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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 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Orthorhombic cerium(III) carbonate hydroxide studied by synchrotron powder X-ray diffraction

Cerium(III) carbonate is a precursor material for the synthesis of various Ce-containing compounds. In this work, a synchrotron powder X-ray diffraction study of commercially obtained ‘cerium(III) carbonate hydrate' indicates that multiple Ce-containing phases are present. The majority phase CeCO 3 OH (52.49% wt ) was refined using an orthorhombic Pmcn structure model with a = 5.01019 (2) Å, b = 8.55011 (4) Å and c = 7.31940 (4) Å, which is based on a reported structure for the lanthanoid carbonate mineral ancylite. Additionally, a substantial portion of the precursor material is cubic cerium(IV) oxide (47.12% wt ).

08 HYDROGEN↗
DOE OSTI2024

Structural and mechanical properties of monolayer amorphous carbon and boron nitride

Amorphous materials exhibit various characteristics that are not featured by crystals and can sometimes be tuned by their degree of disorder (DOD). Here, we report results on the mechanical properties of monolayer amorphous carbon (MAC) and monolayer amorphous boron nitride (maBN) with different DOD. The pertinent structures are obtained by kinetic-Monte-Carlo (kMC) simulations using machine-learning potentials (MLP) with density-functional-theory (DFT)-level accuracy. An intuitive order parameter, namely the areal fraction F x occupied by crystallites within the continuous random network, is proposed to describe the DOD. We find that F x captures the essence of the DOD: Samples with the same F x but different sizes and arrangements of crystallites, obtained using two distinct kMC procedures, have virtually identical radial distributions functions as well as bond-length and bond-angle distributions. Furthermore, by simulating the fracture process with molecular dynamics, we found that the mechanical responses of MAC and maBN before fracture are mainly determined by F x and are insensitive to the sizes and specific arrangements and to some extent the numbers and area distributions of the crystallites. The behavior of cracks in the two materials is analyzed and found to mainly propagate in meandering paths in the CRN region and to be influenced by crystallites in distinct ways that toughen the material. Furthermore, the present results reveal the relation between structure and mechanical properties in amorphous monolayers and may provide a universal toughening strategy for 2D materials.

2-dimensional systems↗
NASA NTRS1991

Carbon and oxygen isotope composition of carbonates from an L6 chondrite: Evidence for terrestrial weathering from the Holbrook meteorite

Terrestrial weathering in meteorites is an important process which alters pristine elemental and isotopic abundances. The Holbrook L6 chondrite fell in 1912. Material was recovered at the time of the fall, in 1931, and 1968. The weathering processes operating on the freshly fallen meteorite in a semi-arid region of northeastern Arizona have been studied after a ground residence of 19 and 56 years. It has been shown that a large portion of the carbonate material in 7 Antarctic ordinary chondrites either underwent extensive isotopic exchange with atmospheric CO2, or formed recently in the Antarctic environment. In fact it has been demonstrated that hydrated Mg-carbonates, nesquehonite and hydromagnesite, formed in less than 40 years on LEW 85320. In order to help further constrain the effects of terrestrial weathering in meteorites, the carbon and oxygen isotopes extracted from carbonates of three different samples of Holbrook L6: a fresh sample at the time of the fall in 1912, a specimen collected in 1931, and a third specimen collected at the same site in 1968.

Socki, R. A.↗
DOE OSTI2023

Methods for forming silicon-silicon oxide-carbon composites for lithium ion cell electrodes

Composite silicon based materials are described that are effective active materials for lithium ion batteries. The composite materials comprise processed, e.g., high energy mechanically milled, silicon suboxide and graphitic carbon in which at least a portion of the graphitic carbon is exfoliated into graphene sheets. The composite materials have a relatively large surface area, a high specific capacity against lithium, and good cycling with lithium metal oxide cathode materials. The composite materials can be effectively formed with a two-step high energy mechanical milling process. In the first milling process, silicon suboxide can be milled to form processed silicon suboxide, which may or may not exhibit crystalline silicon x-ray diffraction. In the second milling step, the processed silicon suboxide is milled with graphitic carbon. Composite materials with a high specific capacity and good cycling can be obtained in particular with balancing of the processing conditions.

