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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Molecular origin of viscoelasticity and influence of methylation in mesophase pitch

The viscoelastic and thermomechanical properties of pitches are responsible for their melt-spinning behavior, which is a critical step for manufacturing high-performance pitch-based carbon fibers. Here, we systematically explore the impact of methyl group modifications on the viscoelastic and thermal properties of mesophase pitches. We employ a range of atomistic modeling approaches, including Density Functional Theory (DFT), Density Functional Tight Binding (DFTB), and Classical Molecular Mechanics (MM), to provide detailed insights into the molecular interactions and structural changes. Further, our results revealed the molecular mechanisms that promote layered structures leading to the anisotropic nature of the viscoelastic behavior of mesophase pitch. Furthermore, we propose a modified molecular representation of naphthalene-based mesophase pitch based on the analysis of x-ray diffraction measurements. This study provides fundamental insights into the molecular structures of mesophase pitch and the role of methyl groups controlling its viscosity, which offer valuable insights into mesophase-based carbon fiber production.

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

The developments in modifying functionality of lignin and its application in biocomposites

With the advancement of sustainable material innovations, renewable natural biopolymers are gradually replacing traditional metal and petroleum-based synthetic materials due to their environmental friendliness, biodegradability, and economic advantages. Lignin, the second most abundant natural aromatic polymer in the plant kingdom, has emerged as a key candidate raw material for the development of green polymer systems because of its unique phenylpropane unit network structure, high carbon content, and rich functional group characteristics. However, challenges such as the inherent structural complexity, chemical inertness, and uneven molecular weight distribution of lignin limit its direct application. By employing modification strategies such as chemical functionalization and physical regulation, researchers can precisely control its reactivity, thermal stability, and interfacial compatibility, enabling the preparation of high-performance lignin-based functional composites. Here, this paper systematically reviews the principles and methodological advancements in lignin's multi-dimensional modification technology. It analyzes the mechanisms by which various chemical and physical modification techniques enhance the mechanical properties, functional responsiveness, and environmental adaptability of materials, and discusses innovative applications in fields such as intelligent packaging, biomedical materials, and energy storage devices. Furthermore, this review addresses the key challenges encountered in the high-value transformation of lignin, with the aim of offering a theoretical framework and technical pathway for the transformative development of lignin from agricultural and forestry by-products to functional material platforms.

Functional composites↗
DOE OSTI2020

Quantitative assessment of eddy viscosity rans models for turbulent mixed convection in a differentially heated plane channel

Turbulent mixed convection between two vertical, infinite parallel plates at different temperatures is studied using various two-equation turbulence models. The numerical simulations are performed at a turbulent Reynolds number of Re τ = 150 and a Grashof number of Gr = 9.6 × 10 5 . Comparisons are made against the highly trusted DNS results. Consistent with the DNS approach, the current simulations are performed using constant properties and the Boussinesq approximation to predict the influence of buoyancy. Previous studies have provided assessments of two-equation turbulence models for various scenarios, but often rely on a qualitative “eye” test in order to determine the most appropriate model to predict a given flow. This study aims to provide a new form of quantitative assessment that accounts for both the physics captured by the turbulence model as well as the magnitude of the system response quantities (SRQ) using a modified symmetric mean absolute percent error (SMAPE) method. This method is designed to be approachable to researchers at any level and can be applied to system response quantities from multiple research fields. Uncertainty quantification is also performed to determine the discretization error for each turbulence model. Recommendations are made as to which turbulence models best capture the physics – hydrodynamically and thermally – using both local and global validation metrics. Lastly, a sensitivity analysis is performed on the damping functions used in the most accurate models. This underpins the potential of model developments and adjustments most worth pursuing for buoyant flows. Finally, this framework provides a more physics-based comparative analysis of the selected turbulence models.

