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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 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

In-pile thermal conductivity of uranium dioxide at low burnup

In-pile thermal conductivity of uranium dioxide (UO 2 ) was investigated at low burnup levels (<0.2 kWd/kg-UO 2 ) to elucidate the concurrent effects of the fission damage and the thermal recovery. In-pile experiments were performed in the Halden reactor. The fuel centerline and the cladding temperatures were measured during the experiments, and the power level of specially designed test rodlets were also monitored. The uncertainty of the pellet-cladding gap's thermal resistivity was minimized with a liquid-metal bond, while comparable measurements were made in reference test rodlets without liquid metal bonding. The experimental data were analyzed using the inverse heat transfer approach. The heat conduction equation was solved by applying the measured temperature of the cladding as a boundary condition, and the calculated fuel centerline temperature was compared with the measured fuel centerline temperature to determine the relative matrix resistivity. Results showed that the in-pile matrix resistivity, the phonon-lattice interaction terms of the thermal conductivity, was ~1.5–2.5 times higher than its unirradiated value due to fission-induced damage. Finally, the in-pile annealing caused a significant recovery of the matrix resistivity, and the amount of recovery increased from ~20 to ~33%, while the annealing temperature increased from 700 to 1,000 °C.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Effect of the Segmental Structure of Thermoplastic Polyurethane (Hardness) on the Interfacial Adhesion of Textile-Grade Carbon Fiber Composites

In polymer composites, the fiber–matrix interface is primarily influenced by the surface treatment of the fibers and polymer morphology. Previous studies have investigated the effect of surface treatment of carbon fiber on the mechanical properties of the resulting composites. However, very few studies have explored the chemical structural modification of polymer effect on the fiber–matrix adhesion. In this work, the interfaces of soft thermoplastic polyurethane (S-TPU) and hard-segmented TPU (H-TPU) were investigated through surface, thermal, and mechanical characterization. A textile-grade carbon fiber (TCF) with 1% concentration of epoxy sizing (an emerging material for nonaerospace applications with 450 K filament tows) was used as a reinforcement to investigate the structure–property relationship at the interface. Atomic force microscopy results showed 39% higher surface roughness for S-TPU than for H-TPU. X-ray photoelectron spectroscopy results revealed a 550% increase in C=O content, which can provide multiple hydrogen bonding networks in H-TPU, and these C=O bonds can produce a strong chemical bond at the fiber–matrix interface. Additionally, dynamic mechanical analysis and differential scanning calorimetry results confirmed the presence of hydrogen bonding that enhances the cross-linked density by 232% in H-TPU compared to S-TPU. The improved mechanical properties of H-TPU composites, such as flexural, impact and tensile by 30, 50, and 130% compared to S-TPU composites, prove that the crystallinity and hydrogen bonding significantly increase the load bearing capacity due to the strong interface. The mechanical properties of TCF–TPU composites validate the formation of chemical bonds through a nucleophilic addition reaction at the interface and improve the bond strength of the composites. Thus, tailoring the polyurethane structure broadens the performance of segmented TPU in conjunction with TCF reinforcement, which has implications for cost-effective, high-strength composites.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Significance of Low‐Velocity Zones on Solute Retention in Rough Fractures

Natural fractures are characterized by high internal heterogeneity. This internal variability is the cause of flow channeling, which in turn leads to contaminant transport taking place primarily along the high-velocity channels. Mass exchange between the high-velocity channels and the low-velocity zones has the potential to enhance contaminant retention, due to solute diffusion into the low-velocity zones and subsequent exposure to additional surface area for diffusion into the bordering rock matrix. Here, we derive a random walk particle tracking method for heterogeneous fractures, which includes an additional term to account for the aperture gradient. The method takes into account advection, diffusion in the fracture and matrix diffusion. The developed numerical framework is applied to assess the effect of low-velocity zones in rough self-affine fractures. The results show that diffusion into low-velocity zones has a visible but modest impact on contaminant retention. The magnitude of this impact does not change considerably, regardless of whether diffusion into the rock matrix is considered in the model, and increases for a decreasing average Péclet number of the fracture.