Anguchamy, Yogesh Kumar↗
DOE OSTI2021

Experimental and computational analysis of bending fatigue failure in chopped carbon fiber chip reinforced composites

With a better balance among good mechanical performance, high freedom of design, and low material and manufacturing cost, chopped carbon fiber chip reinforced sheet molding compound (SMC) composites show great potential in different engineering applications. Here in this paper, bending fatigue behaviors of SMC composites considering the heterogeneous fiber orientation distributions have been thoroughly investigated utilizing both experimental and computational methods. First, four-point bending fatigue tests are performed with designed SMC composites, and the local modulus is adopted as a metric to represent the local fiber orientation of two opposing sides. Interestingly, SMC composites with and without large discrepancy in local modulus of opposing sides show different fatigue behaviors. Interrupted tests are conducted to explore the bending fatigue failure mechanism, and the damage processes of valid specimens are also closely examined. We find that the fatigue failure of SMC composites under four-point bending is governed by crack propagation instead of crack initiation. Because of this, the heterogeneous local fiber orientations of both sides of the specimen influence fatigue life. The microstructure of the lower side shows a direct influence while that of the upper side also exhibiting influence which becomes more prominent for high cycle fatigue cases. Furthermore, a hybrid micro–macro computational model is proposed to efficiently study the cyclic bending behavior of SMC composites. The region of interest is reconstructed with a modified random sequential absorption algorithm to conserve all the microstructural details including the heterogeneous fiber orientation, while the rest of the regions are modeled as homogenized macro-scale continua. Combined with a framework to capture the progressive fatigue damage under cyclic bending, the bending fatigue behaviors of SMC composites are accurately captured by the hybrid computational model comparing with our experimental analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tribochemical Conversion of Methane to Graphene and Other Carbon Nanostructures: Implications for Friction and Wear

Tribochemistry involves chemical reactions occurring at sliding contact interfaces in the presence of gaseous and/or liquid media. It often leads to the formation of a solid reaction film (also termed boundary film) which controls friction and wear and hence the efficiency and reliability of moving mechanical systems (such as engines). Here we demonstrate tribochemical conversion of methane to graphene, nano-onion, and disordered carbons on the sliding surfaces of Ni-, Cu-, and CuNi-containing VN coatings at atmospheric pressure and room temperature, providing 2-3 orders of magnitude reduction in wear and similar to 50% reduction in friction compared to those of the uncoated steels. Transmission electron microscopy confirms that graphene forms preferably on metal rich nanoclusters of the composite coatings, while the carbon nano-onions are scattered throughout the carbon tribofilm. Ab initio molecular dynamics simulations elucidate underlying mechanisms involved in the tribochemical conversion of methane to carbon- based nanostructures in support of microscopic observations. These scientific findings may lead to new materials technologies that can use methane as a source for continuous and in situ lubrication. For example, there is an urgent need to curtail the uses of lubricating oils in natural gas compressors and engines as they contaminate the natural gas being compressed or burnt.

