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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Quantum chemical study of formation of Cu{sup II}–Y{sup III} metallamacrocyclic complexes based on glycinehydroximate ligands

The process of solution-phase formation of the Cu{sup II}–Y{sup III} 15-metallacrown-5 complexes bearing the glycinehydroximate ligands has been for the first time investigated by methods of quantum chemistry. The DFT modeling at the B3LYP/DGDZVP (PCM) level was carried out for mono-, bi-, and tri-nuclear copper(II) complexes and also for heteronuclear Cu{sup II}–Y{sup III} derivatives as the metallamacrocycle precursors. The dependence of relative stability of these complexes on the Cu{sup II} and Y{sup III} coordination surroundings and also on the mutual positions of ligands was found. The structural (variations of interatomic distances and valence angles), electronic (changes in the atomic charges and electron density), and thermodynamical (enthalpies and Gibbs free energies) regularities of 15-metallacrown-5 formation were revealed. The key role of Y{sup III} cation was established for the process of formation of the polynuclear metallamacrocyclic compound (15-metallacrown-5).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Applications of containerless processing in the studies of metals and alloys

The use of containerless processing in nucleation and microstructural studies of alloys is reviewed in terms of approaches and recent results. Drop-tube studies of niobium based on a statistical approach are discussed, and experiments are described which permit the study of the solidification front across the surface of a specimen. The various alloys studied are reviewed in terms of facilitated observations of metastability, chemical homogeneity, and microstructural refinement. Heterogeneous nucleation is reported for a preexponential factor of 10 exp 27 and a critical free energy of 46-56kT. The theoretical relationship between undercooling and solidification velocity correlates with containerless test observations at large solute concentrations. Containerless processing is effective for studying the properties of liquid metals or accessing the metastable thermodynamic regime.

Bayuzick, R. J.↗
NASA NTRS2006

Thermal Conductivity of Ultem(TradeMark)/Carbon Nanofiller Blends

In an effort to improve polymer thermal conductivity (TC), Ultem(TradeMark) 1000 was compounded with nano-fillers of carbon allotropes. Ultem(TradeMark) 1000 was selected since it is both solution and melt processable. As-received and modified multiwalled carbon nanotubes (MWCNTs), vapor grown carbon nanofibers (CNF) and expanded graphite (EG) were investigated. MWCNTs were modified by functionalizing the surface through oxidization with concentrated acids, mixing with an alkyl bromide, and addition of alkyl and phosphorus compounds after initial treatment with n-butyl lithium. Functionalization was performed to improve the TC compatibility between the resin and MWCNTs. It was postulated that this may provide an improved interface between the MWCNT and the polymer which would result in enhanced TC. The nano-fillers were mixed with Ultem(TradeMark) 1000 in the melt and in solution at concentrations ranging from 5 to 40 wt%. Ribbons were extruded from the blends to form samples where the nano-fillers were aligned to some degree in the extrusion direction. Samples were also fabricated by compression molding resulting in random orientation of the nano-fillers. Thermal properties of the samples were evaluated by Differential Scanning Calorimetry (DSC) and Thermal Gravimetric Analyzer (TGA). Tensile properties of aligned samples were determined at room temperature. The specimens were cut from the ribbons in the extrusion direction; hence the nano-fillers are somewhat aligned in the direction of stress. Typically it was observed that melt mixed samples exhibited superior mechanical properties compared to solution mixed samples. As expected, increased filler loading led to increased modulus and decreased elongation with respect to the neat polymer. The degree of dispersion and alignment of the nano-fillers was determined by high-resolution scanning electron microscopy (HRSEM). HRSEM of the ribbons revealed that the MWCNTs and CNFs were predominantly aligned in the flow direction. The TC of the samples was measured using a Nanoflash(TradeMark) instrument. Since the MWCNTs and CNF are anisotropic, the TC was expected to be different in the longitudinal (parallel to the nanotube and fiber axis) and transverse (perpendicular to the nanotube and fiber axis) directions. The extruded ribbons provided samples for transverse TC measurements. However, to determine the TC in the longitudinal direction, the ribbons needed to be stacked and molded under 1.7 MPa and 270 C. Samples were then obtained by cutting the molded block with a diamond saw. The largest TC improvement was achieved for aligned samples when the measurement was performed in the direction of MWCNT and CNF alignment (i.e. longitudinal axis). Unaligned samples also showed a significant improvement in TC and may be potentially useful in applications when it is not possible to align the nano-filler. The results of this study will be presented.