42 ENGINEERING↗
DOE OSTI2021

Stability and molecular pathways to the formation of spin defects in silicon carbide

Abstract Spin defects in wide-bandgap semiconductors provide a promising platform to create qubits for quantum technologies. Their synthesis, however, presents considerable challenges, and the mechanisms responsible for their generation or annihilation are poorly understood. Here, we elucidate spin defect formation processes in a binary crystal for a key qubit candidate—the divacancy complex (VV) in silicon carbide (SiC). Using atomistic models, enhanced sampling simulations, and density functional theory calculations, we find that VV formation is a thermally activated process that competes with the conversion of silicon (V Si ) to carbon monovacancies (V C ), and that VV reorientation can occur without dissociation. We also find that increasing the concentration of V Si relative to V C favors the formation of divacancies. Moreover, we identify pathways to create spin defects consisting of antisite-double vacancy complexes and determine their electronic properties. The detailed view of the mechanisms that underpin the formation and dynamics of spin defects presented here may facilitate the realization of qubits in an industrially relevant material.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Super-expansive thermo-reversible interstitial solid solution of nanocrystal superlattices with mesogens

Designing superlattices of nanocrystals to mimic and extend the properties of atomic crystals has been a long-standing motivation in materials chemistry. Interstitial solid solutions, such as steel, are well-studied atomic lattices in which mobile components move among the interstices. These materials exhibit unique properties, including reversible structural changes and phase transitions. Interstitial solid solutions possess unique dynamic structures and reversible responses, which motivate the creation of their colloidal equivalents. Here, in this study, we report a fully thermo-reversible colloidal interstitial solid solution by combining liquid crystals and nanocrystals functionalized with promesogenic ligands. Mesogen molecules fill and diffuse among the interstices of a superlattice, resulting in a super-large thermal expansivity. The approach uses a modular design of interparticle interactions, allowing control of interparticle distance, microstructure and transition between crystallographic forms.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Applying Dynamic Strain on Thin Oxide Films Immobilized on a Pseudoelastic Nickel-Titanium Alloy

Direct alteration of materials structure/function through strain is a burgeoning area of research that has allowed for novel properties of materials to emerge. Tuning materials structure can be achieved by controlling an external force imposed on materials and inducing stress-strain responses (i.e., applying dynamic strain). Electroactive thin films are typically deposited on shape or volume tunable elastic substrates, where mechanical loading (i.e. compression or tension) can affect films structure and function through imposed strain. Here we summarize methods for straining n-type doped titanium dioxide (TiO2) films prepared by a thermal treatment of a pseudo-elastic nickel-titanium alloy. The main purpose of the described methods is to study how strain affects electrocatalytic activities of metal oxide, specifically hydrogen evolution and oxygen evolution reactions. The same system can be adapted to study the effect of strain more broadly. Strain engineering can be applied for optimization of a material function, as well as for design of adjustable, multifunctional (photo)electrocatalytic materials under external stress control.

92 SC - Basic Energy Sciences (BES) (SC-22)↗
DOE OSTI2024

Enhancing actuation control in monolithic liquid crystal elastomer films with dual heat and light responsiveness

This study presents a dual heat and light-responsive monolithic liquid crystal elastomers (LCEs) film designed to enhance actuation control. The LCE films were capable of various motion types, including curvature reversal, oscillation, and sustainable flipping. By incorporating an azobenzene compound, the films exhibited additional functionalities such as enhanced curvature reversal, accelerated oscillation, and the ability to lock continuous flipping motion upon light stimulation. Furthermore, by adjusting the aspect ratio (AR) of a single film, different thermal motion states were realized, demonstrating the flexibility of this approach. Observations using an NIR camera confirmed temperature fluctuations corresponding to thermal exchange, and the influence of UV light on motion regulation was quantitatively analyzed. In conclusion, the ability to regulate motion through dual stimuli paves the way for improved dynamic motion control and thermal management in advanced robotic applications.

