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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Simulation of the impact of particle recycling on the plasma in MPS-LD device based on the BOUT++ LPD module

A linear plasma device (LPD) module has been developed under the BOUT++ framework to simulate plasma transport in the MPS-LD. However, previously, the LPD module used a simplistic neutral particle model that only includes particle density and velocity, which prevents the full understanding of the plasma-neutrals interactions. In this work, we further optimize the neutral model by using a more complete neutral fluid model containing the continuity equation, momentum equation, and energy equation. The reactions such as charge exchange, excitation, and radiation collisions are included. Since the neutral particle source is mainly provided by particle recycling from the target, a particle recycling model is employed, which includes both fast reflection and slow thermal release. The upgraded LPD module is applied to simulate the argon (Ar) discharge experiment of MPS-LD, and the benchmark against experiment measurement and SOLPS-ITER simulation results are presented. Good agreements are obtained, showing the validation of the upgraded module. After that, the impact of particle recycling on Ar plasma is investigated. It is found that a higher recycling coefficient (R) promotes the achievement of high-density plasma at the target. In conclusion, the recycled Ar atoms change target plasma pressure as well as plasma-neutral collisions, which both contribute to plasma momentum loss, thus promoting the rollover of ion flux to the target.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Effects of Temperature on Flow Fouling of Smooth and Nonwetting Surfaces

Mineral fouling (scaling) of heat transfer surfaces is a pervasive problem in heat exchangers, chemical reactors, and other equipment in energy, environmental, and process industrial applications. Many of the applications involve dynamic flow of fluids with the impurity minerals and, furthermore, operate at elevated temperature. Strategies to mitigate fouling under these conditions are of much value in industrial applications. This paper presents a comparative study of temperature-dependent mineral fouling deposition on smooth surfaces and nonwetting superhydrophobic and lubricant-infused surfaces under dynamic flow conditions. The surfaces are represented in a unified manner using the viscosity ratio of the infused material within the porous asperities on a surface to that of the flowing fluid such that the spectrum of surfaces from superhydrophobic to smooth is captured by the range of viscosity ratios from 0 to ∞. Using a forced convection experimental setup, deposition of calcium sulfate on the surfaces is quantified in terms of asymptotic fouling resistance over a range of temperature, Reynolds number, and mineral foulant supersaturation. Through a systematic set of accelerated fouling experiments, an empirical relationship for the asymptotic fouling resistance is developed in terms of Reynolds number, foulant concentration, temperature, and surface type. The empirical model is validated with a comprehensive set of experimental data from this study as well as from the literature. Optimum nonwetting surface designs for minimizing fouling resistance compared to conventional smooth surfaces are developed as a function of temperature. The results of the study offer insight into the temperature-dependent fouling of surfaces under flow conditions and a rational design of fouling-resistant nonwetting surfaces that can be readily translated to practice.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Magnetic coupling between Fe(NO) spin probe ligands through diamagnetic Ni II , Pd II and Pt II tetrathiolate bridges

Reaction of the nitrosylated-iron metallodithiolate ligand, paramagnetic (NO)Fe(N 2 S 2 ), with [M(CH 3 CN) n ][BF 4 ] 2 salts (M = Ni II , Pd II , and Pt II ; n = 4 or 6) affords di-radical tri-metallic complexes in a stairstep type arrangement ([FeMFe] 2+ , M = Ni, Pd, and Pt), with the central group 10 metal held in a MS 4 square plane. These isostructural compounds have nearly identical ν(NO) stretching values, isomer shifts, and electrochemical properties, but vary in their magnetic properties. Despite the intramolecular Fe∙∙∙Fe distances of ca. 6 Å, antiferromagnetic coupling is observed between {Fe(NO)} 7 units as established by magnetic susceptibility, EPR, and DFT studies. The superexchange interaction through the thiolate sulfur and central metal atoms is on the order of Ni II < Pd II $\ll$ Pt II with exchange coupling constants (J) of -3, -23, and -124 cm -1 , consistent with increased covalency of the M–S bonds (3d < 4d < 5d). This trend is reproduced by DFT calculations with molecular orbital analysis providing insight into the origin of the enhancement in the exchange interaction. Specifically, the magnitude of the exchange interaction correlates surprisingly well with the energy difference between the HOMO and HOMO-1 orbitals of the triplet states, which is reflected in the central metal's contribution to these orbitals. These results demonstrate the ability of sulfur-dense metallodithiolate ligands to engender strong magnetic communication by virtue of their enhanced covalency and polarizability.