58 GEOSCIENCES↗
DOE OSTI2020

Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets

Natural orbitals are often used to achieve a more compact representation of correlated wave-functions. Using natural orbitals computed as eigenstates of the virtual–virtual block of the state density matrix instead of the canonical Hartree–Fock orbitals results in smaller errors when the same fraction of virtual space is frozen. This strategy, termed frozen natural orbital (FNO) approach, is effective in reducing the cost of regular coupled-cluster (CC) calculations and some multistate methods, such as EOM-IP-CC (equation-of-motion CC for ionization potentials). This contribution extends the FNO approach to the EOM-SF-CC ansatz (EOM-CC with spin-flip). In contrast to EOM-IP-CCSD, EOM-SF-CCSD relies on high-spin open-shell references. Using FNOs computed for an open-shell reference leads to an erratic behavior of the EOM-SF-CC energies and properties due to an inconsistent truncation of the α and β orbital spaces. A general solution to problems arising in the EOM-CC calculations utilizing open-shell references, termed OSFNO (open-shell FNO), is proposed. Furthermore, by means of singular value decomposition (SVD) of the overlap matrix of the α and β orbitals, the OSFNO algorithm identifies the corresponding orbitals and determines virtual orbitals corresponding to the singly occupied space. This is followed by SVD of the singlet part of the state density matrix in the remaining virtual orbital subspace. The so-computed FNOs preserve the spin purity of the open-shell orbital subspace to the extent allowed by the original reference, thus facilitating a safe truncation of the virtual space. The performance of OSFNO is benchmarked for selected diradicals and triradicals.

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

Quantum-classical hybrid algorithm for the simulation of all-electron correlation

While chemical systems containing hundreds to thousands of electrons remain beyond the reach of quantum devices, hybrid quantum-classical algorithms present a promising pathway toward a quantum advantage. Hybrid algorithms treat the exponentially scaling part of the calculation-the static correlation-on the quantum computer and the non-exponentially scaling part-the dynamic correlation-on the classical computer. While a variety of algorithms have been proposed, the dependence of many methods on the total wave function limits the development of easy-to-use classical post-processing implementations. Here, we present a novel combination of quantum and classical algorithms, which computes the all-electron energy of a strongly correlated molecular system on the classical computer from the 2-electron reduced density matrix (2-RDM) evaluated on the quantum device. Significantly, we circumvent the wave function in the all-electron calculations by using density matrix methods that only require input of the statically correlated 2-RDM. Although the algorithm is completely general, we test it with two classical density matrix methods, the anti-Hermitian contracted Schrödinger equation (ACSE) and multiconfiguration pair-density functional theories, using the recently developed quantum ACSE method for simulating the statically correlated 2-RDM. Furthermore, we obtain experimental accuracy for the relative energies of all three benzyne isomers and thereby demonstrate the ability of the developed algorithm to achieve chemically relevant and accurate results on noisy intermediate-scale quantum devices.

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

Hybrid programming-model strategies for GPU offloading of electronic structure calculation kernels

To address the challenge of performance portability and facilitate the implementation of electronic structure solvers, we developed the basic matrix library (BML) and Parallel, Rapid O(N), and Graph-based Recursive Electronic Structure Solver (PROGRESS) library. The BML implements linear algebra operations necessary for electronic structure kernels using a unified user interface for various matrix formats (dense and sparse) and architectures (CPUs and GPUs). Focusing on density functional theory and tight-binding models, PROGRESS implements several solvers for computing the single-particle density matrix and relies on BML. In this paper, we describe the general strategies used for these implementations on various computer architectures, using OpenMP target functionalities on GPUs, in conjunction with third-party libraries to handle performance critical numerical kernels. In this study, we demonstrate the portability of this approach and its performance in benchmark problems.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Connecting ground-state properties of 6 Li to each other and to scattering data

