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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Comparative Analysis via CFD Simulation on the Impact of Graphite Anode Morphologies on the Discharge of a Lithium-Ion Battery

The morphology of electrode materials plays a crucial role in determining the performance of lithium-ion batteries. Traditional computational models often simplify graphite flakes as uniformly sized spheres, which limits their predictive accuracy. In this study, we present a computational workflow that overcomes these limitations by incorporating a more realistic representation of graphite morphologies. This workflow is designed to be flexible and reproducible, enabling efficient evaluation of electrochemical performance across diverse material structures. By exploring different graphite morphologies, our approach accelerates the optimization of material preparation techniques and processing conditions. Our findings reveal that incorporating greater morphological complexity leads to significant deviations from classical model predictions. Instead, our refined model offers a more accurate representation of battery discharge behavior, closely aligning with experimental data. This improvement underscores the importance of detailed morphological descriptions in advancing battery design and performance assessments. To promote accessibility and reproducibility, we provide the developed code for seamless integration with the COMSOL API, allowing researchers to implement and adapt it easily. This computational framework serves as a valuable tool for investigating the impact of graphite morphology on battery performance, bridging the gap between theoretical modeling and experimental validation to enhance lithium-ion battery technology.

25 ENERGY STORAGE↗
DOE OSTI2015

The Role of Cesium Cation in Controlling Interphasial Chemistry on Graphite Anode in Propylene Carbonate-Rich Electrolytes

Propylene carbonate (PC) is seldom used in lithium-ion batteries (LIBs) due to its sustained co-intercalation into graphene structure and the eventual graphite exfoliation, despite potential advantages it brings, such as wider liquid range and lower cost. Here we discover that cesium cation (Cs+), originally used to suppress dendrite growth of Li metal anode, directs the formation of solid electrolyte interphase (SEI) on graphitic anode in PC-rich electrolytes through preferential solvation. Effective suppression of PC-decomposition and graphite-exfoliation was achieved when the ratio of ethylene carbonate (EC)/PC in electrolytes was so adjusted that the reductive decomposition of Cs+-(EC)m (1≤m≤2) complex precedes that of Li+-(PC)n (3≤n≤5). The interphase directed by Cs+ is stable, ultrathin and compact, leading to significant improvements in LIB performances. In a broader context, the accurate tailoring of SEI chemical composition by introducing a new solvation center represents a fundamental breakthrough in manipulating interfacial reactions processes that once were elusive.

cesium cation↗
DOE OSTI2012

Architecture and Design of Molecule Logic Gates and Atom Circuits: Modeling and Simulation of Electron Transport at the Nanoscale: Illustrations in Low-Dimensional Carbon Nanostructures, Chapter 9.

This chapter showcases selected illustrations of various manifestations of nanoscale and molecular electronic effects as investigated by quantum mechanical methods. The examples include results demonstrating (1) how graphitic nanoribbons can be assembled into multiterminal networks and the influence on electron transport; (2) how the position of a single embedded molecule can be modified to change the overall conduction state of a nanowire; (3) how carbon nanotubes can be assembled into complex covalent arrays and how these can be obtained experimentally; (4) how quantum interference can be understood as emerging from the presence of multiple levels of confinements in carbon nanorings; (5) how new functionality emerges at the nanoscale due to the interplay of magnetic, electronic, and structural properties of individual graphitic nanoribbons assembled into wiggle-like structures; and (6) how quantum chemical modeling can lead to the design of electrodes with enhanced interfaces for molecular coupling.