36 MATERIALS SCIENCE↗
NASA NTRS2004

Scatter in Carbon/Silicon Carbide (C/SiC) Composites Quantified

Carbon-fiber-reinforced silicon carbide matrix (C/SiC) composites processed by chemical vapor infiltration are candidate materials for aerospace thermal structures. Carbon fibers can retain properties at very high temperatures, but they are known to have poor oxidation resistance in adverse, high-temperature environments. Nevertheless, the combination of CVI-SiC matrix with higher stiffness and oxidation resistance, the interfacial coating, and additional surface-seal coating provides the necessary protection to the carbon fibers, and makes the material viable for high-temperature space applications operating under harsh environments. Furthermore, C/SiC composites, like other ceramic matrix composites (CMCs), exhibit graceful non-catastrophic failure because of various inherent energy dissipating mechanisms. The material exhibits nonlinearity in deformation even at very low stress levels. This is the result of the severe matrix microcracking present in the as processed composite because of large differences between the coefficients of thermal expansion of the fiber and the matrix. Utilization of these advanced composites in next generation space vehicles will require innovative structural configurations, updated materials, and refined analyses. Structural safety issues for these vehicles are in direct competition with performance and cost. One would have to quantify the uncertainties associated with the design using formal probabilistic methods. Specifically four fundamental aspects on which analyses are based-- (1) loading conditions, (2) material behavior, (3) geometrical configurations, and (4) structural connections between the composite components and baseline structure--are stochastic in nature. A direct way to formally account for uncertainties is to develop probabilistic structural analysis methods where all participating variables are described by appropriate probability density functions. The present work, however, focuses on analyzing the stochastic material behavior of these advanced composites using formal probabilistic analysis methods. Often, some of the desirable property characteristics that allow composites to offer advantages over conventional structural materials (like tailoring of composite properties) and the complexity are in fact responsible for their greater statistical variability and the requirements for more characterization tests. Composite properties are anisotropic as well, having different properties in different directions. This means that characterization of a property such as stiffness--which will vary greatly depending on the orientation of the fiber relative to the direction of the testing--must be repeated for several different directions and loading conditions. The fabrication process for composites also introduces statistical variations in properties and geometry. A composite part is produced in a number of steps, each of which introduces statistical variability. The matrix is usually produced from a combination of raw materials; and the fiber, which has its own set of properties, is often coated or surface treated, introducing yet another source of variability.

Murthy, Pappu L. N.↗
NASA NTRS2018

Significance of DSMC Computed Aerothermal Environments in the Rarefied Regime for Atmospheric Entry Material Response

During Mars atmospheric entry, the Mars Science Laboratory (MSL) was protected by a 4.5 meters diameter ablative heatshield assembled in 113 tiles. The heatshield was made of NASA's flagship ablative material, the Phenolic Impregnated Carbon Ablator (PICA). Prior work compared the traditional one-dimensional and three-dimensional material response models at different locations in the heatshield. It was observed that the flow was basically one-dimensional in the nose and flank regions, but three-dimensional flow effects were observed in the outer flank. The objective of this work is to study the effects of the aerothermal environment on the material response. We extend prior work by computing aerothermal environments using the direct simulation Monte Carlo (DSMC) code SPARTA and the CFD code Data Parallel Line Relaxation (DPLR). SPARTA is used to compute environment in the rarefied regime prior to 48.4s of entry where the Knudsen number is such that the Navier-Stokes equations can be inaccurate. Similarly to previous work, the DPLR software is used to compute the hypersonic environment for laminar then turbulent boundary layer assumptions from 48.4 s up to 100 s after Entry Interface (EI) along the MSL 08-TPS-02/01a trajectory. We observe that extending the aerothermal environments to times prior to 48.4 s modifies the thermal response of the heat shield at the surface and in-depth; however the effects on the recession are minimal. Additionally, using the assumption of a turbulent boundary layer versus a laminar one leads to higher surface and in-depth temperatures, larger recession, and a displacement of the peak heating and peak recession location.

Aerothermal↗
DOE OSTI2024

Center for Lignocellulose Structure and Formation (CLSF)

Lignocellulose is the carbon- and energy-rich material synthesized by plants when they make secondary cell walls, e.g. in woody tissues. Plants annually convert gigatons of atmospheric CO 2 into these complex and useful biomaterials that comprise over half of all biological carbon on Earth. This biological conversion helps to reduce atmospheric CO 2 that contributes to climate change while generating renewable plant cell walls that are used commercially on a massive scale in the paper, timber and textile industries. Recent technical developments open new possibilities for use of modified wood and cellulose fibers as large-scale alternatives to steel, plastics, and other nonrenewable materials with high carbon footprints and energy inputs, as well as for generation of biofuels and bio-hydrogen. Despite the utility of plant-based biomaterials, many physical and biological aspects of cell wall structure and formation remain obscure, and this limits the current scope for engineering these renewable resources for greater utility.