We examine the relationship between the asymptotic normalization coefficient (ANC) of 6 Li and other low-energy observables in the α–deuteron system. Our analysis uses a set of calculations carried out within the ab initio no core shell model with continuum (NCSMC) using a variety of inter-nucleon interactions and basis sizes, and yielding 6 Li deuteron separation energies between 1.3 and 1.8 MeV (Hebborn et al 2022 Phys. Rev. Lett. 129 042503). These NCSMC calculations show that the square of the ANC is strongly correlated with the separation energy over this range. In this work, we investigate the origin of this correlation using the phenomenological R-matrix, a single-channel potential and a perturbative approach. We show that this correlation occurs because the depth of the α–deuteron central potential changes by only a small relative amount as the separation energy varies. We then investigate if the ANC can be accurately extracted from α–deuteron phase shifts in an ideal case in which low-energy data are available and there are no experimental errors. We find that both R-matrix and Coulomb-modified effective-range theory (CM-ERE) yield extracted ANCs close to, although not exactly equal to, the NCSMC value, provided the extrapolation is constrained by the known position of the bound-state pole and at least three terms are included in the fit function. The R-matrix approach converges faster than the CM-ERE as the number of parameters increases and is also more robust against the inclusion of low-energy and high-energy phase shift data. Finally, our study also shows that a naive quantification of uncertainties by comparing different truncations used in both theories is not accurate, and suggests the accuracy of ANCs extracted from phase shift data needs further investigation.

R-matrix↗
DOE OSTI2026

Thermal nature of confining strings

We investigate the quantum statistical properties of the confining string connecting a static fermion-antifermion pair in the massive Schwinger model. By analyzing the reduced density matrix of the subsystem located in between the fermion and antifermion, we demonstrate that as the interfermion separation approaches the string-breaking distance, the overlap between the microscopic density matrix and an effective thermal density matrix exhibits a pronounced, narrow peak, approaching unity at the onset of string breaking. This behavior reveals that the confining flux tube evolves toward a genuinely thermal state as the separation between the charges grows, even in the absence of an external heat bath. In other words, one cannot tell whether a reduced state of the subsystem arises from a surrounding heat bath or from entanglement with the rest of the system. The entanglement spectrum near the critical string-breaking distance exhibits a rapid transition from the dominance of a single state describing the confining electric string towards a strongly entangled state containing virtual fermion-antifermion pairs. Our findings establish a quantitative link between confinement, entanglement, and emergent thermality, and suggest that string breaking corresponds to a microscopic thermalization transition within the flux tube.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Isolated Single-stage Three-phase AC/DC Converter using Bidirectional Switches

The advent of the SiC Bidirectional FET (BiDFET), a monolithic 1.2 kV bidirectional switch, has rendered the single-stage three-phase AC/DC converter topology a promising approach for implementing AC/DC converters. This topology, which integrates a full-bridge converter with a single-phase to three-phase matrix converter via a high-frequency transformer, is particularly suitable for applications requiring galvanic isolation, buck-boost functionality, and bidirectional power flow. The single-stage design eliminates the need for bulky and unreliable electrolytic capacitors, and utilizes a single magnetic component for power transfer. In the matrix converter, bidirectional switches, which were traditionally implemented using combinations of multiple semiconductor devices such as MOSFETs, IGBTs, and diodes, can now be realized using the single-chip solution, BiDFET. This advancement leads to a lower switch count, compact converter implementation, with lower inductance commutation cells, thereby enhancing the overall efficiency and compactness of the system. The paper presents a unified model of the converter, considering all control parameters, including the duty cycles and phase shift of transformer voltages. Detailed expressions for power transfer, transformer currents, and currents at AC and DC ports are provided. Additionally, the paper outlines the conditions necessary for soft-switching of all switches and the commutation schemes required for the practical implementation of the matrix converter modulation scheme. A hardware prototype of a 10 kW, 480 VRMS, LL/ 800 V AC/DC system has been developed, and experimental results are presented to demonstrate its performance.