Electronic Molecular State↗
DOE OSTI2012

Hierarchical Electrode Architectures for Electrical Energy Storage & Conversion

The integration and stability of electrocatalytic nanostructures, which represent one level of porosity in a hierarchical structural scheme when combined with a three-dimensional support scaffold, has been studied using a combination of synthetic processes, characterization techniques, and computational methods. Dendritic platinum nanostructures have been covalently linked to common electrode surfaces using a newly developed chemical route; a chemical route equally applicable to a range of metals, oxides, and semiconductive materials. Characterization of the resulting bound nanostructure system confirms successful binding, while electrochemistry and microscopy demonstrate the viability of these electroactive particles. Scanning tunneling microscopy has been used to image and validate the short-term stability of several electrode-bound platinum dendritic sheet structures toward Oswald ripening. Kinetic Monte Carlo methods have been applied to develop an understanding of the stability of the basic nano-scale porous platinum sheets as they transform from an initial dendrite to hole containing sheets. Alternate synthetic strategies were pursued to grow dendritic platinum structures directly onto subunits (graphitic particles) of the electrode scaffold. A two-step photocatalytic seeding process proved successful at generating desirable nano-scale porous structures. Growth in-place is an alternate strategy to the covalent linking of the electrocatalytic nanostructures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2013

Modeling and simulation of electron transport at the nanoscale: illustrations in low-dimensional carbon nanostructures

This chapter showcases a few selected illustrations of various manifestations of nanoscale and molecular electronic effects as investigated by quantum mechanical methods. The examples include results demonstrating (1) how graphitic nanoribbons can be assembled into multi-terminal networks and the influence on electron transport; (2) how the position of a single embedded molecule can be modified to change the overall conduction state of a nanowire; (3) how quantum chemical modeling can lead to the design of electrodes with enhanced interface for molecular coupling; (4) how carbon nanotubes can be assembled into complex covalent arrays and how these can be obtained experimentally; (5) how quantum interference can be understood as emerging from the presence of multiple level of confinements in carbon nanorings; and (6) how new functionality can emerge at the nanoscale due the the interplay of magnetic, electronic, and structural properties of individual graphitic nanoribbons assembled into wiggly-like structures.

Meunier, V.↗
DOE OSTI2014

Ice and water droplets on graphite: A comparison of quantum and classical simulations

Ice and water droplets on graphite have been studied by quantum path integral and classical molecular dynamics simulations. The point-charge q-TIP4P/F potential was used to model the interaction between flexible water molecules, while the water-graphite interaction was described by a Lennard-Jones potential previously used to reproduce the macroscopic contact angle of water droplets on graphite. Several energetic and structural properties of water droplets with sizes between 10{sup 2} and 10{sup 3} molecules were analyzed in a temperature interval of 50–350 K. The vibrational density of states of crystalline and amorphous ice drops was correlated to the one of ice Ih to assess the influence of the droplet interface and molecular disorder on the vibrational properties. The average distance of covalent OH bonds is found 0.01 Å larger in the quantum limit than in the classical one. The OO distances are elongated by 0.03 Å in the quantum simulations at 50 K. Bond distance fluctuations are large as a consequence of the zero-point vibrations. The analysis of the H-bond network shows that the liquid droplet is more structured in the classical limit than in the quantum case. The average kinetic and potential energy of the ice and water droplets on graphite has been compared with the values of ice Ih and liquid water as a function of temperature. The droplet kinetic energy shows a temperature dependence similar to the one of liquid water, without apparent discontinuity at temperatures where the droplet is solid. However, the droplet potential energy becomes significantly larger than the one of ice or water at the same temperature. In the quantum limit, the ice droplet is more expanded than in a classical description. Liquid droplets display identical density profiles and liquid-vapor interfaces in the quantum and classical limits. The value of the contact angle is not influenced by quantum effects. Contact angles of droplets decrease as the size of the water droplet increases which implies a positive sign of the line tension of the droplet.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Pulsed laser heating of diesel engine and turbojet combustor soot: Changes in nanostructure and implications

Here, carbonaceous particulate produced by a diesel engine and turbojet engine combustor are analyzed by transmission electron microscopy (TEM) for differences in nanostructure before and after pulsed laser annealing. Soot is examined between low/high diesel engine torque and low/high turbojet engine thrust. Small differences in nascent nanostructure are magnified by the action of high-temperature annealing induced by pulsed laser heating. Lamellae length distributions show occurrence of graphitization while tortuosity analyses reveal lamellae straightening. Differences in internal particle structure (hollow shells versus internal graphitic ribbons) are interpreted as due to higher internal sp3 and O-atom content under the higher power conditions with hypothesized greater turbulence and resulting partial premixing. TEM in concert with fringe analyses reveal that a similar degree of annealing occurs in the primary particles in soot from both diesel engine and turbojet engine combustors—despite the aggregate and primary size differences between these sources. Implications of these results for source identification of the combustion particulate and for laser-induced incandescence (LII) measurements of concentration are discussed with inter-instrument comparison of soot mass from both diesel and turbojet soot sources.

