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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Co-design optimization of combined heat and power-based microgrids

With the emergent need for clean and reliable energy resources, hybrid energy systems, such as the microgrid, are widely adopted in the United States. A microgrid can consist of various distributed energy resources, for instance, combined heat and power (CHP) systems. Here, the CHP module is a distributed cogeneration technology that produces electricity and recaptures heat generated as a by-product. It is an energy-efficient technology converting heat that would otherwise be wasted to valuable thermal energy. For an optimal system configuration, this study develops a novel co-design optimization framework for CHP-based cogeneration microgrids. The framework provides the stakeholder with a method to optimize investments and attain resilient operations. The proposed co-design framework has a mixed integer programming (MIP) model that outputs decisions for both plant designs and operating controls. The microgrid considered in this study contains six components: the CHP, boiler, heat recovery unit, thermal storage system, power storage system, and photovoltaic plant. After solving the MIP model, the optimal design parameters of each component can be found to minimize the total installation cost of all components in the microgrid. Furthermore, the online costs from energy production, operation, maintenance, machine startup, and disruption-induced unsatisfied loads are minimized by solving the optimal control decisions for operations. Case studies based on designing a CHP-based microgrid with empirical data are conducted. Moreover, we consider both nominal and disruptive operational scenarios to validate the performance of the proposed co-design framework in terms of a cost-effective, resilient system.

42 ENGINEERING↗
DOE OSTI2021

Molten-salt-mediated carbon dioxide capture and superequilibrium utilization with ethane oxidative dehydrogenation

Existing CO 2 -mediated oxidative dehydrogenation (CO 2 -ODH) of ethane has yet to demonstrate >60% single-pass CO yield due to the intrinsic equilibrium limitations. We report a unique approach with mixed molten carbonates as a reaction medium for CO 2 -ODH, which strategically partitions the CO 2 -ODH reactions into gas and molten-salt phases and facilitates integrated CO 2 capture from power plant flue gases. An 89% CO yield was achieved at 770°C, doubling the equilibrium limitation of conventional CO 2 -ODH. The high CO yield in turn enhances ethylene formation. Further characterizations confirmed that molten-salt mediated ODH (MM-ODH) proceeds through a gas-phase cracking and molten-salt mediated reverse water-gas-shift reaction pathway. Based on this understanding, thermodynamic analysis and ab initio molecular dynamics simulations were conducted to develop general principles to optimize the molten-salt reaction medium. Process analyses confirm that MM-ODH has the potential to be significantly more efficient for CO 2 capture and utilization than conventional CO 2 -ODH.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Dual-Salt Electrolytes to Effectively Reduce Impedance Rise of High-Nickel Lithium-Ion Batteries

Simply mixing several lithium salts in one electrolyte to obtain blended salt electrolytes has been demonstrated as a promising strategy to formulate advanced electrolytes for lithium metal batteries (LMBs) and lithium-ion batteries (LIBs). In this study, we report the use of dual-salt electrolytes containing lithium hexafluorophosphate (LiPF6) and lithium difluorophosphate (LiDFP) in ethylene carbonate/ethyl methyl carbonate (EC/EMC) mixture and tested them in layered high-nickel LIB cells. LiNi 0.94 Co 0.06 O 2 was synthesized through a coprecipitation method and was used as a representative high-nickel cathode for the U.S. DOE realizing next-generation cathode (RNGC) deep dive program. The ionic conductivity of dual-salt electrolytes can be maintained by controlling the amount of LiDFP. Techniques including 1 H Nuclear Magnetic Resonance (NMR), X-ray photoelectron spectroscopy (XPS), inductively coupled plasma-mass spectrometry (ICP-MS), and differential voltage analysis (DVA) were used to understand the improved performance. Additionally, the multifaceted benefits of using the dual-salt electrolytes include (1) reduced transesterification, (2) formation of a stable cathode electrolyte interface, and (3) mitigation of cathode degradation at high voltages, especially stabilization of oxide particles during the H 2 <-> H 3 transformation.