Ghose, S.↗
DOE OSTI2024

Integration of genome-scale metabolic model with biorefinery process model reveals market-competitive carbon-negative sustainable aviation fuel utilizing microbial cell mass lipids and biogenic CO 2

Producing scalable, economically viable, low-carbon biofuels or biochemicals hinges on more efficient bioconversion processes. While microbial conversion can offer robust solutions, the native microbial growth process often redirects a large fraction of carbon to CO 2 and cell mass. By integrating genome-scale metabolic models with techno-economic and life cycle assessment models, this study analyzes the effects of converting cell mass lipids to hydrocarbon fuels, and CO 2 to methanol on the facility’s costs and life-cycle carbon footprint. Results show that upgrading microbial lipids or both microbial lipids and CO 2 using renewable hydrogen produces carbon-negative bisabolene. Additionally, on-site electrolytic hydrogen production offers a supply of pure oxygen to use in place of air for bioconversion and fuel combustion in the boiler. To reach cost parity with conventional jet fuel, renewable hydrogen needs to be produced at less than $\$2.2$ to $\$3.1$/kg, with a bisabolene yield of 80% of the theoretical yield, along with cell mass and CO 2 yields of 22 wt% and 54 wt%, respectively. The economic combination of cell mass, CO 2 , and bisabolene yields demonstrated in this study provides practical insights for prioritizing research, selecting suitable hosts, and determining necessary engineered production levels.

09 BIOMASS FUELS↗
DOE OSTI2020

Economic Extraction and Recovery of REEs and Production of Clean Value-Added Products from Low-Rank Coal Fly Ash

The University of North Dakota (UND) Energy & Environmental Research Center (EERC) teamed with Pacific Northwest National Laboratory (PNNL) , the North Dakota Industrial Commission Lignite Research Program, and commercial partners Basin Electric Power Cooperative, Great River Energy, and Southern Company to execute a Cooperative Agreement funded by the U.S. Department of Energy’s (DOE’s) National Energy Technology Laboratory (NETL) focused on identifying unique pathways and pretreatments to extract rare-earth elements (REEs) from low-rank coal (LRC) ash in a more economical and environmentally benign manner than current methods. The EERC drew upon the unique and deep knowledge of the team regarding LRC geochemistry, ash transformation mechanisms during combustion, and fly ash chemistry in the approach to understand the portioning of REEs in LRC ash. A comprehensive characterization effort was undertaken to fully establish the form, associations, and partitioning of the REEs and other elements/minerals of interest in fly ash, as well as the ash chemistry, mineralogy, and morphology. Using this information, the team tested methods of REE extraction to take advantage of the unique and advantageous properties of LRC ash. Multiple complementary approaches were evaluated that combined both novel and proven methods to develop an extractive process for REEs and other high-value metals from LRC ash that provide technological and economic progress on the current state of the art. Methodologies were also evaluated for the potential to synergistically remove toxic metals while extracting other high-value metals from the ash, generating a clean, safe ash material as a value-added product. This would eliminate waste and offer significant additional revenue potential. Based on laboratory-scale testing, an initial high-level technical and economic analysis to estimate operating expenses and product revenues to guide future phases of technology development was implemented. By focusing on minimizing process steps and consumptive use of extraction solutions, a tunable, economically viable process for REE extraction from LRC ash was developed. The tunable process has the ability to be adjusted to adapt to the differing ash chemical and physical properties that are characteristic of LRC ash. This is key to deployment as a commercial process. In demonstrating the process, the EERC was able to illustrate mixed REE concentration greater than the goal of 2 wt%. High-level economic analysis of the process with LRC ash of moderate REE levels demonstrated the potential of the process, but recovery of just the REEs was insufficient to cover operational costs. With the additional extraction of other high-value metals found in LRC ash, the process economics approach would break even, and it is anticipated that with process optimization, the developed process could potentially be economically sound. The same economic analysis performed utilizing LRC ash with high levels of REEs showed the recovery of the REEs alone would make the process economically viable even without further optimization.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