42 ENGINEERING↗
NASA NTRS1985

Simulation studies for surfaces and materials strength

From intermolecular force studies, it is now known that the overall non-additive contribution to the lattice enegy is positive so that analysis based on only pairwise additivity suggests a shallower intermolecular potential than the true value. Two body contributions alone are also known to be categorically unable to even qualitatively describe some configurations of molecular clusters in the gas phase or the general relaxation and reconstruction of fcc crystal surfaces. In addition, the many-body contribution was shown to play a key role in the stability of certain crystal structures. In these recent analyses, a relatively simple potential energy function (PEF), comprising only a two-body Mie-type potential plus a three-body Axilrod-Teller-type potential, was found to be extremely effective. This same parametric PEF is applied to describe the bulk stability and surface energy for the diamond cubic structure. To test the stability condition, the FCC, BCC, diamond cubic, graphite and beta-tin structures were considered.

Halicioglu, T.↗
DOE OSTI2011

Honeycomb-like graphitic ordered macroporous carbon prepared by pyrolysis of ammonium bicarbonate

Graphical abstract: Honeycomb-like graphitic macroporous carbon (HGMC) with big pores centered at 1-3 {mu}m, has been prepared by controlling the reaction temperature and amount of NH{sub 4}HCO{sub 3} at 550 {sup o}C in a sealed reaction system. Possible formation processes of HGMC are discussed on the experimental results. It is believed that the in situ formed MgO microparticles play a template role during the preparation of HGMC. Highlights: {yields} Honeycomb-like graphitic carbon was synthesized at 550 {sup o}C. {yields} The honeycomb-like graphitic carbon is macroposous structures. {yields} The formed MgO microparticles play a template role during the HGMC formation. {yields} The method can be expended to synthesize other porous or hollow carbon material. -- Abstract: Honeycomb-like graphitic macroporous carbon (HGMC) was synthesized by means of pyrolysis of NH{sub 4}HCO{sub 3} using Mg powder as reductant in an autoclave at 550 {sup o}C. The characterization of structure and morphology was carried out by X-ray diffraction (XRD), Raman spectrum, field-emission scanning electron microscopy (FESEM), and (High-resolution) transmission electron microscope [(HR)TEM]. The results of nitrogen adsorption-desorption indicate that the products are macropore materials with the pore size of 1-3 {mu}m, and the Brunauer-Emett-Teller (BET) surface area was 14 m{sup 2}/g. As a typical morphology, the possible growth process of HGMC was also investigated and discussed. The experimental results show that the in situ formed MgO microparticles play a template role during the HGMC formation.

36 MATERIALS SCIENCE↗
NASA NTRS1997

Experimental Investigation of a Graphite-Composite Intertank Section for a Reusable Launch Vehicle

The use of graphite-composites as primary structure is essential for the development of a cost effective single-stage-to-orbit reusable launch vehicle (RLV). A full-scale segment of a graphite-composite intertank was designed and fabricated by an industry team and tested at NASA Langley Research Center as a part of the RLV technology development program. The intertank test component was approximately 3.0 m long by 6.7 m wide and included slightly less than a 90deg section of a cylindrical intertank. The test article was fabricated using graphite-bismaelimide composite material and consisted of a hat-stiffened skin with five ring frames. The stiffeners were secondarily bonded to the panel skin and the ring frames were mechanically attached. The test article was loaded to failure with a uniform compression load applied by 21 individually controlled hydraulic actuators. Resistance strain gages, linear variable differential transformers and video cameras were used to measure and record the test results. A linear f d t e element analysis of the test article and test fixture was performed. The test results verified the structural integrity cf the intertank test article up to the design limit load. However, the test article failed in general skin buckling between the ring frames at a load 1.08 times design limit load. This load was considerably lower than the expected failure load. The cause of premature failure is being investigated. Good correlation of the test and analysis results was obtained for loads up to the design limit load.

