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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Dynamic entity formed by protein and its hydration water

The interaction between protein and water plays a pivotal role in shaping the structure, dynamics, and function of biomacromolecules. A comprehensive understanding of this intricate interplay necessitates a systematic evaluation of interaction strength and its consequential impact on the dynamics of proteins and water across diverse protein systems. Despite numerous works on understanding the dynamics of water and proteins and the coupling between them, there are still unanswered questions. Here, we combine neutron scattering and isotope labeling to probe the dynamics of proteins and their hydration water in a variety of protein systems. We consider proteins of different structures and varying thermostability as well as proteins within living cells with distinct growth temperatures. Simultaneous characterization of protein and hydration water dynamics across diverse systems was achieved. Moreover, we performed water sorption isothermal measurements on three representative proteins to correlate the observed dynamics with the strength of the interaction energies governing each system. The experimental results underscore that proteins manifesting stronger attractive interactions with water display diffusionlike dynamics with higher flexibility upon hydration, concomitant with a reduced mobility in hydration water. Significantly, our findings suggest that, in fact, it is the interaction between protein and its hydration water that facilitates the transfer of mobility from water to protein, with stronger interactions correlating to greater protein flexibility and slower hydration water diffusion. Published by the American Physical Society 2024

Ye, Yongfeng (ORCID:0009000792374198)↗
DOE OSTI2021

Long-term strength retrogression of silica-enriched oil well cement: A comprehensive multi-approach analysis

The strength retrogression of a Class G cement enriched by adding 60–80% silica cured under the condition of 200 °C and 50 MPa were investigated by multiple different analysis methods. Short-term strength analysis suggests sonic strength testing is a poor indicator of real mechanical strength at such curing condition. Long-term testing up to 142 d shows all designed systems experiences dramatic deterioration in physical and mechanical properties, such as compressive strength, Young's modulus, water permeability and gas permeability. Further testing was conducted using X-ray diffraction, thermal gravimetric analysis, mercury intrusion and scanning electron microscope. The study reveals that the set cement experiences significant microstructure coarsening with increasing curing time, especially after 30 d curing. The strength retrogression and microstructure coarsening seem to be accompanied with the continued consumption of silica, and are likely caused by the gradual conversion of semi-crystalline C-S-H into crystalline tobermorite and xonolite over the long-term curing.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Coulomb excitation of the | T z | = 1 2 , A = 23 mirror pair

Background: Electric-quadrupole ( E 2 ) strengths relate to the underlying quadrupole deformation of a nucleus and present a challenge for many nuclear theories. Additionally, mirror nuclei in the vicinity of the line of N = Z represent a convenient laboratory for testing deficiencies in such models, making use of the isospin symmetry of the systems. Purpose: Uncertainties associated with literature E 2 strengths in Mg 23 are some of the largest in T z = | 1 2 | nuclei in the s d shell. The purpose of the present paper is to improve the precision with which these values are known, to enable better comparison with theoretical models. Methods: Coulomb-excitation measurements of Mg 23 and Na 23 were performed at the TRIUMF-ISAC facility using the TIGRESS spectrometer. They were used to determine the E 2 matrix elements of mixed E 2 / M 1 transitions. Results: Reduced E 2 transition strengths, B ( E 2 ) , were extracted for Mg 23 and Na 23 . Their precision was improved by factors of approximately 6 for both isotopes, while agreeing within uncertainties with previous measurements. Conclusions: A comparison was made with both shell-model and ab initio valence-space in-medium similarity renormalization group calculations. Valence-space in-medium similarity renormalization group calculations were found to underpredict the absolute E 2 strength, in agreement with previous studies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Energy-Storing Cryogenic Carbon Capture™ for Utility and Industrial-scale Processes (Final Report)