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

Toward first principles-based simulations of dense hydrogen

Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g., planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement fusion. There exists experimental data for the equation of state, conductivity, and Thomson scattering spectra. However, the analysis of the measurements at extreme pressures and temperatures typically involves additional model assumptions, which makes it difficult to assess the accuracy of the experimental data rigorously. On the other hand, theory and modeling have produced extensive collections of data. They originate from a very large variety of models and simulations including path integral Monte Carlo (PIMC) simulations, density functional theory (DFT), chemical models, machine-learned models, and combinations thereof. At the same time, each of these methods has fundamental limitations (fermion sign problem in PIMC, approximate exchange–correlation functionals of DFT, inconsistent interaction energy contributions in chemical models, etc.), so for some parameter ranges accurate predictions are difficult. Recently, a number of breakthroughs in first principles PIMC as well as in DFT simulations were achieved which are discussed in this review. Here we use these results to benchmark different simulation methods. We present an update of the hydrogen phase diagram at high pressures, the expected phase transitions, and thermodynamic properties including the equation of state and momentum distribution. Furthermore, we discuss available dynamic results for warm dense hydrogen, including the conductivity, dynamic structure factor, plasmon dispersion, imaginary-time structure, and density response functions. We conclude by outlining strategies to combine different simulations to achieve accurate theoretical predictions that are based on first principles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Involving the new generations in particle physics endeavours

Since 1984 INFN and University of Pisa scientists performing experiments at Fermilab have been running a two-month summer training program for Italian students at the lab. In 1984 the program involved only a few physics students from the University of Pisa, but it was later extended to other INFN groups and to engineering students. Since 2004 the program has been supported in part by the US Department of Energy (DOE) in the frame of an exchange agreement with INFN and has been run by the Cultural Association of Italians at Fermilab (CAIF). In 2007 the Sant’Anna School of Advanced Studies (Pisa) established an agreement with Fermilab to share the cost of four engineering students each year. In the almost 40 years of its history, the program has hosted at Fermilab approximately 550 Italian students from more than 20 Italian universities and from some non-Italian universities. In addition, in the years 2010-2019, with the support of the Italian National Institute of Astrophyics (INAF), the Italian Space Agency (ASI), and CAIF, 30 students were hosted in other US laboratories and universities. The Fermilab training programs spanned from data analysis to design and construction of particle detectors and accelerator components, R/D on superconductive elements, theory of accelerators, and analysis of astrophysical data. At the other US laboratories the offered training was on Space Science. In 2015 the University of Pisa endorsed the program as one of its own Summer Schools. The interns are enrolled as Pisa students for the duration of the internship. They are required to write summary reports published in the Fermilab and University of Pisa web pages. Upon positive evaluation by a University board, students are acknowledged 6 ECTS credits. The entire program is expected to expand further under CAIF management. An agreement has been signed between ASI and CAIF, for ASI to support yearly three two-months fellowships in US space science. In the following we inform on student recruiting, training programs, and final evaluation

Barzi, E.↗
DOE OSTI2024

Fluctuations in the entropy of Hawking radiation

We use the gravitational path integral (GPI) to compute the fluctuations of the Hawking radiation entropy around the Page curve in a two-dimensional model introduced by Penington Before the Page time, we find that δ S = e − S / 2 , where S is the black hole entropy. This result agrees with the Haar-averaged entropy fluctuations in a bipartite system. After the Page time, we find that δ S ∼ e − S , up to a prefactor that depends logarithmically on the width of the microcanonical energy window. This is not symmetric under exchange of subsystem sizes and so does not agree with the Haar average for a subsystem of fixed Hilbert space dimension. The discrepancy can be attributed to the fact that the black hole Hilbert space dimension is not fixed by the state preparation: even in a microcanonical ensemble with a top-hat smearing function, the GPI yields an additive fluctuation in the number of black hole states. This result, and the fact that the Page curve computed by the GPI is smooth, all point towards an ensemble interpretation of the GPI. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Gluon Sivers function from forward exclusive χ c 1 photoproduction on unpolarized protons