Sawyer, James Wayne↗
DOE OSTI2011

Nuclear Graphite - Fracture Behavior and Modeling

Evidence for the graphite fracture mechanism is reviewed and discussed. The roles of certain microstructural features in the graphite fracture process are reported. The Burchell fracture model is described and its derivation reported. The successful application of the fracture model to uniaxial tensile data from several graphites with widely ranging structure and texture is reported. The extension of the model to multiaxial loading scenarios using two criteria is discussed. Initially, multiaxial strength data for H-451 graphite were modeled using the fracture model and the Principle of Independent Action. The predicted 4th stress quadrant failure envelope was satisfactory but the 1st quadrant predictions were not conservative and thus were unsatisfactory. Multiaxial strength data from the 1st and 4th stress quadrant for NBG-18 graphite are reported. To improve the conservatism of the predicted 1st quadrant failure envelope for NBG-18 the Shetty criterion has been applied to obtain the equivalent critical stress intensity factor, KIc (Equi), for each applied biaxial stress ratio. The equivalent KIc value is used in the Burchell fracture model to predict the failure envelope. The predicted 1st stress quadrant failure envelope is conservative and thus more satisfactory than achieved previously using the fracture model combined with the Principle of Independent Action.

36 MATERIALS SCIENCE↗
NASA NTRS1995

Composite Cocured Modular Eggcrate-Core Sandwich Structure

Lightweight composite-material (e.g., graphite fiber/epoxy matrix) cocured sandwich panels with eggcratelike cores developed for use as principal components of optical benches and other structures that support precise optical instruments. Structures offer greater thermal and mechanical stability. Advantages include easier fabrication and better mechanical properties.

Magurany, Charles J.↗
DOE OSTI2016

Study on aggregation and electric properties in the micro-region of functionalized dithieno[2, 3-b: 3′, 2′-d]thiophene (DTT) oligomers

Three kinds of 2,5,-diphenyl-dithienol[2, 3-b: 3′, 2′-d]thiophene (DP-DTT), 2,5,-distyryl-dithienol[2, 3-b: 3′, 2′-d]thiophene (DEP-DTT) and 2,5,-thienyl-dithienol[2, 3-b: 3′, 2′-d]thiophene (DET-DTT) micro-region structure and electronic properties were studied. Thin films of these functionalized DTT oligomers were prepared in a one-step drop-casting deposition onto highly oriented pyrolytic graphite substrates. The surface structure of these films was characterized by atomic force microscopy (AFM). Conducting probe atomic force microscope (C-AFM) and Kelvin probe force microscope (KFM) were both used to characterize the electronic transport behavior and surface potential distribution. The substituents of DTT oligomers can greatly affect their aggregation and the hopping conductance mechanism was used to explain the Au-DTTs-HOPG junctions. KFM investigation revealed that these oligomers with different substituents have different highest occupied molecular orbital energy levels. The corresponding theoretical analysis reveals similar result to KFM characterization. The I-V results indicated that the aggregates of molecules were the dominating factor to their micro-region electrical transport.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1991

Open-Section Composite Structural Elements

Report describes investigation of manufacture and mechanical properties of graphite-fiber/aluminum-matrix open-section structural elements; e.g., channels and angle bars. Conducted with view toward using such elements to build lightweight, thermally stable truss structures in outer space. Other applications transport to, and assembly at, remote or otherwise uninviting locations. Advantages include shapes permitting high packing density during shipment, convenient paths for routing tubes, hoses, and cables; accessibility of both inner and outer surfaces for repair; and ease of attachment of additional hardware. Easier and require less equipment to fabricate, and more amenable to automated fabrication and assembly at remote site. Disadvantages, not as resistant to some kinds of deformation under load.