BiDFET↗
DOE OSTI2022

Bayesian Framework for Multi-Timescale State Estimation in Low-Observable Distribution Systems

To support the smart grid paradigm, there has been a significant increase in sensor deployments and metering infrastructure in distribution systems. However, the measurements provided by these sensors and metering devices are typically sampled at different rates and could suffer from losses during the aggregation process. It is crucial to effectively reconcile the time-series measurements for a reliable state estimation. While weighted least squares has been the traditional approach for state estimation, sparsity-based approaches like matrix completion have become popular due to their superior performance in low-observability conditions. This paper proposes a Bayesian framework for both multi-timescale data aggregation and matrix completion based state estimation. Specifically, the multiscale time-series data aggregated from heterogenous sources are reconciled using a multitask Gaussian process that exploits the spatio-temporal correlations. Here, the resulting consistent timeseries alongwith the confidence bound on the imputations are fed into a Bayesian matrix completion method augmented with linearized power-flow constraints to accurately estimate the states in low-observability conditions. Results on three phase unbalanced IEEE 37 and IEEE 123 bus test systems reveal the superior performance of the proposed Bayesian framework. The computational complexity for the proposed Bayesian framework is also quantified.

42 ENGINEERING↗
DOE OSTI2021

Decentralized Low-Rank State Estimation for Power Distribution Systems

This article considers the low-observability state estimation problem in power distribution networks and develops a decentralized state estimation algorithm leveraging the matrix completion methodology. Matrix completion has been shown to be an effective technique in state estimation that exploits the low dimensionality of the power system measurements to recover missing information. This technique can utilize an approximate (linear) load flow model, or it can be used with no physical models in a network where no information about the topology or line admittance is available. The direct application of matrix completion algorithms requires solving a semi-definite programming (SDP) problem, which becomes computationally challenging for large networks. We therefore develop a decentralized algorithm that capitalizes on the popular proximal alternating direction method of multipliers (proximal ADMM). The method allows us to distribute the computation among different areas of the network, leading to a scalable algorithm. By doing all computations at individual control areas and only communicating with neighboring areas, the algorithm eliminates the need for data to be sent to a central processing unit and thus increases efficiency and contributes to the goal of autonomous control of distribution networks. We illustrate the advantages of the proposed algorithm numerically using standard IEEE test cases.

41 EE - Solar Energy Technologies Office (EE-4S)↗
DOE OSTI2025

Dual function of Candida auris mannosyltransferase, MNT5, in biofilm community protection from antifungal therapy and the host

Screen of mutants from a mannosyltransferase family identified the importance of MNT5 for C. auris biofilm drug resistance and neutrophil evasion. Biochemical analysis of the mnt5∆ mutant matrix and cell wall identified alterations in the mannan structures. Resistance and matrix for mnt5∆ were restored with delivery of wild-type matrix via extracellular vesicles. Analysis of the mnt5∆ cell wall revealed a reduction in mannan and compensatory increase in cell surface glucan and chitin, suggesting a role for MNT5 in mannan masking of pathogen-associated molecular patterns.

Candida auris↗
DOE OSTI2020

Radiative and Nonradiative Recombinations in Organic Radical Emitters: The Effect of Guest–Host Interactions

Radical-carrying organic molecules have received significant attention to bypass the issue related to harvesting triplet excitons in current light-emitting materials. While the computational efforts conducted so far have treated these radical emitters as isolated entities, in actual devices, they are embedded in a host matrix and subject to emitter–host interactions. In this study, by combining molecular dynamics simulations and density functional theory calculations, the impact of the host matrix on the optoelectronic performance of radical emitters is evaluated, taking as a representative example the (4-ncarbazolyl-2,6-dichlorophenyl)bis(2,4,6-trichlorophenyl)-methyl (TTM-3NCz) radical emitter dispersed in a 4,4-bis(carbazol-9-yl)biphenyl (CBP) host. A morphological analysis shows that steric effects around the radical centers, carried by the TTM electron-poor moieties of the emitters, disfavor π–π interactions with the host molecules, which leads to random intermolecular orientations around the TTM moieties. The 3NCz electron-rich moieties of the emitters, however, have much lesser spatial hindrance for intermolecular π–π stacking, which modulates the structural and electronic properties of the emitters in the host matrix. The influence of dynamic and static disorders on the radiative and nonradiative recombination processes is also investigated and it is found that the rates of nonradiative recombination are small, which opens the way to 100% internal quantum efficiency for the doublet-based emission process.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electroplated Polymer‐Modified Carbon Fiber for Performance‐Enhancing Composite Interfaces