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

Responses of Boreal Forest Ecosystems and Permafrost to Climate Change and Disturbances: A Modeling Perspective

The north circumpolar region contains a large amount of carbon. This carbon storage is vulnerable due to permafrost degradation and wildfire disturbances under ongoing and projected climate change. Climate warming and wildfires change soil organic horizons gradually or abruptly, and modify permafrost thermal-hydrology and biogeochemistry, ecosystem structures, functions, and capability of sequestrating rising atmospheric CO2. Land models do not fully take accounts of these interactions and its complexity in the high latitude. This chapter describes a terrestrial ecosystem model with dynamic organic soil module (DOS-TEM) and its unique freezing-thawing algorithm, and presents key results of its applications mainly in boreal forests of Alaska. The DOS-TEM explicitly considers interactions of soil thermal and hydrological processes, permafrost degradation and the direct and indirect effects of wildfire disturbances, in addition to soil–plant C and N cycles. We first introduce four modules of DOS-TEM, focusing on its disturbance module and coupling with a dynamic organic soil module. Then we describe and validate DOS-TEM’s freezing-thawing algorithm and development based on two-directional Stefan algorithm (TDSA). Finally, we apply the DOS-TEM at site and region scales, with a focus on model ability to dynamically simulate soil organic thickness under warming and wildfires, and consequent impacts on permafrost in the Yukon River Basin. We conclude that land surface model development is urgently needed to include other critical landscape processes, such as thermalkarst and other disturbances, to synchronize thermal-hydrological-biogeochemical processes, and to incorporate an advanced understanding of biospheric feedbacks to atmosphere and ecosystems. Such a complexity of modeling scope is plausible with advancement of high performance computing.

Yi, Shuhua↗
DOE OSTI2025

Passive radiative thermal management using phase-change metasurfaces

Abstract Realizing innovative composite materials with passive thermal management capabilities and minimal ecological footprints is a challenging but much sought-after goal that would have a transformative effect on renewable energy sciences. We demonstrate an environmentally friendly metasurface utilizing vanadium dioxide (VO 2 ) that offers responsiveness to ambient temperature and potentially long-term stability. The metasurface enables passive thermal management by self-adjusting its absorptivity and emissivity response over a broad bandwidth ranging from visible to mid-infrared (IR) wavelengths. Above the VO 2 phase transition the metasurface exhibits increased mid-IR emissivity and reduced visible/near-IR absorptivity, creating an efficient radiative emission channel in the first atmospheric transparency window with reduced absorption of solar radiation. In contrast, below VO 2 ’s transition temperature, the metasurface increasingly absorbs sun light while minimizing mid-IR radiative heat losses. Moreover, a functional silicon layer eliminates the need for an additional capping layer commonly employed to protect VO 2 from environmental degradation. The additional protective layer often impedes the use and performance of VO 2 based devices in terrestrial as well as spacecraft applications. Therefore, the proposed durable and eco-friendly metasurface will be an excellent candidate for essential passive thermal regulation systems across residential and terrestrial applications.

42 ENGINEERING↗
NASA NTRS2010

Electrical Switching of Perovskite Thin-Film Resistors

Electronic devices that exploit electrical switching of physical properties of thin films of perovskite materials (especially colossal magnetoresistive materials) have been invented. Unlike some related prior devices, these devices function at room temperature and do not depend on externally applied magnetic fields. Devices of this type can be designed to function as sensors (exhibiting varying electrical resistance in response to varying temperature, magnetic field, electric field, and/or mechanical pressure) and as elements of electronic memories. The underlying principle is that the application of one or more short electrical pulse(s) can induce a reversible, irreversible, or partly reversible change in the electrical, thermal, mechanical, and magnetic properties of a thin perovskite film. The energy in the pulse must be large enough to induce the desired change but not so large as to destroy the film. Depending on the requirements of a specific application, the pulse(s) can have any of a large variety of waveforms (e.g., square, triangular, or sine) and be of positive, negative, or alternating polarity. In some applications, it could be necessary to use multiple pulses to induce successive incremental physical changes. In one class of applications, electrical pulses of suitable shapes, sizes, and polarities are applied to vary the detection sensitivities of sensors. Another class of applications arises in electronic circuits in which certain resistance values are required to be variable: Incorporating the affected resistors into devices of the present type makes it possible to control their resistances electrically over wide ranges, and the lifetimes of electrically variable resistors exceed those of conventional mechanically variable resistors. Another and potentially the most important class of applications is that of resistance-based nonvolatile-memory devices, such as a resistance random access memory (RRAM) described in the immediately following article, Electrically Variable Resistive Memory Devices (MFS-32511-1).