Loftin, T. A.↗
NASA NTRS1990

Development of thermoplastic components for structural validation

Recent activity directed toward advancing the development and validation of graphite reinforced thermoplastic primary and secondary structures is described. The efforts discussed include the design, manufacture and test of a highly-loaded multi-spar wing-box component, and the development of a flight-worthy article that is form, fit and functionally replaceable with the nose landing gear door of the V-22 Osprey.

Avery, John G.↗
DOE OSTI2016

Upgrade of Langmuir probe diagnostic in ITER-like tungsten mono-block divertor on experimental advanced superconducting tokamak

In order to withstand rapid increase in particle and power impact onto the divertor and demonstrate the feasibility of the ITER design under long pulse operation, the upper divertor of the EAST tokamak has been upgraded to actively water-cooled, ITER-like tungsten mono-block structure since the 2014 campaign, which is the first attempt for ITER on the tokamak devices. Therefore, a new divertor Langmuir probe diagnostic system (DivLP) was designed and successfully upgraded on the tungsten divertor to obtain the plasma parameters in the divertor region such as electron temperature, electron density, particle and heat fluxes. More specifically, two identical triple probe arrays have been installed at two ports of different toroidal positions (112.5-deg separated toroidally), which can provide fundamental data to study the toroidal asymmetry of divertor power deposition and related 3-dimension (3D) physics, as induced by resonant magnetic perturbations, lower hybrid wave, and so on. The shape of graphite tip and fixed structure of the probe are designed according to the structure of the upper tungsten divertor. The ceramic support, small graphite tip, and proper connector installed make it possible to be successfully installed in the very narrow interval between the cassette body and tungsten mono-block, i.e., 13.5 mm. It was demonstrated during the 2014 and 2015 commissioning campaigns that the newly upgraded divertor Langmuir probe diagnostic system is successful. Representative experimental data are given and discussed for the DivLP measurements, then proving its availability and reliability.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

An analytical bond-order potential for carbon

Carbon is the most widely studied material today because it exhibits special properties not seen in any other materials when in nano dimensions such as nanotube and graphene. Reduction of material defects created during synthesis has become critical to realize the full potential of carbon structures. Molecular dynamics (MD) simulations, in principle, allow defect formation mechanisms to be studied with high fidelity, and can, therefore, help guide experiments for defect reduction. Such MD simulations must satisfy a set of stringent requirements. First, they must employ an interatomic potential formalism that is transferable to a variety of carbon structures. Second, the potential needs to be appropriately parameterized to capture the property trends of important carbon structures, in particular, diamond, graphite, graphene, and nanotubes. The potential must predict the crystalline growth of the correct phases during direct MD simulations of synthesis to achieve a predictive simulation of defect formation. An unlimited number of structures not included in the potential parameterization are encountered, thus the literature carbon potentials are often not sufficient for growth simulations. We have developed an analytical bond order potential for carbon, and have made it available through the public MD simulation package LAMMPS. We also demonstrate that our potential reasonably captures the property trends of important carbon phases. As a result, stringent MD simulations convincingly show that our potential accounts not only for the crystalline growth of graphene, graphite, and carbon nanotubes but also for the transformation of graphite to diamond at high pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2015

The phase diagram and hardness of carbon nitrides

Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these characteristics and have even been expected to be harder than diamond, are excellent candidates. Here we report three new superhard and thermodynamically stable carbon nitride phases. Based on a systematic evolutionary structure searches, we report a complete phase diagram of the C-N system at 0–300 GPa and analyze the hardest metastable structures. Surprisingly, we find that at zero pressure, the earlier proposed graphitic-C 3 N 4 structure (P6-bar m2) is dynamically unstable, and we find the lowest-energy structure based on s-triazine unit and s-heptazine unit.

36 MATERIALS SCIENCE↗