Exclusive production of a χ c 1 axial vector quarkonia in photon-proton scattering at high energies requires a C -odd t -channel exchange. In the limit of vanishing momentum transfer this occurs either via the exchange of a photon, the Primakoff process, where the spin of the proton does not change. For axial-vector meson production, as a consequence of the Landau-Yang theorem, the Primakoff cross section is finite as t → 0 . Alternatively, a C -odd spin dependent Odderon can be exchanged, which involves a spin flip of the proton. The resulting cross section is related to the square of the collinear trigluon correlator or the k ⊥ -moment of the gluon Sivers function. Using two models for the gluon Sivers function from the literature we compute the ratio of Sivers to Primakoff cross sections and the angular coefficient λ θ governing the angular distribution of the χ c 1 → J / ψ + γ decay as functions of x . We point out that these observables constrain the magnitude of the gluon Sivers function at small x which could be accessed in electron-proton scattering and ultraperipheral proton-proton and nucleus-proton collisions. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Resilient Microgrid Scheduling Considering Multi-Level Load Priorities

In this paper, we propose a novel resilient microgrid scheduling model considering the multi-level load priorities. The resiliency of the microgrid is guaranteed by quickly adjusting the output of committed local resources and shedding the loads with low priorities when the power supply from the main grid is interrupted. Considering the uncertainty of renewable energy resources and loads as well as exchanged power at PCC, the probability of successful islanding (PSI) is used to quantify the resiliency of electricity supply for various loads with different priorities. Then, the multi-level priorities are enforced through chance constrains. Results of numerical simulation validate the proposed resilient scheduling model. In addition, the impacts of resiliency requirement of loads with high priority on the resiliency of loads with low priority are analyzed as well.

Liu, Guodong↗
DOE OSTI2020

Comparison of Planar and Tubular Flow Field Plates for Proton Exchange Membrane Fuel Cells (PEMFCs) through Simulation

Proton exchange membrane fuel cells are excellent clean energy alternatives to current non-renewable energy sources. Bipolar plates are a key component of these fuel cells and directly responsible for their performance. Traditional bipolar plates are created in a planar form, but recent research has revealed a novel tubular design that performs similarly to conventional plates. Here, this study compares traditional planar designs with tubular ones. The finite element ANSYS software was used to determine and visualize velocity and pressure distributions of fluid flow through the bipolar plate channels.

25 ENERGY STORAGE↗
DOE OSTI2024

lanl-ansi/MG-RAVENS

The MG-RAVENS project with the DOE Office of Electricity Microgrid R&D Program is a project to develop a completely free, open-source data exchange standard (API) for the Department of Energy, targeted at software tools related to infrastructure modeling, particularly the modeling of microgrids and electric power distribution systems that are created with funding from the Microgrid R&D Program. This software produces formal definitions of an API, documentation, contains supporting functions for parsing, validating, etc., and will contain examples of workflows enabled by the developed API.

Fobes, David M↗
DOE OSTI2020

FY19 FES Theory Performance Target (Final Report)

Understanding the relevant turbulent transport mechanisms at the edge of a high-performance tokamak is essential for predicting and optimizing the H-mode pedestal structure in future burning plasma devices. Global electromagnetic gyrokinetic simulations will be performed based on representative experimental pedestal scenarios in order to clarify which instabilities are most important for each of the particle and heat transport channels. Edge transport modeling will be performed in order to estimate and bound the particle and heat sources—e.g., the ionization density source and the atomic energy loss channels due to ionization, charge exchange, and radiation. Comparisons will be made with data from the DIII-D, JET, C-Mod and NSTX or MAST experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Porin-Inspired Ionomers with sub-nm Gated Ion Channels for High Ion Conductivity and Selectivity (Final Project Report (2026))