Liu, Shangqing↗
NASA NTRS1990

Thermal response of large area high temperature superconducting YBaCuO infrared bolometer

Thermal analysis of large area high temperature superconducting infrared detector operating in the equilibrium mode (bolometer) was performed. An expression for the temperature coefficient beta=1/R(dR/dT) in terms of the thermal conductance and the thermal time constant of the detector were derived. A superconducting transition edge bolometer is a thermistor consisting of a thin film superconducting YBaCuO evaporated into a suitable thermally isolated substrate. The operating temperature of the bolometer is maintained close to the midpoint of the superconducting transition region where the resistance R has a maximum dynamic range. A detector with a strip configuration was analyzed and an expression for the temperature rise (delta T) above the ambient due to a uniform illumination with a source of power density P(sub i) was calculated. An expression for the thermal responsivity of the detector was derived using the thermal diffusion analysis with appropriate boundary conditions. It was found that the thermal responsibility depends upon the spatial modulation frequency and the angular frequency of the incoming radiation. The problem of the thermal cross talk between different detector elements was addressed. In the case of monolithic HTS detector array with a row of square elements of dimensions 2a and CCD or CID readout electronics the thermal spread function was derived for different spacing between elements. This analysis can be critical for future design and applications of large area focal plane arrays as broad band optical detectors made of granular thin films HTS YBaCuO.

Khalil, Ali E.↗
NASA NTRS1991

Thermal response of large area high temperature superconducting YBaCuO infrared bolometers

Thermal analysis of large area high temperature superconducting infrared detector operating in the equilibrium mode (bolometer) was performed. An expression for the temperature coefficient beta = 1/R(dR/dT) in terms of the thermal conductance and the thermal time constant of the detector were derived. A superconducting transition edge bolometer is a thermistor consisting of a thin film superconducting YBaCuO evaporated into a suitable thermally isolated substrate. The operating temperature of the bolometer is maintained close to the midpoint of the superconducting transition region where the resistance R has a maximum dynamic range. A detector with a strip configuration was analyzed and an expression for the temperature rise (delta T) above the ambient due to a uniform illumination with a source of power density was calculated. An expression for the thermal responsibility depends upon the spatial modulation frequency and the angular frequency of the incoming radiation. The problem of the thermal cross talk between different detector elements was addressed. In the case of monolithic HTS detector array with a row of square elements of dimensions 2a and CCD or CID readout electronics the thermal spread function was derived for different spacing between elements.

Khalil, Ali E.↗
NASA NTRS1995

Consequences of the large ambipolar electric field in the solar wind

The parallel electric field in the solar wind is much smaller than the V x B motional electric field, yet in the proper dimensions units it is very 'large'. At the orbit of earth it is within a few percent of being at the Dreicer limit. This 'large' electric field is required for quasi-neutrality; it will be shown to have interesting consequences for the electron velocity distribution function and the description of transport of heat. Interestingly, a similar dimensionless situation also occurs at the base of the transition region, while below the transition region the dimensionless electric field is very weak. These facts suggest a new way to look at the thermal-suprathermal dichotomy in velocity distributions as the response of a plasma where charge neutrality requires such large dimensionless electric fields.