Economic Extraction and Recovery of REEs and Production of Clean Value-Added Products from Low-Rank Coal Fly Ash

TechConnect World Innovation Conference & Expo, Washington, DC, June 13–15, 2022. The University of North Dakota (UND) Energy & Environmental Research Center (EERC) teamed with Pacific Northwest National Laboratory; the North Dakota Industrial Commission Lignite Research Program; and commercial partners Basin Electric Power Cooperative, Great River Energy, and Southern Company to execute a Cooperative Agreement funded by the U.S. Department of Energy’s National Energy Technology Laboratory (NETL) focused on identifying unique pathways and pretreatments to extract rare-earth elements (REEs) from low-rank coal (LRC) ash in a more economical and environmentally benign manner than current methods. By focusing on minimizing process steps and consumptive use of extraction solutions, a tunable, economically viable process for REE extraction from LRC ash was developed.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2026

Mapping Interfacial Solution Forces that Drive Fluorescent Nanoparticle Incorporation into Crystals

Interfacial solution structure governs processes ranging from catalytic and electrochemical reactions to particle aggregation and crystallization. Here, we design bio-inspired nanocomposites by mapping interfacial forces and controlling nanoparticle incorporation during crystal growth. Our analytical model contains measured kinetic barriers for surface approaches and equilibrium binding constants with the crystal surface. We validate this model using fluorescent silica nanoparticles and calcite. Our results show that surface chemistry dictates incorporation pathways: methoxy groups are least favorable, hydroxyls reduce kinetic barriers by interacting favorably with hydration layers, carboxylates bind strongly but must overcome a kinetic barrier, and amines outperform all kinetically and thermodynamically. This framework resolves the interplay between interfacial solution structures, particle forces and dynamics, and growth kinetics, enabling predicative control of nanocomposite formation and multiplexed mixed-particle systems.

Zhang, Mingyi [Pacific Northwest National Laborato↗
DOE OSTI2017

Scale-up of high specific activity 186g Re production using graphite-encased thick 186 W targets and demonstration of an efficient target recycling process

Production of high specific activity 186g Re is of interest for development of theranostic radiopharmaceuticals. Previous studies have shown that high specific activity 186g Re can be obtained by cyclotron irradiation of enriched 186 W via the 186 W(d,2n) 186g Re reaction, but most irradiations were conducted at low beam currents and for short durations. In this paper, enriched 186 W metal targets were irradiated at high incident deuteron beam currents to demonstrate production rates and contaminants produced when using thick targets. Full-stopping thick targets, as determined using SRIM, were prepared by uniaxial pressing of powdered natural abundance W metal or 96.86% enriched 186 W metal encased between two layers of graphite flakes for target material stabilization. An assessment of structural integrity was made on each target preparation. To assess the performance of graphite-encased thick 186 W metal targets, along with the impact of encasing on the separation chemistry, targets were first irradiated using a 22 MeV deuteron beam for 10 min at 10, 20, and 27 μA, with an estimated nominal deuteron energy of 18.7 MeV on the 186 W target material (after energy degradation correction from top graphite layer). Gamma-ray spectrometry was performed post EOB on all targets to assess production yields and radionuclidic byproducts. The investigation also evaluated a method to recover and recycle enriched target material from a column isolation procedure. Material composition analyses of target materials, pass-through/wash solutions and recycling process isolates were conducted with SEM, FTIR, XRD, EDS and ICP-MS spectrometry. Finally, to demonstrate scaled-up production, a graphite-encased 186 W target made from recycled 186 W was irradiated for ~2 h with 18.7 MeV deuterons at a beam current of 27 μA to provide 0.90 GBq (24.3 mCi) of 186g Re, decay-corrected to the end of bombardment. ICP-MS analysis of the isolated 186g Re solution provided data that indicated the specific activity of 186g Re in this scaled-up production run was 2.6±0.5 GBq/μg (70±10 Ci/mg).