25 ENERGY STORAGE↗
DOE OSTI2020

Dynamic Equivalence of Large-Scale Power Systems Based on Boundary Measurements

Parallel computing helped speed up many tasks that can be done independently. The advance in gaming industry did not produce a technology that helps the power industry to reduce the computation time for dynamic simulation in individual cases. To perform faster than real-time simulation for the purpose of predicting power system dynamic trajectory, power industry continues to struggle to reduce the system size and simulation time of large-scale power systems while keeping its dynamic behavior under various disturbances. There is also an acute need for real-time dynamic model reduction as more renewables enter the generation mix with dramatic changes in the generation outputs. All existing model reduction solutions are based on having access to a detailed dynamic model of the system. The system changes by the minutes, dynamic models are only updated annually. To solve this problem, wide-area measurements obtained by the phasor measurement unit (PMU) at the boundaries between the reduced system and the study system is used to represent the external area. An artificial neuro-fuzzy inference system (ANFIS) is established to perform the mapping of the measurement to the external equivalent model. Here the external area is regarded as a black-box. Model reduction studies are conducted on the Northeast Power Coordinating Council (NPCC) under various types of contingencies, by using a co-simulation approach between PSS/E and MATLAB. The results look very promising and will be discussed in this paper.

Tong, Ning↗
DOE OSTI2025

Bi‐Continuous W‐Rich Refractory High Entropy Alloy‐Cu Composite: Toward Material Innovation of Nuclear Reactor Coolant System

Abstract Refractory high‐entropy alloys (RHEAs) are considered promising candidate materials for next‐generation nuclear reactors due to their superior mechanical strength, irradiation resistance, and thermal stability at high temperatures. However, the significant positive heat of mixing between refractory alloying elements and Cu, commonly used in cooling systems, poses challenges in forming composite structures. This study addresses the issue using a liquid metal dealloying (LMD) process. A precursor alloy (WTaVTi) with a directional dendrite‐interdendrite structure is fabricated and reacted with molten Cu at 1200 °C for 96 h. This approach produced a RHEA‐Cu composite with a stable interface between RHEA (W 31.5 Ta 30.9 V 21.4 Ti 14.3 ) and Cu, featuring a spontaneously formed W‐rich interlayer that enhances interfacial bonding. The composite showed excellent irradiation resistance, with 30% less swelling under α‐ion irradiation than pure W. It also exhibited low thermal conductivity at room temperature, but reached ≈120 W m −1 ·K −1 at ≈650 °C, surpassing pure W. This temperature‐dependent rise in κ, with a positive gradient of +0.075 W m −1 ·K − 2 , is attributed to decreasing diffuse mismatch at elevated temperatures. The large‐scale reaction and stable microstructure achieved through LMD process highlight its industrial potential. This work offers a strategy for developing high‐performance materials by combining RHEA's radiation resistance with Cu's thermal conductivity for extreme environments.

Chemistry↗
DOE OSTI2024

Thermal Property Modeling and Assessment of the Physical Properties of FLiNaK

Here, the thermodynamic properties of the LiF–NaF–KF system and its subsystems were re-evaluated using the CALPHAD method, focusing on the deviations from ideality in the heat capacity [C p (T)] of mixtures, temperature-dependence of mixing enthalpies (Δ mix H), vapor pressures of mixtures, and enthalpies of fusion (ΔH fus ) using reported values and measurements. The results of this work confirmed a pseudoternary eutectic at 732.9 K and 46.5LiF–11.5NaF–42KF mol % (FLiNaK) with determined Cp(T) = 69.822 + 0.000679T + 2,137,152T –2 J mol –1 K –1 (732.9 < T < 1200 K) and ΔH fus = 18,051 J mol –1 in good agreement to the experimental values. The resulting accurate thermodynamic representation can be used to find relevant excess thermochemical properties in the whole pseudoternary space and provide insights into their composition and temperature dependence. A detailed evaluation of select thermophysical properties was also conducted to determine recommended density, thermal diffusivity, thermal conductivity, vapor pressures, and boiling point with calculated uncertainties over the temperature range of interest for FLiNaK–salt energy applications.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Protocols for x-ray transient grating pump/optical probe experiments at x-ray free electron lasers