09 BIOMASS FUELS↗
DOE OSTI2020

Decarburization and Carburization Behavior of Grade 91 Steel in Sodium Environments

Two heats of G91 steel have been investigated in sodium at 550-650°C to understand its corrosion behaviour, microstructural evolution, and tensile properties. Sodium exposure tests of subsized tensile and coupon specimens of G91 base metal and weldment were conducted in Argonne’s forced convection sodium materials testing loops. Maximum exposure times of ~39,000 h at 550°C, ~37,000 h at 600°C, and ~20,000 h at 650°C have been achieved, respectively. Thermal aging experiments of G91 steel were conducted in parallel, and the data of the sodium-exposed specimens were compared with the thermal aging data of the same heat to isolate the thermal aging effect from the effect of sodium exposure. It was found that the tensile strength of G91 steel can be reduced by more than 50% after sodium exposures at 650°C. The effect of a sodium environment on tensile properties is largely dependent on the carburization/decarburization behavior of G91 steel exposed to sodium. The carbon concentrations in sodium in Argonne’s SMT-1 and SMT-2 loops were determined by the equilibration method. The carbon activity in sodium was established by equilibrating high-purity nickel in sodium, analyzing the material for carbon, and using the reported data on the carbon solubility for this material. The carbon activity results were combined with the carbon solubility data in sodium to establish the carbon concentration in sodium. The carbon concentrations in the SMT-1 and SMT-2 loop were estimated to be 1.23 and 0.25 ppm, respectively. With this initial success, we will continue to monitor the carbon contents in the two loops to correlate the microstructural and mechanical property changes with the sodium purity. Future experiments will also consider sodium exposure tests in controlled carbon activities. Online monitoring and control of carbon contents in sodium in nuclear reactors would also be of interest. Thermodynamic analysis was conducted to understand the carburization-decarburization behavior of G91 steel exposed to sodium in the SMT-1 and SMT-2 loops. The equilibrium carbon activity in the alloy was evaluated by the thermodynamics of M 23 C 6 carbides. The calculated carburization-decarburization boundary showed that G91 would undergo decarburization at 650°C in the SMT-1 loop and carburization at 600°C in the SMT-2 loop, which is consistent with our findings from the sodium exposure tests. Future work will include thermodynamic analysis of the carbon concentration – activity relationship including the effect of carbide-forming elements, vanadium and niobium in G91 steel. Kinetics of carbon diffusion and the effect on microstructure and mechanical performance under various service conditions will also be investigated. The ultimate goal is to understand the mechanisms and the kinetics of carbon transfer in the sodium-steel system and to provide a basis for predicting the effect of long-term decarburization-carburization process on the integrity of reactor components.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Current Developments of Carbon Capture Storage and/or Utilization–Looking for Net-Zero Emissions Defined in the Paris Agreement

An essential line of worldwide research towards a sustainable energy future is the materials and processes for carbon dioxide capture and storage. Energy from fossil fuels combustion always generates carbon dioxide, leading to a considerable environmental concern with the values of CO2 produced in the world. The increase in emissions leads to a significant challenge in reducing the quantity of this gas in the atmosphere. Many research areas are involved solving this problem, such as process engineering, materials science, chemistry, waste management, and politics and public engagement. To decrease this problem, green and efficient solutions have been extensively studied, such as Carbon Capture Utilization and Storage (CCUS) processes. In 2015, the Paris Agreement was established, wherein the global temperature increase limit of 1.5 °C above pre-industrial levels was defined as maximum. To achieve this goal, a global balance between anthropogenic emissions and capture of greenhouse gases in the second half of the 21st century is imperative, i.e., net-zero emissions. Several projects and strategies have been implemented in the existing systems and facilities for greenhouse gas reduction, and new processes have been studied. This review starts with the current data of CO2 emissions to understand the need for drastic reduction. After that, the study reviews the recent progress of CCUS facilities and the implementation of climate-positive solutions, such as Bioenergy with Carbon Capture and Storage and Direct Air Capture. Future changes in industrial processes are also discussed.