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

A Process Intensification Approach for CO 2 Absorption Using Amino Acid Solutions and a Guanidine Compound

Environmentally friendly amino-acid salt solutions are used for the absorption of carbon dioxide from concentrated flue-gas streams via chemical absorption. Process intensification reduces operating and capital costs by combining chemical reactions and separation operations. Here, we present a new process-intensification approach that combines the CO 2 capture and the amino-acid regeneration steps into a single process carried out in a slurry three-phase reactor. The absorbed CO 2 precipitates as a solid carbonated guanidine compound. The cycle is completed by separation of the solid precipitate to strip the CO 2 and regenerate the guanidine compound, while the liquid solution is recycled to the slurry reactor. The process was studied by modifying a model developed by the authors for a gas-liquid bubble column without the presence of the guanidine compound. The guanidine precipitation reaction was accounted for using kinetic parameters calculated by the authors in another study. The proposed model was implemented by modifying an existing computer code used for the simulation of gas-liquid bubble columns. The calculated results showed that the proposed cycle can significantly reduce energy, equipment, and operating costs and can make an important contribution to developing a competitive cost-effective large-scale process for CO 2 capture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Model of brittle matrix composite toughening based on discrete fiber reinforcement

An analytical approach for the analysis of the effectiveness of fiber reinforcement in brittle matrix composites is presented. The analytical method allows consideration of discrete fiber distribution and examination of the development of crack growth parameters on microscale. The problem associated with the bridging zone development is addressed here; therefore, the bridging zone is considered to be smaller than the main preexisting crack, and the small scale approach is used. The mechanics of the reinforcement is accurately accounted for in the process zone of a growing crack. Closed form solutions characterizing the initial failure process are presented for linear and nonlinear force - fiber pullout displacement relationships. The implicit exact solution for the extended bridging zone is presented as well.

Rubinstein, Asher A.↗
DOE OSTI2022

Multiple Stream Low-Cost Recycling Method

The global composite industry generates large quantities of waste and which mostly end as landfill due to lack of meaningful end-use applications for the multiple waste streams. In a recent report by the Electric Power Research Institute (EPRI), waste generated by the wind industry could reach 370,000 tons a year of composite wind energy blades being decommissioned and scrapped. Wind energy is just one major industry utilizing composite materials. The waste generated by industry includes End-of-Life (EoL) materials and manufacturing process scrap. GreenTex Solutions has developed a unique and innovative technology to recycle the composite waste streams in a range of forms made from production waste and EoL materials. This includes manufacturing waste materials such as dry chopped fiber tow, loose fibers, shredded fibers from reinforcement fabrics, cured/semi-cured prepregs, and it also includes fully-cured composite structure waste (such as edge trims from cured parts) from manufacturing aircraft, automobiles, wind blades, boats, and composite cylinders (tanks). Current recycling methods involve recovering the structural fiber by removing the matrix resin through methods such as pyrolysis. The resulting fibers are used in injection molding or wet laid nonwoven mats and other usable forms. The GreenTex technology bypasses these intermediate steps to create the lowest possible recycling processing costs and the lowest embodied energy/CO2 emissions. The end-product from the GreenTex technology is a finished industrial composite part/application versus intermediate fibers or fabrics. The GreenTex manufacturing process enables cross-industry reuse of recycled feedstock by taking waste from multiple industries (wind energy, aerospace, marine, etc.) and recycles the waste into a product used in other industries. The initial target market application is structural flooring for intermodal shipping containers and truck bodies. One of the team’s key partners is Wabash National which produced 29,000 truck bodies in 2019. The current flooring system is comprised of solid oak “butcher board” laminated panels. Additionally, Mediterranean Shipping Containers (MSC) transports over 1.8 million twenty-foot equivalent units per year in intermodal shipping containers. The current container floor is laminated hardwood that is harvested from the rain forests of Central and South America. The project is to develop a flooring system made from recycled composites that can be qualified for both companies (Wabash and MSC). Initial prototypes validated that the recycled composites panels are lighter and thinner with much higher mechanical strength. These results suggest a typical truck trailer would have 20% lower tare weight. The GreenTex technology is not limited to flooring and is widely applicable to other transportation elements such as walls, roof elements, cab areas and related structural components. Under this project different composite waste streams were evaluated and then combined to develop a formulation that would meet the targeted performance criteria for a flooring system. Wet compression molding was used to fabricate plaques at different tonnage using various composite waste streams. The plaques were tested for flexure and impact.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Carbon Capture via Crystallization with a Guanidine Ligand

