorithm across all test cases.

Computer science↗
DOE OSTI2023

Important Factors for the Reliable and Reproducible Preparation of Non-aqueous Electrolyte Solutions for Lithium Batteries

Electrolyte solutions play a crucial role in rechargeable lithium batteries. Driven by an ever-increasing demand for better batteries, more and more stringent performance requirements are being asked of electrolytes. This demand to achieve electrolytes beyond the state-of-the-art has driven an increasing number of publications over the past decade. Nevertheless, a detailed description of electrolyte preparation is frequently missing when reporting new electrolytes for batteries, creating a barrier for others to reproduce important findings. In addition, false or misleading information in a paper may result from unintentional inaccuracies during the electrolyte preparation process. This article highlights important factors for the reliable and reproducible preparation of non-aqueous electrolyte solutions for lithium batteries, with the aim of encouraging researchers to follow more rigorous reporting standards.

Cao, Xia↗
DOE OSTI2023

Exploring the impact of ions on oxygen K-edge X-ray absorption spectroscopy in NaCl solution using the GW-Bethe-Salpeter-equation approach

X-ray absorption spectroscopy (XAS) is a powerful experimental tool to probe the local structure in materials with the core hole excitations. Here, the oxygen K-edge XAS spectra of the NaCl solution and pure water are computed by using a recently developed GW-Bethe-Salpeter equation approach, based on configurations modeled by path-integral molecular dynamics with the deep-learning technique. The neural network is trained on ab initio data obtained with strongly constrained and appropriately normed density functional theory. The observed changes in the XAS features of the NaCl solution, compared to those of pure water, are in good agreement between experimental and theoretical results. We provided detailed explanations for these spectral changes that occur when NaCl is solvated in pure water. Specifically, the presence of solvating ion pairs leads to localization of electron-hole excitons. As a result, our theoretical XAS results support the theory that the effects of the solvating ions on the H-bond network are mainly confined within the first hydration shell of ions, however beyond the shell the arrangement of water molecules remains to be comparable to that observed in pure water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Hydrothermal solution calorimetry in acidic aqueous solutions and revisiting the standard partial molal thermodynamic properties of Nd 3+ from 25 to 300 °C

The mobility of rare earth elements (REE) can be predicted in aqueous fluids using geochemical modeling but the accuracy of these models strongly depends on the availability of robust thermodynamic properties for the REE aqueous species. The REE 3+ aqua ions are important in the derivation of the formation constants of all the major REE complexes including the chloride, sulfate, and fluoride species which predominate in many hydrothermal-magmatic systems. However, the thermodynamic properties of the REE 3+ aqua ions are still commonly derived from the Helgeson-Kirkham-Flowers (HKF) equation of state parameters tabulated several decades ago. The standard state thermodynamic properties at reference conditions (25 °C and 1bar) and their extrapolations to high temperature need to be verified, if not revised, based on hydrothermal experiments. In this study, the enthalpy of solution was measured for synthetic Nd hydroxide from 25 to 150 ºC to retrieve the standard partial molal thermodynamic properties of Nd 3+ as a function of temperature. The experiments were conducted in aqueous perchloric acid based solutions with starting pH of 2 and varying ionic strength (0.01 to 0.09 mol/kg NaClO 4 ). The standard partial molal enthalpy of formation (Δ f H°) of Nd 3+ derived from the experimental study displays differences of up to 10 kJ/mol compared to the enthalpy values derived from the HKF equation of state in the studied temperature range. These inaccuracies are resolved by adjusting the standard partial molal Gibbs energy of formation (Δ f G°) of Nd 3+ at 25 °C and 1 bar from -672.0 to -679.7 kJ/mol. The heat capacity function (C p °) derived between 25 and 150 ºC can be described by: C p ° = a 0 + a 1 ·T + a 2 ·T -2 , with a 0 = 1256, a 1 = -2.68, a 2 = -55.56·10 6 and T in Kelvin. A set of recommended thermodynamic properties is provided for the Nd 3+ aqua ions and corrections are provided for the chloride and fluoride species to remain internally consistent with the experimentally derived properties. These results allow predicting accurately the solubility of monazite between 25 and 300 ºC. Before these corrections, the properties for the Nd 3+ aqua ions derived from the HKF parameters resulted in up to ~1.5 orders of magnitude lower monazite solubility than determined experimentally. Here, a revision of the REE +3 aqua ions properties is necessary to accurately predict the mobility of REE in hydrothermal acidic solutions.