Regufe, Maria João (ORCID:0000000327748302)↗
DOE OSTI2024

Impact of Insulation Strategies of Cross-Laminated Timber Assemblies on Energy Use, Peak Demand, and Carbon Emissions

Cross-Laminated Timber (CLT) panels have many structural benefits but do not have much thermal resistance. We have developed a solution to insulate CLT structures that uses high-performance insulation panels that provide R-values up to R40/inch. The CLT panels are made of layers of wood laminates (three, five, seven or more). The solution replaces some of the wood laminates in the CLT production with the insulation panels in a staggered fashion so that the wood laminates maintain contact throughout the panel, ensuring the CLT panel’s structural integrity. The insulated CLT panels have factory-installed water-resistive barriers reducing the installation time by eliminating installing insulation and water-resistive barriers on site. Per simulations, the CLT/insulation panel achieved code-required insulation levels with commonly available insulation materials. The significance of the thermal mass of CLT/insulation hybrid building envelopes was quantified by comparing the whole building energy performance and peak demand of traditional low mass and CLT wall assemblies resulting in up to 7% reduction in peak demand for cooling in Knoxville, TN, in a multifamily building. Buildings contribute over 40 percent of carbon emissions. The proposed CLT/insulation hybrid building envelope addresses both operational and embodied carbon by having high thermal resistances due to the embedded insulation sections and eliminating the use of high embodied carbon materials such as steel and concrete. The carbon benefit is estimated.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS2018

Inkjet Printing of Conductive Carbon Nanotubes

Systems and methods for forming conductive materials. The conductive materials can be applied using a printer in single or multiple passes onto a substrate. The conductive materials are composed of electrical conductors such as carbon nanotubes (including functionalized carbon nanotubes and metal-coated carbon nanotubes), grapheme, a polycyclic aromatic hydrocarbon (e.g. pentacene and bisperipentacene), metal nanoparticles, an inherently conductive polymer (ICP), and combinations thereof. Once the conductive materials are applied, the materials are dried and sintered to form adherent conductive materials on the substrate. The adherent conductive materials can be used in applications such as damage detection, particle removal, and smart coating systems.

Roberson, Luke B.↗
DOE OSTI2021

A Laboratory Corrosion Inhibition Study of Carbon Steel Using 2-Mercaptobenzothiazole (MBT) Under Post-Combustion CO2 Capture Conditions

Corrosion mitigation is an important aspect of amine-based post-combustion carbon dioxide (CO2) capture operations due to the desire to use less expensive but corrosion-vulnerable materials such as low carbon steels in the construction of a capture system. In this study, the corrosion behavior of A106 (grade B) carbon steel with an in-house proprietary amine-based solvent was investigated in a laboratory environment at 80°C using an organic corrosion inhibitor, 2-mercaptobenzothiazole (MBT). The corrosion inhibition mechanism was interpreted by electrochemical methods and surface analyses. The results revealed that the corrosion rates of carbon steel were significantly retarded using MBT. The critical inhibitor concentration was determined to be lie between 10 ppm and 50 ppm under the tested conditions.

Materials Science↗
DOE OSTI2024

Wholly Sustainable, Cost-Effective Carbon Fiber-Nylon Compounds CRADA 592 (Final Report)