Carbon fiber composite performance relies on the fiber-matrix interface for effective load transfer. To enhance interfacial properties between the fiber and matrix, often carbon fiber surfaces are oxidatively and covalently modified to incorporate chemical functional groups. By contrast, here, noncovalent electrodeposition of functional polyelectrolyte is applied onto conducting carbon fibers from aqueous solutions. A natural polymer, chitosan (CS), is electro-deposited onto the fiber surface, which undergoes multi-scale physical interactions. The bound CS layer with abundant amine functionalities reacts with epoxy moieties within the matrix to improve the interfacial properties. The scalable and energy-efficient electrodeposition eliminates traditional functionalization and sizing requirements of carbon fiber while delivering significantly higher mechanical performance with enhanced consistency. For continuous fiber reinforced composites, compared to conventional fibers, apparent interlaminar shear strength increases by 27%, reaching ≈86 MPa. The short fiber composites with only 2–11 wt.% fibers exhibit ≈20% increase in tensile strength with a peak performance of 120 MPa. Unlike traditionally treated and sized carbon fiber, this approach delivers coated fibers with long shelf-life and allows recovery of both CS in electrolyte form and carbon fiber by continuous electrochemical processing of the modified fibers with inverse polarity; thus, it promotes overall fiber recyclability.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Hybrid Additive Manufacturing and Electric Field-Assisted Sintering of High-temperature Heat Exchangers via Sacrificial Channel Molds

A hybrid manufacturing approach, integrating additive manufacturing (AM) with powder methodology via electric field-assisted sintering (EFAS), was developed for the fabrication of high-temperature compact heat exchangers (CHX) from refractory metals. The methodology employed additively manufactured sacrificial channel molds (SCMs) as shapeholders for CHX channels, which were embedded in metal powders using EFAS. Following embedding, the SCMs were chemically dissolved to form the internal channel network. SCMs were fabricated using both digital light processing (DLP) and direct ink writing (DIW) from chemically reactive, calcium-based ceramic feedstocks with varying ratios of Al2O3 reinforcement. The microstructure, phase composition, and dissolution behavior of both as-printed and embedded SCMs were investigated. The shrinkage behavior of the SCMs embedded in refractory metals, as well as the interfacial characteristics between the SCMs and metal matrix, were studied. The results showed that the SCMs containing sufficient chemical reactive ceramics dissolved effectively before and after embedding. The as-printed SCMs retained the phase composition of their feedstocks, but the embedded SCMs containing calcium-based ceramics and Al2O3 exhibited the formation of calcium aluminates due to high temperature exposure during embedding. Most SCMs exhibited a cellular Al2O3 network filled with Ca-rich ceramics. Shrinkage after embedding was strongly dependent on SCM density, with lower density SCMs exhibiting greater shrinkage. A thin SCM-affected zone was observed at the metal matrix surface, characterized by increased porosity compared to the bulk matrix. This effect was attributed to infiltration of the SCM materials into powder particle boundaries under pressure, followed by their removal during dissolution. This study demonstrates the feasibility of manufacturing CHXs from hard-to-process refractory metals for use in harsh environments.