Abstract Transient grating spectroscopy is a specialized application of the four-wave-mixing methodology and constitutes a versatile technique for investigating the dynamics of vibrational, magnetic and electronic degrees of freedom of matter in a background-free fashion. Recent developments in free-electron laser sources have enabled the extension of this technique into the extreme ultraviolet range. Ongoing efforts to expand transient grating spectroscopy into the x-ray regime promise numerous advantages: (1) substantial penetration depths that allow for probing bulk material properties, (2) element specificity via specific core-excited states, and (3) short wavelengths that allow for excitation gratings with higher momentum transfer and improved spatial resolution. In this study, we comprehensively outline the procedures for conducting x-ray transient grating pump/optical probe experiment. The process encompasses the design and alignment of the experimental setup, as well as the subsequent steps involved in data acquisition and analysis. This paper is intended as a comprehensive guide for researchers interested in implementing x-ray transient grating spectroscopy, providing valuable insights into the intricacies of the experimental workflow required for this novel technique. Furthermore, we discuss the potential for extending this methodology to an x-ray pump/x-ray probe scheme, envisioning a future direction that holds promise for enhancing the capabilities and scope of x-ray transient grating spectroscopy, opening new opportunities for studying ultrafast processes with unprecedented temporal and spatial resolutions.

Optics↗
DOE OSTI2023

Plug & play directed evolution of proteins with gradient-based discrete MCMC

Abstract A long-standing goal of machine-learning-based protein engineering is to accelerate the discovery of novel mutations that improve the function of a known protein. We introduce a sampling framework for evolving proteins in silico that supports mixing and matching a variety of unsupervised models, such as protein language models, and supervised models that predict protein function from sequence. By composing these models, we aim to improve our ability to evaluate unseen mutations and constrain search to regions of sequence space likely to contain functional proteins. Our framework achieves this without any model fine-tuning or re-training by constructing a product of experts distribution directly in discrete protein space. Instead of resorting to brute force search or random sampling, which is typical of classic directed evolution, we introduce a fast Markov chain Monte Carlo sampler that uses gradients to propose promising mutations. We conduct in silico directed evolution experiments on wide fitness landscapes and across a range of different pre-trained unsupervised models, including a 650 M parameter protein language model. Our results demonstrate an ability to efficiently discover variants with high evolutionary likelihood as well as estimated activity multiple mutations away from a wild type protein, suggesting our sampler provides a practical and effective new paradigm for machine-learning-based protein engineering.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

The Portable Ice Nucleation Experiment (PINE): a new online instrument for laboratory studies and automated long-term field observations of ice-nucleating particles

Atmospheric ice-nucleating particles (INPs) play an important role in determining the phase of clouds, which affects their albedo and lifetime. A lack of data on the spatial and temporal variation of INPs around the globe limits our predictive capacity and understanding of clouds containing ice. Automated instrumentation that can robustly measure INP concentrations across the full range of tropospheric temperatures is needed in order to address this knowledge gap. In this study, we demonstrate the functionality and capacity of the new Portable Ice Nucleation Experiment (PINE) to study ice nucleation processes and to measure INP concentrations under conditions pertinent for mixed-phase clouds, with temperatures from about -10 to about -40°C. PINE is a cloud expansion chamber which avoids frost formation on the cold walls and thereby omits frost fragmentation and related background ice signals during the operation. The development, working principle and treatment of data for the PINE instrument is discussed in detail. We present laboratory-based tests where PINE measurements were compared with those from the established AIDA (Aerosol Interaction and Dynamics in the Atmosphere) cloud chamber. Within experimental uncertainties, PINE agreed with AIDA for homogeneous freezing of pure water droplets and the immersion freezing activity of mineral aerosols. Results from a first field campaign conducted at the Atmospheric Radiation Measurement (ARM) Southern Great Plains (SGP) observatory in Oklahoma, USA, from 1 October to 14 November 2019 with the latest PINE design (a commercially available PINE chamber) are also shown, demonstrating PINE's ability to make automated field measurements of INP concentrations at a time resolution of about 8 min with continuous temperature scans for INP measurements between -10 and -30°C. During this field campaign, PINE was continuously operated for 45 d in a fully automated and semi-autonomous way, demonstrating the capability of this new instrument to also be used for longer-term field measurements and INP monitoring activities in observatories.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Experimental results of embedded phase change material capsules for increasing the performance of a wrapped heat pump water heater