This project leverages work completed under funding from previous U.S. Department of Energy (DOE) projects and other sources of funding around the Cryogenic Carbon Capture Process™ (CCC). The purpose of this project is to further develop a perturbation of the CCC process that stores energy called the Cryogenic Carbon Capture™ Energy Storing (CCC-ES) process. The successful completion of the tasks in this project has prepared the CCC-ES process for scaling and developed initial plans and a feasibility analysis for an engineering-scale or small-commercial scale system that can store at least 10 MWh of energy. The specific areas of work in this project are: (1) Develop a conceptual, site-specific integrated process flow diagram: Sustainable Energy Solutions (SES) developed a conceptual, site-specific plan including a process flow diagram for integrating CCC-ES at a specific location. The proposed system was based on a typical engineering-scale CCC system designed to capture 30-50 metric tonnes of CO 2 per day (TPD), with modifications and additional changes and equipment put in place to add the energy storage element to the system. The 30-50 TPD scale corresponds to the required 10 MWh of stored energy. This task includes updating simulation software for transient analysis. SES also coordinated with the Jim Bridger Power Plant in Point of Rocks, Wyoming to get site-specific data. Using these data, SES completed site-specific preliminary process flow diagrams, estimated capital and operating costs for the CCC-ES system, and used the upgraded software package to estimate the primary figures of merit. (2) Complete a technoeconomic analysis (TEA): SES completed a full-scale TEA of the CCC-ES system to meet specific success criteria. This TEA used process information from the host site selected above. (3) Technology and data gap assessment for the CCC-ES process: As part of the technology gap assessment, SES performed an assessment of the best alternative energy storage solutions including figures of merit and operational strengths and weaknesses. SES then compared the proposed system with a discussion of how it addresses the weaknesses of alternative systems, showing for example a cost of stored energy at less than $50/MWh and with a roundtrip efficiency of greater than 95%. This assessment includes technical and other risk analyses and technology gaps with research and development needs to commercialize the process by 2030. Finally, work includes a commercialization roadmap/development pathway outlining the major milestones to move to a commercially operating CCC-ES system. (4) Phase II pre-FEED project plan: SES completed a project plan for the Phase II pre-FEED analysis using the same host site as in the Phase I conceptual study.

03 NATURAL GAS↗
DOE OSTI2022

Hydrogen bond–induced aqueous-phase surface modification of nanocellulose and its mechanically strong composites

Aqueous-phase surface modification of nanocellulose is desirable because nanocellulose is generally produced via water-based fibrillation. In this study, a hydrogen bond–induced surface modification of cellulose nanofibrils (CNFs) in water was developed. Tannic acid and polyvinylpyrrolidone were chosen to modify the CNFs because of their strong capacity for hydrogen bond formation. By tuning the hydrogen bond formation between CNFs, tannic acid, and polyvinylpyrrolidone, CNFs with different surface hydrophilicity were achieved. Additionally, the modified CNFs can assemble into strong and tough composites owing to the hydrogen bond network in the system. Modified CNFs demonstrated 76% higher tensile strength and 100% higher toughness than those of unmodified CNFs, reaching 162 MPa and 12.7 MJ/m 3 , respectively. This study provides a new water-based modification strategy for the nanocellulose, leading the way toward producing strong nanocellulose composites via noncovalent interaction.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology

Semiempirical methods like density functional tight-binding (DFTB) allow extensive phase space sampling, making it possible to generate free energy surfaces of complex reactions in condensed-phase environments. Such a high efficiency often comes at the cost of reduced accuracy, which may be improved by developing a specific reaction parametrization (SRP) for the particular molecular system. Thiol–disulfide exchange is a nucleophilic substitution reaction that occurs in a large class of proteins. Its proper description requires a high-level ab initio method, while DFT-GAA and hybrid functionals were shown to be inadequate, and so is DFTB due to its DFT-GGA descent. We develop an SRP for thiol–disulfide exchange based on an artificial neural network (ANN) implementation in the DFTB+ software and compare its performance to that of a standard SRP approach applied to DFTB. Furthermore, as an application, we use both new DFTB-SRP as components of a QM/MM scheme to investigate thiol–disulfide exchange in two molecular complexes: a solvated model system and a blood protein. Demonstrating the strengths of the methodology, highly accurate free energy surfaces are generated at a low cost, as the augmentation of DFTB with an ANN only adds a small computational overhead.

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

Nanolatticed Architecture Mitigates Damage in Shark Egg Cases

Structural versatility and multifunctionality of biological materials have resulted in countless bioinspired strategies seeking to emulate the properties of nature. The nanostructured egg case of swell sharks is one of the toughest permeable membranes known and, thus, presents itself as a model system for materials where the conflicting properties, strength and porosity, are desirable. The egg case possesses an intricately ordered structure that is designed to protect delicate embryos from the external environment while enabling respiratory and metabolic exchange, achieving a tactical balance between conflicting properties. Herein, structural analyses revealed an enabling nanolattice architecture that constitutes a Bouligand-like nanoribbon hierarchical assembly. Three distinct hierarchical architectural adaptations enhance egg case survival: Bouligand-like organization for in-plane isotropic reinforcement, noncylindrical nanoribbons maximizing interfacial stress distribution, and highly ordered nanolattices enabling permeability and lattice-governed toughening mechanisms. Furthermore, these discoveries provide fundamental insights for the improvement of multifunctional membranes, fiber-reinforced soft composites, and mechanical metamaterials.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Measuring magnetic flux suppression in high-power laser–plasma interactions