Scudder, J. D.↗
NASA NTRS2000

The Life Cycle Application of Intelligent Software Modeling for the First Materials Science Research Rack

Marshall Space Flight Center (MSFC) has been funding development of intelligent software models to benefit payload ground operations for nearly a decade. Experience gained from simulator development and real-time monitoring and control is being applied to engineering design, testing, and operation of the First Material Science Research Rack (MSRR-1). MSRR-1 is the first rack in a suite of three racks comprising the Materials Science Research Facility (MSRF) which will operate on the International Space Station (ISS). The MSRF will accommodate advanced microgravity investigations in areas such as the fields of solidification of metals and alloys, thermo-physical properties of polymers, crystal growth studies of semiconductor materials, and research in ceramics and glasses. The MSRR-1 is a joint venture between NASA and the European Space Agency (ESA) to study the behavior of different materials during high temperature processing in a low gravity environment. The planned MSRR-1 mission duration is five (5) years on-orbit and the total design life is ten (IO) years. The MSRR-1 launch is scheduled on the third Utilization Flight (UF-3) to ISS, currently in February of 2003). The objective of MSRR-1 is to provide an early capability on the ISS to conduct material science, materials technology, and space product research investigations in microgravity. It will provide a modular, multi-user facility for microgravity research in materials crystal growth and solidification. An intelligent software model of MSRR-1 is under development and will serve multiple purposes to support the engineering analysis, testing, training, and operational phases of the MSRR-1 life cycle development. The G2 real-time expert system software environment developed by Gensym Corporation was selected as the intelligent system shell for this development work based on past experience gained and the effectiveness of the programming environment. Our approach of multi- uses of the simulation model and its intuitive graphics capabilities is providing a concurrent engineering environment for rapid prototyping and development. Operational schematics of the MSRR-1 electrical, thermal control, vacuum access, and gas supply systems, and furnace inserts are represented graphically in the environment. Logic to represent first order engineering calculations is coded into the knowledge base to simulate the operational behavior of the MSRR-1 systems. An example of engineering data provided includes electrical currents, voltages, operational power, temperatures, thermal fluid flow rates. pressures, and component status indications. These type of data are calculated and displayed at appropriate instrumentation points, and the schematics are animated to reflect the simulated operational status of the MSRR-1. The software control functions are also simulated to represent appropriate operational behavior based on automated control and response to commands received by the crew or ground controllers. The first benefit of this simulation environment is being realized in the high fidelity engineering analysis results from the electrical power system G2 model. Secondly, the MSRR-1 simulation model will be embedded with a hardware mock-up of the MSRR-1 to provide crew training on MSRR-1 integrated payload operations. G2 gateway code will output the simulated instrumentation values, termed as telemetry, in a flight-like data stream so that the crew has realistic and accurate simulated MSRR-1 data on the flight displays which will be designed for crew use. The simulation will also respond appropriately to crew or ground initiated commands, which will be part of normal facility operations. A third use of the G2 model is being planned; the MSRR-1 simulation will be integrated with additional software code as part of the test configuration of the primary onboard computer, or Master Controller, for MSRR-1. We will take advantage of the G2 capability to simulate the flight like data stream to test flight software responses and behavior. A fourth use of the G2 model will be to train the Ground Support Personnel that will monitor the MSRR-1 systems and payloads while they are operating aboard the ISS. The intuitive, schematic based environment will provide an excellent foundation for personnel to understand the integrated configuration and operation of the MSRR-1, and the anticipated telemetry feedback based on operational modes of the equipment. Expert monitoring features will be enhanced to provide a smart monitoring environment for the operators. These features include: (1) Animated, intuitive schematic-based displays which reflect telemetry values, (1) Real-time plotting of simulated or incoming sensor values, (3) High/Low exception monitoring for analog data, (4) Expected state monitoring for discrete data, (5) Data trending, (6) Automated malfunction procedure execution to diagnose problems, (7) Look ahead capability to planned MSRR-1 activities in the onboard timeline. And finally, the logic to calculate telemetry values will be deactivated, and the same environment will interface to the incoming data for the real-time telemetry stream to schematically represent the onboard hardware configuration. G2 will be the foundation for the real-time monitoring and control environment. In summary, our MSRR-1 simulation model spans many elements of the life cycle development of this project: Engineering Analysis, Test and Checkout, Training of Crew and Ground Personnel, and Real-time monitoring and control. By utilizing the unique features afforded by an expert system development environment, we have been able to synergize a powerful tool capable of addressing our project needs at every phase of project development.