Carbon fiber composites have attracted considerable attention due to the potential for substantial mass savings, with many examples now implemented in the low-volume luxury car market. However, migration to higher volume applications has been hindered by: (a) high material cost, (b) high processing times, and (c) perception of low Sustainability. This project will address all three of these barriers: (a) carbon fiber material to replace aluminum in structural components at a cost penalty of no more than $5/Kg-saved (aka weight buy), (b) fitting into high-rate processes for automotive production like injection molding, and (c) end-to-end Sustainable material – based on post industrial waste carbon fiber and nylon 66 and ability to recycle end-of-life auto parts. The opportunity lies in combining DowAksa capabilities in carbon fiber manufacturing, resin chemistry intermediate production with the unique testing capabilities inherent within PNNL. The teams from PNNL and DowAksa held several meetings virtually and in-person in Michigan and at PNNL, including a lab tour at PNNL. Throughout, the teams discussed DowAksa material sources, commercially available recycled base materials, and preliminary material properties. The teams also engaged in multiple discussions and evaluations of potential automotive applications based on the ideas suggested by PNNL. The teams discussed several potential automotive applications in which recycled carbon fiber and recycled PA resin can be used. The PNNL team identified 38 cast aluminum components that can potentially be assessed for redesign using the DowAksa materials system. The PNNL team also identified 27 polyamide components. The teams discussed the lists and narrowed it down to a handful of applications that are exterior and interior to common vehicle architectures. The team also considered semi-structural and structural components and short-listed the highest potential candidates, such as cross-car-beam. The cross-car beam was considered to be highly suitable and potentially viable demonstration applications based on the properties of the materials as well as the weight savings potentials and the reduction in embodied energy by utilizing wholly sustainable materials, since both materials, carbon fiber and resin, were derived from recycled materials. The next step was to reach out to potential OEMs and/or Tier1s who were interested in exploring such technology for future applications. However, the project was terminated, and no further discussions or exchange of information took place. No new data were generated, including no IP and no publications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

CO 2 –Based Dual–Tone Resists for Electron Beam Lithography

The increasing global environmental and energy crisis has urgently motivated the advancement of sustainable materials. Significant effort has been focused on developing new materials to replace the fossil-based resists in the semiconductor industry based on greener sources such as ice, dry ice, small organic molecules, and proteins. Such resist materials, however, have yet to meet the stringent requirements of high sensitivity, high resolution, reliable repeatability, and good compatibility with the current protocols. To this end, CO 2 -based polycarbonates (CO 2 -PCs) obtained from the copolymerization of CO 2 and epoxides are demonstrated as sustainable dual-tone (positive & negative tone) resists for electron beam lithography. By adjusting the chemical structure, developing agent, and molecular weight, the CO 2 -PCs present high sensitivities to electron beam (1.3/120 μC cm -2 ), narrow critical dimensions (29/58 nm), and moderate line edge roughness (4.6/26.7 nm) for negative and positive resists, respectively. Here, a deep understanding of the exposure mechanism of CO 2 -PC resists is provided on the basis of the Fourier transform infrared, Raman, and electron ionization mass spectroscopy. 2D photonic crystal devices are fabricated using the negative and positive CO 2 -PC resists, respectively, and both devices show distinct colors derived from their well-defined nanostructures, indicating the great practical potential of CO 2 -derived electron beam resists.

nanofabrication↗
DOE OSTI2024

Realization of Organocerium-Based Fullerene Molecular Materials Showing Mott Insulator-Type Behavior

Abstract Electron-rich organocerium complexes (C 5 Me 4 H) 3 Ce and [(C 5 Me 5 ) 2 Ce(ortho-oxa)], with redox potentials E 1/2 = –0.82 V and E 1/2 = –0.86 V versus Fc/Fc + respectively, were reacted with fullerene (C 60 ) in different stoichiometries to obtain molecular materials. Structurally characterized co-crystals: [(C 5 Me 4 H) 3 Ce] 2 •C 60 (1) and [(C 5 Me 5 ) 2 Ce(ortho-oxa)] 3 •C 60 (2) of C 60 with cerium-based rare earth molecular precursors are reported for the first time. The extent of charge transfer in 1 and 2 was evaluated using a series of physical measurements: FT-IR, Raman, solidstate UV-vis-NIR spectroscopy, X-ray absorption near edge structure (XANES) spectroscopy, and magnetic susceptibility measurements. The physical measurements indicate that 1 and 2 comprise the cerium(III) oxidation state with formally neutral C 60 as a co-crystal in both cases. Pressure-dependent periodic density functional theory calculations were performed to study the electronic structure of 1. Inclusion of a Hubbard-U parameter removes Ce f states from the Fermi level, opens up a band gap, and stabilizes FM/AFM magnetic solutions that are isoenergetic because of the large distances between the Ce(III) cations. Furthermore, the electronic structure of this strongly correlated Mott insulator-type system is reminiscent of the well-studied Ce 2 O 3 .

36 MATERIALS SCIENCE↗