Here, Biermann battery magnetic field generation driven by high power laser–solid interactions is explored in experiments performed with the OMEGA EP laser system. Proton deflectometry captures changes to the strength, spatial profile, and temporal dynamics of the self-generated magnetic fields as the target material or laser intensity is varied. Measurements of the magnetic flux during the interaction are used to help validate extended magnetohydrodynamic (MHD) simulations. Results suggest that kinetic effects cause suppression of the Biermann battery mechanism in laser–plasma interactions relevant to both direct and indirect-drive inertial confinement fusion. Experiments also find that more magnetic flux is generated as the target atomic number is increased, which is counter to a standard MHD understanding.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Quantum vacuum processes in the extremely intense light of relativistic plasma mirror sources

Abstract The advent of petawatt-class laser systems allows generating electromagnetic fields of unprecedented strength in a controlled environment, driving increasingly more efforts to probe yet unobserved processes through their interaction with the quantum vacuum. Still, the lowest intensity scale governing these effects lies orders of magnitude beyond foreseen capabilities, so that such endeavor is expected to remain extremely challenging. In recent years, however, plasma mirrors have emerged as a promising bridge across this gap, by enabling the conversion of intense infrared laser pulses into coherently focused Doppler harmonic beams lying in the X-UV range. In this work, we present predictions on the quantum vacuum signatures produced when such beams are focused to intensities between 10 24 and 10 28 W cm −2 , specifically photon–photon scattering and electron–positron pair creation. These signatures are computed via the stimulated vacuum formalism, combined with a model of perfectly focused beam built from PIC-generated harmonics spectra, and implemented on state-of-the-art massively parallel numerical tools. In view of identifying experimentally favorable configurations, we also consider the coupling of the focused harmonic beam with an auxiliary optical beam, and provide comparison with other established schemes. Our results show that a single coherently focused harmonic beam can produce as much scattered photons as two infrared pulses in head-on collision, and confirm that the coupling of the harmonic beam to an auxiliary beam gives rise to significant levels of inelastic scattering, and hence holds the potential to strongly improve the attainable signal to noise ratios in experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Direct time-domain determination of electron-phonon coupling strengths in chromium

In this work, we report the results of an ultrafast, direct structural measurement of optically pumped phonons in a Cr thin film using ultrashort x-ray pulses from a free-electron laser. In addition to measuring and confirming the known long-wavelength dispersion relation of Cr along a particular acoustic branch, we are able to determine the relative phase of the phonons as they are generated. The Cr sample exhibits two generation mechanisms for the phonons: the releasing of a preexisting charge density wave at higher frequencies, and the creation of an acoustic strain pulse via laser heating that dominates at lower frequencies. Furthermore, for the latter mechanism, we are able to measure the frequency dependence of the time required to generate the phonons. To explain the observed magnitude and slope of the delays, we perform first-principles simulations in the framework of density functional perturbation theory and ab initio molecular dynamics to fit anharmonic phonon models. In conclusion, these results show that the wave-vector dependence of the electron-phonon coupling is the driving mechanism behind the delay times: Phase-space limitation leads to higher times near the zone center. The absolute magnitudes of the delay times measured are found to be much shorter than the equilibrium electron-phonon coupling times we compute, indicating that the coupling strength is greatly enhanced when the electronic system is out of equilibrium with the lattice, as has been seen in bismuth and other systems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Exceptional fracture toughness of CrCoNi-based medium- and high-entropy alloys at 20 kelvin