58 GEOSCIENCES↗
DOE OSTI2023

(Fe, Cr)(OH) 3 Coprecipitation in Solution and on Soil: Roles of Surface Functional Groups and Solution pH

The simultaneous precipitation of (Fe, Cr)(OH) 3 nanoparticles in solution (homogeneous) and on soil surfaces (heterogeneous), which controls Cr transport in soil and aquatic systems, was quantified for the first time in the presence of model surfaces, i.e., bare and natural organic matter (NOM)-coated SiO 2 and Al 2 O 3 . Various characterization techniques were combined to explore the surface-ion-precipitate interactions and the controlling mechanisms. (Fe, Cr)(OH) 3 accumulation on negatively charged SiO 2 was mainly governed by electrostatic interactions between hydrolyzed ion species or homogeneous (Fe, Cr)(OH) 3 and surfaces. The elevated pH through protonation of Al 2 O 3 surface hydroxyls resulted in higher Cr/Fe ratios in both homogeneous and heterogeneous coprecipitates. Here, due to ignorable NOM adsorption onto SiO 2 , the amounts of (Fe, Cr)(OH) 3 precipitates on bare/NOM-SiO 2 were similar; contrarily, attributed to favored NOM adsorption onto Al 2 O 3 and consequently carboxyl association with metal ions or (Fe, Cr)(OH) 3 nanoparticles, remarkably more heterogeneous precipitates harvested on NOM-Al 2 O 3 than bare-Al 2 O 3 . With the same solution supersaturation, the total amounts of homogeneous and heterogeneous precipitates were similar irrespective of the substrate type. With lower pH, decreased electrostatic forces between substrates and precipitates shifted (Fe, Cr)(OH) 3 distribution from heterogeneous to homogeneous phases. The quantitative knowledge of (Fe, Cr)(OH) 3 distribution and the controlling mechanisms can assist in better Cr sequestration in natural and engineered settings.

(Fe, Cr)(OH)3 distribution↗
DOE OSTI2024

Prediction of Redox Potentials for U, Np, Pu, and Am in Aqueous Solution

The redox properties of the actinides in aqueous solution are important for fuel production/reprocessing and understanding the environmental impact of nuclear waste. The redox potentials for U, Np, Pu, and Am in oxidation states from 0 up to VII (as appropriate) in aqueous solutions have been predicted at the density functional theory level with the B3LYP functional, Stuttgart small core pseudopotential basis sets for the actinides, and explicit (30H 2 O molecules)/implicit treatment of the aqueous solvent using the self-consistent reaction field COSMO and SMD approaches for the implicit solvation. The predictions of the structural parameters of clusters incorporating first and second solvation shells are consistent with the available experimental data., Our results are typically within 0.2 V of the available experimental data using two explicit solvation shells with an implicit solvent model. The use of the PW91 functional substantially improved the prediction of the Pu(VI/V) redox couple. The redox couples for An(VI/IV) and An(V/IV) which involve the addition of protons and removal of the actinyl oxygens led to slightly larger differences from experiment. Here, the An(IV/0) and An(III/0) couples were reliably predicted with our approach. Predictions of the unknown An(II/I) redox potentials were negative, consistent with expectations, and predictions for unknown An(VII/VI), An(III/II), and An(II/0) redox couples improve prior estimates.

Actinides↗
DOE OSTI2023

Assembling PNIPAM-Capped Gold Nanoparticles in Aqueous Solutions

Employing small-angle X-ray scattering (SAXS), we explore the conditions under which assembly of gold nanoparticles (AuNPs) grafted with the thermosensitive polymer poly(N-isopropylacrylamide) (PNIPAM) emerges. We find that short-range order assembly emerges by combining the addition of electrolytes or polyelectrolytes with raising the temperature of the suspensions above the lower-critical solution temperature (LCST) of PNIPAM. Our results show that the longer the PNIPAM chain is, the better organization in the assembled clusters. Interestingly, without added electrolytes, there is no evidence of AuNPs assembly as a function of temperature, although untethered PNIPAM is known to undergo a coil-to-globule transition above its LCST. This study demonstrates another approach to assembling potential thermosensitive nanostructures for devices by leveraging the unique properties of PNIPAM.

Nayak, Binay P↗