Herein, to enhance the capacity of heat pump water heaters (HPWHs), high energy density phase change material (PCM) was used in two experimentally tested HPWH prototypes. Preliminary findings showed that in the PCM, stored thermal potential energy could be effectively converted into sensible heat in the water over a slight temperature difference, with the goal of increasing the capacity of hot water above a desired cut-off temperature. This exchange of energy results in an increased amount of hot water necessary for mixing at the location utilized by the consumer. It was also found that for a wrapped HPWH, there was an average increase of 27.7% in the capacity when 7.6 L of novel PCM filled spherical capsules were added to a 22.7 L tank downstream of the HPWH. In the second design (Beta), PCM capsules were immersed into the tank with a cylindrical geometry, and the UEF was increased by 5.5% over the baseline HPWH test result. As for the Beta design, heat loss was reduced significantly compared to a typical HPWH and the Alpha design. Food-grade PCMs were selected as appropriate. The novel encapsulation design increased the effective conductivity inside the capsule by adding metal fins.

42 ENGINEERING↗
DOE OSTI2026

Covalency of M–N Bonds in Isomorphous Lanthanide and Actinide 5-(2-Pyridyl)-1H-tetrazolate Complexes

Experimental and computational analyses of [M(pdtz) 3 (H 2 O) 3 ]·3.5H 2 O (M 3+ = Pu 3+ −Cm 3+ , La 3+ −Nd 3+ , and Sm 3+ −Ho 3+ , pdtz− = 5-(2-pyridyl)-1H-tetrazolate) were conducted to understand potential differences in bonding between lanthanide and actinide complexes with a N-donor ligand. Structural analyses show that the An−N bond distances in the Pu 3+ , Am 3+ , and Cm 3+ complexes are within error of one another. Whereas in the lanthanide series, there is a nearly linear decrease in the Ln−N bond lengths from La 3+ to Ho 3+ (excluding Pm 3+ ). The An−N bond lengths are ∼0.015 Å shorter than their similarly-sized lanthanide analogs, in agreement with computational results that suggest greater covalent character in these bonds versus those with lanthanides. QTAIM analysis indicates that the An−N orbital mixing remains essentially unchanged from Pu 3+ to Cm 3+ , consistent with the nearly identical An−N bond lengths. However, upon deconvolution of the NLMOs into orbital compositions, the metal orbital contributions to An−N bonding decreases slightly overall wherein the 6d involvement remains constant, 7s involvement slightly increases, and 5f participation decreases. The molecular orbital energy diagram indicates that energy degeneracy between the 5f metal and 2p ligand orbitals increases from Pu 3+ to Cm 3+ and counteracts the contraction of the 5f orbtials. Together with prior reports of decreasing energy degeneracy between 5f and 3p orbitals from Np 3+ to Cf 3+ , these observations provide guidance on understanding how chemical bonding evolves in the actinide series.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Hybridization effect on the x-ray absorption spectra for actinide materials: Application to PuB 4

Studying the local moment and 5 f -electron occupations sheds insight into the electronic behavior in actinide materials. X-ray absorption spectroscopy (XAS) has been a powerful tool to reveal the valence electronic structure when assisted with theoretical calculations. However, the analysis currently taken in the community on the branching ratio of the XAS spectra generally does not account for the hybridization effects between local f orbitals and conduction states. In this paper, we discuss an approach which employs the density functional theory plus Gutzwiller rotationally invariant slave boson method to obtain a local Hamiltonian for the single-impurity Anderson model, and calculates the XAS spectra by the exact diagonalization (ED) method. A customized numerical routine was implemented for the ED XAS part of the calculation. By applying this technique to the recently discovered 5 f -electron topological Kondo insulator Pu B 4 , we determined the signature of 5 f -electronic correlation effects in the theoretical x-ray spectra. Furthermore, we found that the Pu 5 f - 6 d hybridization effect provides an extra channel to mix the j = 5 / 2 and 7 / 2 orbitals in the 5 f valence. As a consequence, the resulting electron occupation number and spin-orbit coupling strength deviate from the intermediate-coupling regime.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Post-Closure Report for Closed Resource Conservation and Recovery Act Corrective Action Units, Nevada National Security Site, Nevada (CY2021)