Medium- and high-entropy alloys based on the CrCoNi-system have been shown to display outstanding strength, tensile ductility and fracture toughness (damage-tolerance properties), especially at cryogenic temperatures. Here we examine the J Ic and (back-calculated) K JIc fracture toughness values of the face-centered cubic, equiatomic CrCoNi and CrMnFeCoNi alloys at 20 K. At flow stress values of ~1.5 GPa, crack-initiation K JIc toughnesses were found to be exceptionally high, respectively 235 and 415 MPa√m for CrMnFeCoNi and CrCoNi, with the latter displaying a crack-growth toughness K ss exceeding 540 MPa√m after 2.25 mm of stable cracking, which to our knowledge is the highest such value ever reported. Characterization of the crack-tip regions in CrCoNi by scanning electron and transmission electron microscopy reveal deformation structures at 20 K that are quite distinct from those at higher temperatures and involve heterogeneous nucleation, but restricted growth, of stacking faults and fine nanotwins, together with transformation to the hexagonal closed-packed phase. The coherent interfaces of these features can promote both the arrest and transmission of dislocations to generate respectively strength and ductility which strongly contributes to sustained strain hardening. Indeed, we believe that these nominally single-phase, concentrated solid-solution alloys develop their fracture resistance through a progressive synergy of deformation mechanisms, including dislocation glide, stacking-fault formation, nano-twinning and eventually in situ phase transformation, all of which serve to extend continuous strain hardening which simultaneously elevates strength and ductility (by delaying plastic instability), leading to truly exceptional resistance to fracture.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Coastal Wetland Carbon Processes in a Warmer Climate (Final Report)

Coastal wetlands are global hotspots of carbon storage. Marshes, mangroves, and seagrass meadows account for about half of the total marine soil carbon budget and bury carbon at rates roughly equivalent to terrestrial forests despite occupying just 2.5% of Earth’s land area. Coastal wetlands have recently been recognized as important for storing carbon, but the future sink strength and carbon stock stability of these systems is uncertain because global change drivers such as temperature and elevated CO 2 disturb the complex ecology that drives high rates of soil carbon sequestration. The dynamics of coastal wetland carbon pools are not presently represented in earth system models. Our goals are to understand the influence of warming and elevated CO 2 on C cycling and to forecast the stability of tidal wetland soil carbon pools at the terrestrial-aquatic interface. We designed and implemented a novel field manipulation of elevated CO 2 and temperature and operated it from 2016 to 2020. We learned that plant communities and microbial communities respond differently to rising temperature, and that the net effects of these responses means that a modest amount of warming will increase tidal marsh carbon sequestration, while warming above that level will diminish the potential for additional carbon sequestration. In mathematical terms the system showed non-linear responses which are important for building forecast models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Magnetic Field Sensing via Optically Detected Magnetic Resonance and Spin Relaxometry Using Nitrogen Vacancies in Nanodiamonds

Quantum sensing is broadly defined as the use of quantum materials, quantum coherence, and/or quantum entanglement to measure physical quantities and/or to enhance the sensitivity of classical analytical measurements. Certain materials exhibit interesting quantum properties that have the potential to be utilized in quantum sensing applications. One such quantum property is electronic spin, which is utilized in this work. Here, we built a custom apparatus capable of conducting both optically detected magnetic resonance (ODMR) and spin relaxometry. The quantum material investigated was an ensemble of nitrogen vacancies (NV) in nanodiamonds. We have characterized the system and measured ODMR spectra for different strengths of the applied DC magnetic field and clearly observed the expected splitting of the resonances due to Zeeman splitting. We also have measured the spin relaxation times for two different powers of the applied AC magnetic field. The lower power dataset exhibited expected exponential temporal dependence of the relaxation of a modified spin state, whereas the higher power dataset exhibited stretched exponential dependence of the evolution of the modified spin state, indicating the presence of high-power phenomena that emerge that retard the relaxation of the spin state.

Lander, Gary↗
DOE OSTI2021

HIRM v1.0: a hybrid impulse response model for climate modeling and uncertainty analyses

Simple climate models (SCMs) are frequently used in research and decision-making communities because of their flexibility, tractability, and low computational cost. SCMs can be idealized, flexibly representing major climate dynamics as impulse response functions, or process-based, using explicit equations to model possibly nonlinear climate and Earth system dynamics. Each of these approaches has strengths and limitations. Here we present and test a hybrid impulse response modeling framework (HIRM) that combines the strengths of process-based SCMs in an idealized impulse response model, with HIRM's input derived from the output of a process-based model. This structure enables the model to capture some of the major nonlinear dynamics that occur in complex climate models as greenhouse gas emissions transform to atmospheric concentration to radiative forcing to climate change. As a test, the HIRM framework was configured to emulate the total temperature of the simple climate model Hector 2.0 under the four Representative Concentration Pathways and the temperature response of an abrupt 4 times CO 2 concentration step. HIRM was able to reproduce near-term and long-term Hector global temperature with a high degree of fidelity. Additionally, we conducted two case studies to demonstrate potential applications for this hybrid model: examining the effect of aerosol forcing uncertainty on global temperature and incorporating more process-based representations of black carbon into a SCM. The open-source HIRM framework has a range of applications including complex climate model emulation, uncertainty analyses of radiative forcing, attribution studies, and climate model development.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Magnetic Field Sensing via Optically Detected Magnetic Resonance and Spin Relaxometry Using Nitrogen Vacancies in Nanodiamonds