36 - MATERIALS SCIENCE↗
DOE OSTI2025

CO 2 in Ionene–Ionic Liquid Composite Membranes

Abstract Ionene – ionic liquid (IL) composites are promising materials for CO 2 separation, yet a molecular‐level understanding of their structure and its impact on CO 2 speciation, solubility, rotation, and diffusivity remains unclear. Herein, using multimodal nuclear magnetic resonance (NMR), time‐of‐flight secondary ion mass spectrometry (ToF‐SIMS), atomic force microscopy (AFM), and molecular dynamics (MD) simulations, we reveal that the composites contain IL‐rich domains extending across hundreds of nanometres within the ionene matrix, and these bicontinuous domains span the entire membrane depth. CO 2 also absorbs into the ionene matrix, with the distribution between two CO 2 species varying with temperature and time. The rotational correlation times of these two species are on the timescale of 0.1 and 1 ns, respectively. As IL content increases, the ionic domains expand, resulting in higher CO 2 solubility due to enhanced molecular dynamics and increased free volume in both ionene backbones and IL‐rich regions. Although CO 2 diffusion in the membranes is an order of magnitude slower than in bulk IL, the activation energy for CO 2 diffusion remains comparable. Ionene‐IL composites represent a promising platform for designing CO 2 separation membranes, offering enhanced CO 2 diffusion and selectivity through IL‐rich domains, and increased CO 2 solubility and mechanical integrity from the ionene matrix.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Grain Boundary Segregation Suppresses Local Short‐Range Ordering in Nanocrystalline High‐Entropy Alloys

Multi-principal-element alloys like high-entropy alloys (HEAs) have potential applications in many engineering fields due to their unique mechanical/functional properties. While HEAs are generally considered random solid solutions, recent studies revealed that they are prone to short-range-ordering (SRO) due to the complex multi-pair-wise interactions among the constituent elements. Meanwhile, SROs' evolution can sometimes be deleterious, and it is necessary to have control over their evolution. Examining the AlCoCrFe-Zr model alloy, long-range ordering occurs following the expectation of enthalpic predictions. Advanced characterization techniques—transmission electron microscopy, high-energy synchrotron X-ray diffraction/pair distribution function, and atom probe tomography, reveal that SRO is suppressed in as-milled and GB-decorated NC-(AlCoCrFe)100-xZrx (x = 0–1.5 atomic %). Warren-Cowley coefficient calculations are further used to validate the suppression of SRO. Besides the low segregation enthalpies of Cr, Fe, and Zr, and the high-mixing enthalpy of Cr and Fe, the short diffusion path to GBs due to high-GB density in the NC-HEAs and the higher energy state of the GBs than the matrix promotes GB-segregation that further alters the matrix chemistry and consequently disfavors SRO formation within the matrix. Despite the GB-segregation of Cr, Fe, and Zr, the matrices and GBs remain in a random solid solution.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Polymer grafted aramid nanofiber reinforces immiscible waste polypropylene/poly(ethylene terephthalate)

Polypropylene (PP) and poly(ethylene terephthalate) (PET) are plastics commonly used for packaging because of their excellent barrier and mechanical properties. The properties of these plastics are often diminished after mechanical recycling, inevitably causing down-cycling. Furthermore, this problem is exacerbated when different kinds of polymers mix. Aramid nanofibers have the potential to improve the mechanical properties of polymers due to their excellent mechanical properties but their poor dispersion in polymers is a challenge. Grafting polymers onto nanofibers can help address this challenge. In this work, different loading levels (1%, 2%, and 5%) of polymer grafted aramid nanofibers (ANFs) are blended with waste PP/PET (90/10), simulating a PP waste stream containing traces of PET contaminants. Scanning electronic microscopy, rheology, and differential scanning calorimetry results show the affinity of PP functionalized aramid nanofibers (PP_ANF) towards the PP matrix. At 1 wt% of the nanofiber, the size of the PET droplets in the PP matrix of the PP_ANF blend range from 0.2 to 2.0 μm while that of unmodified ANF and PET_ANF blends are in the range of 0.1–6.2 and 0.5–7.4 μm, respectively. In summary, polymer grafted ANFs have the tendency of improving properties of its like polymers due to similarity in the grafting polymer and the polymer matrix.

36 MATERIALS SCIENCE↗