Carbon capture and storage (CCS) is an important strategy aimed at stabilizing the atmospheric CO2 concentration and thereby the global temperature. In conventional fossil fuel-fired power plants, the resulting flue gas is released into the air without any carbon dioxide scrubbing, which gradually increases the atmospheric CO 2 concentration (currently at approximately 409 ppm). Implementation of post-combustion capture (PCC) of carbon dioxide, whereby the CO 2 emitted by power plants is captured and stored into geological repositories, would enable us to continue to use relatively cheap fossil fuels such as coal, natural gas, and oil, but with significantly reduced CO 2 emissions. A recent report by the International Energy Agency indicated that by 2050 CCS could reduce the annual CO 2 emissions by almost 6 gigatones, which represents about 14% of the total carbon emission reduction necessary to limit the global temperature increase by 2 ºC by the end of the 21st century (International Energy Agency, 2016). This goal will be accomplished by developing inexpensive materials that can be used to effectively capture CO 2 and be regenerated with minimal energy penalty. This project helped address this need by introducing new materials and mechanisms for CO 2 capture. The goal of this project was to demonstrate a bench-scale CO 2 capture process based on a novel guanidinium (bi)carbonate crystallization approach, and ultimately develop an energy-efficient and cost-effective technology for CO 2 capture from flue gas. The project built on our recent discovery of a new class of aqueous guanidine sorbents that react with carbon dioxide and crystallize as carbonate or bicarbonate salts of very low aqueous solubility (Brethomé, 2018; Williams, 2019). The resulting guanidinium (bi)carbonate crystals release the CO 2 upon mild heating at 80-120 ºC, which regenerates the guanidine ligands quantitatively (Figure 1). The potential advantage of this crystallization-based approach over traditional amine scrubbing methods (i.e., using aqueous MEA) is that it allows sorbent regeneration by heating the solid crystals alone, without the bulk solution, making this process more energy-efficient.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2023

Understanding Ionizing Radiation-Induced Speciation, Chemistry, and Transport in Nuclear Materials

The research to be presented will cover an overview of three projects supported by the United States Department of Energy Office of Science Solar Photochemistry Program: (i) Radiation-Induced Late Actinide Redox Chemistry (2019–2022); (ii) Understanding Radiation-Induced Iodine Speciation, Chemistry, and Transport in High Temperature Molten Salts (2022–2025); and (iii) Radiation-Induced Chemistry of Nuclear Materials (2023–2026). The overarching aim of these distinct projects is to develop a deep fundamental mechanistic understanding of ionizing-radiation-induced processes occurring in solutions over multiple time and length scales. Investigated solutions range from aqueous to organic to molten salt liquids in the presence and absence of ligands and various redox-active ions and molecules, including the actinides. The ultimate goal of these projects is to utilize the new foundational knowledge gained to construct quantitative multiscale computer models with the capacity to predict radiation-induced behavior in complex systems of relevance to nuclear energy technologies and beyond.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Spontaneously supersaturated nucleation strategy for high reproducible and efficient perovskite solar cells