Quantum sensing is broadly defined as the use of quantum materials, quantum coherence, and/or quantum entanglement to measure physical quantities and/or to enhance the sensitivity of classical analytical measurements. Certain materials exhibit interesting quantum properties that have the potential to be utilized in quantum sensing applications. One such quantum property is electronic spin, which is utilized in this work. Here, we built a custom apparatus capable of conducting both optically detected magnetic resonance (ODMR) and spin relaxometry. The quantum material investigated was an ensemble of nitrogen vacancies (NV) in nanodiamonds. We have characterized the system and measured ODMR spectra for different strengths of the applied DC magnetic field and clearly observed the expected splitting of the resonances due to Zeeman splitting. We also have measured the spin relaxation times for two different powers of the applied AC magnetic field. The lower power dataset exhibited expected exponential temporal dependence of the relaxation of a modified spin state, whereas the higher power dataset exhibited stretched exponential dependence of the modified spin state, indicating the presence of high-power phenomena that emerge that retard the relaxation of the spin state.

Lander, Gary↗
DOE OSTI2022

Phase diagram of superconductivity in the integer quantum Hall regime

An interplay between pairing and topological orders has been predicted to give rise to superconducting states supporting exotic emergent particles, such as Majorana particles obeying non-Abelian braid statistics. We consider a system of spin polarized electrons on a Hofstadter lattice with nearest-neighbor attractive interaction and solve the mean-field Bogoliubov–de Gennes equations in a self-consistent fashion, leading to gauge-invariant observables and a rich phase diagram as a function of the chemical potential, the magnetic field, and the interaction. As the strength of the attractive interaction is increased, the system first makes a transition from a quantum Hall phase to a skyrmion lattice phase that is fully gapped in the bulk but has topological chiral edge current, characterizing a topologically nontrivial state. This is followed by a vortex phase in which the vortices carrying Majorana modes form a lattice; the spectrum contains a low-energy Majorana band arising from the coupling between neighboring vortex-core Majorana modes but does not have chiral edge currents. For some parameters, a dimer vortex lattice occurs with no Majorana band. The experimental feasibility and the observable consequences of skyrmions as well as Majorana modes are indicated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Developing a Drilling Optimization System for Improved Overall Rate of Penetration in Geothermal Wells

Geothermal energy is renewable, reliable and environmentally friendly source of energy. The major cost in the development of geothermal wells is the actual drilling of the wells. The main objective of this paper is to introduce a new real-time drilling optimization system designed for granite formation to reduce the overall drilling cost. In this study, a drilling optimization system is verified using drilling data from Utah-Forge well 58-32. The drilling optimization system used the Utah-Forge well 58-32 data to achieve real-time unconfined compressive strength (UCS). Based on the UCS value from the previous feet, the system simulates the ROP for the next drilling feet. The drilling optimization system utilizes the Differential Evolution Algorithm (DEA), which is a metaheuristic method to search the space of solution, to find the best operating parameters (i.e. WOB and RPM) for the next drilling foot. The optimization algorithm takes a maximum cutter temperature into account as a constraint and avoids the accelerated wear. The developed drilling optimization system improves ROP responses and reduces the drilling cost of geothermal wells. The simulated ROP results from the system show a good agreement with the ROP from Utah-Forge well 58-32 drilling data. The drilling time before and after optimization for both intervals were presented.

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

Development and experimental study of an automated laser-foil-printing additive manufacturing system

Purpose This paper aims to present the development and experimental study of a fully automated system using a novel laser additive manufacturing technology called laser foil printing (LFP), to fabricate metal parts layer by layer. The mechanical properties of parts fabricated with this novel system are compared with those of comparable methodologies to emphasize the suitability of this process. Design/methodology/approach Test specimens and parts with different geometries were fabricated from 304L stainless steel foil using an automated LFP system. The dimensions of the fabricated parts were measured, and the mechanical properties of the test specimens were characterized in terms of mechanical strength and elongation. Findings The properties of parts fabricated with the automated LFP system were compared with those of parts fabricated with the powder bed fusion additive manufacturing methods. The mechanical strength is higher than those of parts fabricated by the laser powder bed fusion and directed energy deposition technologies. Originality/value To the best knowledge of authors, this is the first time a fully automated LFP system has been developed and the properties of its fabricated parts were compared with other additive manufacturing methods for evaluation.

Engineering↗