This report serves as the combined annual report for post-closure activities in compliance with the requirements listed in Resource Conservation and Recovery Act (RCRA) Permit Number NEV HW0101 associated with the following closed corrective action units (CAUs): CAU 90, Area 2 Bitcutter Containment, CAU 91, Area 3 U-3fi Injection Well, CAU 92, Area 6 Decon Pond Facility, CAU 110, Area 3 WMD U-3ax/bl Crater, CAU 111, Area 5 WMD Retired Mixed Waste Pits, and CAU 112, Area 23 Hazardous Waste Trenches. This report covers calendar year 2021. The post-closure requirements for these sites are described in RCRA Permit NEV HW0101 and are summarized in each CAU-specific section of this report. The results of the inspections, a summary of maintenance activities, and an evaluation of monitoring data are presented in this report. This report will address all monitoring requirements noted in the RCRA Permit NEV HW0101, except groundwater monitoring. Groundwater monitoring is documented in the Nevada National Security Site Data Report: Groundwater Monitoring Program Area 5 Radioactive Waste Management Site. All required inspections, maintenance, and monitoring were conducted in accordance with the post-closure requirements of the permit. Revision 6 of RCRA Permit NEV HW0101 was issued effective December 10, 2015, and remained in effect until December 10, 2020. At the time of this report submittal, the new RCRA permit application was in review.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Microstructural Insights into Performance Loss of High-Voltage Spinel Cathodes for Lithium-ion Batteries

Spinel-structured LiNi x Mn 2-x O 4 (LNMO), with low-cost earth-abundant constituents, is a promising high-voltage cathode material for lithium-ion batteries. Even though extensive electrochemical investigations have been conducted on these materials, few studies have explored correlations between their loss in performance and associated changes in microstructure. Here, down to the atomic scale, the structural evolution of these materials is investigated upon the progressive cycling of lithium-ion cells. Transgranular cracking is revealed to be a key feature during cycling; this cracking is initiated at the particle surface and leads to the penetration of electrolytes along the crack path, thereby increasing particle exposure to the electrolyte. The lattice structure on the crack surface shows spatial variances, featuring a top layer of rock-salt, a sublayer of a Mn 3 O 4 -like arrangement, and then a mixed-cation region adjacent to the bulk lattice. The transgranular cracking, along with the emergence of local lattice distortion, becomes more evident with extended cycling. Further, phase transformation at primary particle surfaces and void formation through vacancy condensation is found in the cycled samples. All these features collectively contribute to the performance degradation of the battery cells during electrochemical cycling.

25 ENERGY STORAGE↗
DOE OSTI2026

Shear-free, inhomogeneous turbulence in a stably stratified fluid

High-resolution large eddy simulations are conducted of locally forced, shear-free turbulence in the presence of an initially sharp density interface. The simulations are reminiscent of oscillating grid turbulence experiments used to isolate the effect of turbulent diffusion and entrainment from background shear. By simulating such a flow we avoid common challenges of the experiments such as secondary-flow contamination due to sidewall effects and the inevitable interaction of the stratifying agent and forcing region. To address the latter concern, we add a heating term (potential energy sink) to the governing equations in the forcing layer, thereby preventing a heat flux through the source region. This modification sets up a continuous stratification in the mixed layer that is often assumed to be negligible in experiments. Despite this difference, we are able to make meaningful comparisons in terms of the overall entrainment rate, which varies as a power law with a turbulent Richardson number. Two exponents, −2 and −1, are measured depending on the definition of the Richardson number and entrainment rate used. The definition leading to −1 is consistent with most experiments, and we argue it is the superior choice if one is able to measure the relevant quantities. We also verify the self-similar scaling of turbulence velocity and length scales in the homogeneous fluid and propose ‘inner’ and ‘outer’ scalings for the stratified cases based on a local Froude number. The detailed scaling results are useful for turbulence model validation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