High-quality perovskite films are predominantly prepared by anti-solvent assisted spin-coating method. How- ever, small device size and narrow operation window limit their applications in practical and scalable production. Here, a spontaneously supersaturated nucleation strategy is developed to fabricate high-quality perovskite films without any antisolvents. The rapid precipitation behavior of the precursor solutions could be triggered by the volatilization of methylamine ethanol at the initial film formation stage, forming uniform and compact intermediate phase films. Mirror-like large area (10 cm × 10 cm) methylammonium lead triiodide (MAPbI 3 ) perovskite films with micrometer-sized grains can be achieved by phase transition via annealing. The average power conversion efficiency (PCE) of 19.4% is achieved for 0.1 cm 2 perovskite solar cells (PSCs). The 1 cm 2 device shows a PCE of 17.57% and retains 96.8% after aging for 39 days in the air with a relative humidity of 5–30%. The perovskite module based on the perovskite films prepared by our strategy exhibits a PCE of 13.13%. Here, the perovskite film fabrication method developed in this work shows high reproducibility of the fabrication process due to the spontaneous nucleation process. Meanwhile, it also exhibits significant potential in the application of scalable solution processing deposition techniques toward the commercialization of PSCs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Pseudomaster equation for the no-count process in a continuous photodetection

The detection of cavity radiation with the detector placed outside the cavity is studied. Each leaked photon has a certain probability of propagating away without being detected. It is viewed as a continuous quantum measurement in which the density matrix is continuously revised according to the readout of the detector. The concept of pseudomaster equation for the no-count process is introduced; its solution leads to the discovery of the superoperator for the same process. It has the potential to become the key equation for continuous measurement process.

Lee, Ching-Tsung↗
NASA NTRS2014

Comparison of Low-Thrust Control Laws for Application in Planetocentric Space

Recent interest at NASA for the application of solar electric propulsion for the transfer of significant payloads in cislunar space has led to the development of high-fidelity simulations of such missions. With such transfers involving transfer times on the order of months, simulation time can be significant. In the past, the examination of such missions typically began with the use of lower-fidelity trajectory optimization tools such as SEPSPOT to develop and tune guidance laws which delivered optimal or near- optimal trajectories, where optimal is generally defined as minimizing propellant expenditure or time of flight. The transfer of these solutions to a high-fidelity simulation is typically an iterative process whereby the initial solution may nearly, but not precisely, meet mission objectives. Further tuning of the guidance algorithm is typically necessary when accounting for high-fidelity perturbations such as those due to more detailed gravity models, secondary-body effects, solar radiation pressure, etc. While trajectory optimization is a useful method for determining optimal performance metrics, algorithms which deliver nearly optimal performance with minimal tuning are an attractive alternative.

SOLAR ELECTRIC PROPULSION↗
NASA NTRS2024

BLAYER User Guide

Estimation of boundary layer edge or thickness is an essential aspect of utilizing high fidelity aerothermodynamic flow solutions. For viscous flow over a flat plate, the boundary layer thickness is usually defined as the distance from the wall at which the flow velocity (zero at the wall) has increased through some profile to 99% or 99.5% of the free stream velocity. In real gas flows over aerospace vehicles, a total enthalpy profile is employed for edge calculations. The importance of knowing boundary layer thickness and its relation to possible transition from laminar to turbulent flow is illustrated by Space Shuttle mission STS-114, when the appearance of tile gap filler protrusions on the nose was deemed serious enough that a crew member was called upon to exit the vehicle and remove the potential threat prior to its descent from orbit. The BLAYER utility used as part of post-processing Orion/MPCV flow solutions is a generalization of the earlier BLAYER_RESULTS utility developed following the STS-107 Columbia accident. BLAYER handles a variable number of gas species (not just 5), allows for more than one temperature and for optional extra flow quantities, and omits optional handling of Orbiter tile datasets.

momentum thicknes↗
NASA NTRS1991

Micromechanical analysis of the failure process in ceramic matrix composites

An analysis of the effectiveness of fiber reinforcement in brittle matrix composites is presented. The analytical method allows consideration of discrete fiber distribution and examination of the development of crack growth parameters on the microscale. The problem associated with bridging zone development is addressed here; therefore, the bridging zone is considered to be smaller than the main preexisting crack, and the small scale approach is used. The mechanics of the reinforcement is accurately accounted for in the process zone of a growing crack. Closed form solutions characterizing the initial failure process are presented for linear and nonlinear force-fiber pullout displacement relationships. The implicit exact solution for the extended bridging zone is presented as well.

Rubinstein, Asher A.↗