Rice, Amanda↗
NASA NTRS1995

Coupled Ablation, Heat Conduction, Pyrolysis, Shape Change and Spallation of the Galileo Probe

The Galileo probe enters the atmosphere of Jupiter in December 1995. This paper presents numerical methodology and detailed results of our final pre-impact calculations for the heat shield response. The calculations are performed using a highly modified version of a viscous shock layer code with massive radiation coupled with a surface thermochemical ablation and spallation model and with the transient in-depth thermal response of the charring and ablating heat shield. The flowfield is quasi-steady along the trajectory, but the heat shield thermal response is dynamic. Each surface node of the VSL grid is coupled with a one-dimensional thermal response calculation. The thermal solver includes heat conduction, pyrolysis, and grid movement owing to surface recession. Initial conditions for the heat shield temperature and density were obtained from the high altitude rarefied-flow calculations of Haas and Milos. Galileo probe surface temperature, shape, mass flux, and element flux are all determined as functions of time along the trajectory with spallation varied parametrically. The calculations also estimate the in-depth density and temperature profiles for the heat shield. All this information is required to determine the time-dependent vehicle mass and drag coefficient which are necessary inputs for the atmospheric reconstruction experiment on board the probe.

Milos, Frank S.↗
DOE OSTI2022

Role of morphology in defect formation and photo-induced carrier instabilities in amorphous indium oxide

Ab initio molecular dynamics liquid-quench simulations and hybrid density functional calculations are performed to model the effects of room-temperature atomic fluctuations and photo-illumination on the structural and electronic properties of amorphous sub-stoichiometric In 2 O 2.96 . A large configurational ensemble is employed to reliably predict the distribution of localized defects as well as their response to the thermal and light activation. The results reveal that the illumination effects on the carrier concentration are greater in amorphous configurations with shorter In–O bond length and reduced polyhedral sharing as compared to the structures with a more uniform morphology. Further, the obtained correlation between the photo-induced carrier density and the reduction in the number of fully coordinated In-atoms implies that metal oxides with a significant fraction of crystalline/amorphous interfaces would show a more pronounced response to illumination. Photo-excitation also produces In–O 2 –In defects that have not been previously found in sub-stoichiometric amorphous oxides; these defects are responsible for carrier instabilities due to overdoping.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1982

Extension of service life of rigid transfer lines /SMDC/

The results of a life evaluation program on rigid explosive transfer lines, which are used to initiate aircraft emergency crew escape functions, are presented in order to provide quantitative information on rigid explosive transfer lines which can contribute to responsible, conservative, service life determinations. The program involved the development of a test methodology, testing of the three types of transfer lines in use in the U.S., testing of these lines following a repeat of the thermal test conducted in the original qualification, and conducting a degradation investigation. Results from the testing of more than 800 components showed that rigid explosive transfer lines were not affected by age, service, or a repeat of the thermal qualification tests on full-service lines. The explosive degradation limits were approximated and the mechanisms examined. It is concluded that the service lives of rigid explosive transfer lines should be considered for extension in order to provide cost savings and increased system reliability.

Bement, L. J.↗
NASA NTRSDate not supplied

An Overview of Experiments in The Entry Systems Modeling Project

The Entry Systems Modeling (ESM) project has invested in experiments designed to enhance understanding of salient interactions between thermal protection materials (TPS) and mission-relevant planetary entry environments. An arc-jet campaign has been carried out at the Aerodynamic Heating Facility (AHF) to investigate the spallation of fiber particles as a function of gas composition and to measure the effect of pyrolysis gas flow on the in-depth temperature response of phenolic impregnated carbon ablator (PICA). Moreover, fundamental insights into the pyrolysis and oxidation mechanisms of the phenolic binding agent of FiberForm will be discussed. Finally, two new apparatus developed at NASA will be presented that were designed to interrogate phenomena associated with the production of gases and particles generated under simulated flight conditions.

Material Response↗