DME-Propane Blends Ignition Experiments and Modeling for Heavy-Duty Mixing Controlled Compression Engines

A blend of dimethyl ether (DME) and propane (C3H8) is being studied in a shock tube at heavy-duty engine conditions at 110 bar. Due to its intrinsic combustion properties, DME/propane blend can potentially replace diesel in mixing controlled compression ignition engines. A blend of DME/propane can reduce emissions in mixing controlled compression ignition in heavy-duty engines through modifications, which require simulations using a high-fidelity chemical kinetics model that can accurately predict the chemistry of the blend. An essential aspect of testing the chemical kinetics model is doing baseline fundamental chemistry studies on neat DME and propane, which include ignition delay time measurements. In this work, using a high-pressure shock tube, ignition delay times were gathered for DME/Propane blends at 110 bar diluted with AR to test chemical kinetic models published in the literature. These models include Aramco 3.0, NUIG V1.1, C3mech V3.3, and Dames et al. Comparisons with the experimental IDTs and models were conducted, and general agreement was observed. A sensitivity analysis was conducted, and important reactions were outlined.

Mohammed, Zuhayr Pasha [University of Central Flor↗
DOE OSTI2020

Outcomes of the DOE Workshop on Atmospheric Challenges for the Wind Energy Industry

The U.S. Department of Energy-funded Mesoscale-to-Microscale Coupling (MMC) project team planned and conducted a virtual Workshop on Atmospheric Challenges for the Wind Energy Industry on October 19 and 20, 2020. The goal of the workshop was to forge a dialog with the community, including industry representatives, on how modeling tools are currently being used, the present active atmospheric modeling research in support of wind energy, and required advancements in capabilities and technology to continue to advance wind energy deployment. The workshop was planned in collaboration with an industry advisory panel that included representatives from wind power plant developers, turbine manufacturers, and companies that provide resource assessment and forecasting services. The format of the workshop included panels from government research sponsors, visionaries from industry, and mixed panels of researchers discussing research status and needs. A shared keynote presentation from the Technical University of Denmark experts anchored the second day of the workshop. An emphasis was placed on understanding the research needs in the offshore environment. In addition, breakout opportunities were provided each day. On the first day, the breakout discussions addressed predesigned questions configured to elicit participants’ thoughts on needed research directions. The second-day breakouts treated three important technical topics through a combination of presentations and group conversations. Each workshop participant chose their breakout preference from among downscaling details, modeling for turbines, and using artificial intelligence for atmospheric modeling. The discussions were robust and productive. The outcomes of the workshop include archiving a series of recommendations from industry and the research community on research directions required to further advance wind energy deployment. Discussions confirmed the need for high-fidelity modeling but that there are specific areas of applicability and other areas where the time and cost of computation is prohibitive. In those cases, the high-fidelity models can inform low-order models that are more practical for real-time or widely deployed applications. Industry must consider the financial cost of performing more expensive modeling approaches, but industry engineers and researchers are using these approaches where there appears to be a return on investment. An emerging type of low-order model is based on machine learning (ML). Participants confirmed that there are many atmospheric phenomena that need to be modeled better, including low-level jets, cold air outbreaks, land-sea induced circulations, diurnal variability, thin stable boundary layers, dynamic changes such as from frontal passage, interaction of wakes and blockage, and more. For the offshore environment, there is wide agreement that some level of ocean-wave-atmospheric coupling is necessary to capture variations in rotor-level winds needed to plan and operate offshore wind plants. Another recurring recommendation is that more observations are needed, particularly for the offshore environment. Those observations should consider the needs for model improvement, both for physically based models and for ML models. Observations must capture atmospheric profiles of variables that are important to understanding and modeling atmospheric and oceanic phenomena that impact boundary layer winds. Models must be validated with data and the uncertainty quantified, particularly those that are sensitive to initial and boundary conditions. Finally, a repeated request was to consider the holistic needs of hybrid plants of wind, solar, and storage resources because those types of plants are likely to be the wave of the future. In addition, industry wishes to understand impacts of the resource under a changing climate for long-term planning.

17 WIND ENERGY↗