The physiological functions of living systems heavily rely on biological ion channels, whose malfunction can lead to disease. These channels enable selective and regulated transport of water, ions, or small molecules across membranes. Analogously, ionomers used in energy conversion and storage technologies govern ion transport within membrane separators and catalyst binder layers. This DOE Office of Science Early CAREER project aimed to achieve molecular-level control over ionic conductivity and ion permselectivity by translating the functionalities of biological, gated ion channels into a novel class of ion-conducting polymers (ionomers) incorporating macrocyclic calix[4]arene-based repeat units. The overarching goal was to establish fundamental design principles and elucidate proton conduction mechanisms through strategic design of macrocyclic calix[4]arene-containing ionomers, with close relevance to energy conversion and storage devices, including proton exchange membrane fuel cells (PEMFCs). The project leveraged sub-nm-sized macrocyclic pores to facilitate exceptionally fast ion transport (beneficial to addressing sluggish ORR kinetics of PEMFC electrodes) and achieve functionalities of ionic diodes under applied electrochemical fields, beneficial for selective transport/separation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Improving Predictions of Spin-Crossover Complex Properties through DFT Calculations with a Local Hybrid Functional

We conducted a study on the performance of the local hybrid exchange-correlation functional PBE0r for a set of 95 experimentally-characterized iron spin crossover (SCO) complexes. The PBE0r functional is a variant of PBE0 where the exchange correction is restricted to on-site terms formulated within the basis of local orbitals. We determine the free parameters of the PBE0r functional against experimental data and other hybrid functionals. With a Hartree-Fock (HF) exchange factor of 4%, the PBE0r functional accurately reproduces the electronic and free energy trends predicted in prior DFT studies for these 95 complexes using the B3LYP functional. Larger values of HF exchange stabilize high-spin states. The PBE0r-predicted bond lengths tend to exceed the experimental bond lengths, and bond lengths are less sensitive to HF exchange. The predicted SCO transition temperatures T 1/2 from PBE0r correlate moderately with the experimental transition temperatures, showing a slight improvement compared to the previous modB3LYP-predicted T 1/2 . Furthermore, this study suggests the PBE0r functional as computationally cost-effective and offers the possibility of simulating larger complexes with accuracy comparable to other global hybrid functionals, provided the HF exchange parameter is carefully optimized.

25 ENERGY STORAGE↗
DOE OSTI2021

Numerical study to predict the effect of surface roughness on the thermal and hydraulic performance of additively manufactured heat exchangers

Heat exchangers are used in many industries to transfer thermal energy between two or more objects with an associated thermal and hydraulic performance indicated by thermal effectiveness and pressure drop respectively. Many investigations have aimed to enhance the thermal effectiveness of heat exchangers by introducing turbulent flow inducers that increase the heat transfer rate at the expense of increasing pressure drop. Flow inducers like surface roughness can be controlled with advanced manufacturing methods like additive manufacturing for heat exchanger production. Selecting and manufacturing an optimal surface roughness for heat exchangers requires a more comprehensive approach that accounts for the surface roughness effect on the thermal and hydraulic performance of a sample. Since fabricating samples with additive manufacturing to a desired surface roughness can be an extensive experimental process, this study will fundamentally investigate the effect of surface roughness on the thermal and velocity boundary layers for various surface roughness profiles with physics-based computational modeling. To accurately model the surface roughness effect on thermohydraulic performance, correlations like roughness ratio, friction factor, and Nusselt number are investigated. This study expects to indicate correlations for different flow regimes which can successfully predict the effect of surface roughness on thermohydraulic performance. Results generated from modeling surface roughness effect with unique correlations are then compared to experimental data obtained from literature for validation. The results of this study will provide insight to understand the thermal fluid physics associated with surface roughness and design guidelines for heat exchangers produced with additive manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Hydrogen Crossover Flux through Two-Dimensional Nanomaterials

Energy storage and conversion devices require an ion-exchange membrane with high transmission of charge-balancing ions and separation of anode and cathode electrolytes/gases. This ensures optimum device performance. Most conventional membranes suffer huge cross-permeation resulting in low energy efficiency and material degradation. This work investigated hydrogen permeability and proton transmission through membrane electrode assemblies (MEAs) containing a monolayer of hexagonal boron nitride and single-layer and bi-layer graphene in a gas-phase small-scale cell and a liquid cell. Here we found that the hydrogen crossover flux through MEAs with 2D materials was inhibited by at least a factor of 5 compared to the one without. Single-layer graphene and boron nitride enabled high proton transmission, but bi-layer graphene inhibited proton conduction. Defect visualization of 2D materials revealed few atomic-scale defects in graphene. These findings suggest that a monolayer of 2D material may provide good selectivity for energy conversion and storage devices by blocking species crossover while allowing high proton transmission.

2D materials↗
DOE OSTI2021

A novel lung-inspired 3D-printed desiccant-coated heat exchanger for high-performance humidity management in buildings

Offering an independent humidity management method for buildings, desiccant-coated heat exchangers (DCHXs) are deemed a promising approach to improve the overall energy efficiency of air conditioning (AC) systems. State-of-the-art DCHXs, however, are bound with conventional HX topologies either providing limited desiccant-air interfacial areas or introducing excessive pressure drop penalties. In this paper a novel 3D-printed DCHX concept inspired by the bronchi arrangement of a human lung is introduced to address the shortcomings inherent in existing DCHX designs. The proposed lung-inspired DCHX utilizes two intertwined bicontinuous flow networks enabling highly efficient heat and mass transfer characteristics for augmented adsorption and regeneration processes at low pressure drop penalties. While the first network evenly distributes an incoming air stream through the entire volume of the lung-inspired DCHX, the second network volumetrically splits a cooling water stream within and through the first network. Effects of various parameters including air flow rate, outdoor air humidity ratio, and regeneration temperature on dehumidification performance and energy efficiency of the proposed lung-inspired DCHX were investigated. Experimental results indicated the proposed lung-inspired 3D-printed DCHX outperforms existing DCHX systems by demonstrating an excellent balance between a high volumetric adsorption rate and a low pressure drop penalty. The volumetric adsorption rate of the proposed lung-inspired DCHX technology is 54.8 g/m 3 -s, a more than two-fold improvement compared with state-of-the-art DCHX systems. Additionally, the lung-inspired DCHX offers high thermal energy efficiency of 56% at a low regeneration temperature of 40 °C. Therefore, the proposed lung-inspired 3D-printed DCHX offers a new solid-desiccant-based air dehumidification pathway for next-generation high-performance AC systems.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Material selection and manufacturing for high‐temperature heat exchangers: Review of state‐of‐the‐art development, opportunities, and challenges

Abstract Many energy systems demand heat transfer at high temperatures to keep up with high demand for power, so high‐temperature material that can perform and last under these harsh conditions is needed for heat exchangers. The engineering requirements for these high‐temperature heat exchanger material call for high thermal conductivity, high resistance to fracture, high resistance to creep deformation, environmental stability in environments associated with the application, and high modulus of elasticity while maintaining low cost to make and maintain. Naturally, ceramics are a good solution for this endeavor. In the past, high‐temperature heat exchangers made from ceramics have been used. We provide examples of ceramics in relevant heat exchange applications and provide motivation where additive manufacturing (AM) can improve efficiency. AM for the relevant material is under development, and we provide insight on the AM of ceramic materials and examples of AM heat exchangers keeping cost in mind. The motivation of the review paper is to provide a framework for material and manufacturing selection for high‐temperature heat exchangers for AM to keep up with the demand for better efficiency, better material, better manufacturing, and cost moving forward with AM technology in high‐temperature ceramic heat exchangers.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Acidity of surface-infiltrated binary oxides as a sensitive descriptor of oxygen exchange kinetics in mixed conducting oxides

Improving the kinetics of O 2 reduction on oxide surfaces is critical in many energy and fuel conversion technologies. Here we show that the acidity scale for binary oxides is a powerful descriptor for tuning and predicting oxygen surface exchange kinetics on mixed conducting oxides. By infiltrating a selection of binary oxides from strongly basic (Li 2 O) to strongly acidic (SiO 2 ) onto the surface of Pr 0.1 Ce 0.9 O 2-δ samples, it was possible to vary the chemical surface exchange coefficient k chem by 6 orders of magnitude, with basic oxides such as Li 2 O increasing k chem by nearly 1,000 times, with surface concentrations as low as 50 ppm impacting k chem . Strikingly, although the pre-exponential of k chem scales linearly with the acidity of the infiltrated binary oxide, there is nearly no change in the activation energy. Here, the origin of these dramatic changes is proposed to arise from the systematic increase in electron concentration at the Pr 0.1 Ce 0.9 O 2-δ surface with the decreasing acidity of the infiltrated binary oxide.

30 DIRECT ENERGY CONVERSION↗