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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS1998

Carbon Nanotube Based Molecular Electronics and Motors: A View from Classical and Quantum Dynamics Simulations

The tubular forms of fullerenes popularly known as carbon nanotubes are experimentally produced as single-, multiwall, and rope configurations. The nanotubes and nanoropes have shown to exhibit unusual mechanical and electronic properties. The single wall nanotubes exhibit both semiconducting and metallic behavior. In short undefected lengths they are the known strongest fibers which are unbreakable even when bent in half. Grown in ropes their tensile strength is approximately 100 times greater than steel at only one sixth the weight. Employing large scale classical and quantum molecular dynamics simulations we will explore the use of carbon nanotubes and carbon nanotube junctions in 2-, 3-, and 4-point molecular electronic device components, dynamic strength characterization for compressive, bending and torsional strains, and chemical functionalization for possible use in a nanoscale molecular motor. The above is an unclassified material produced for non-competitive basic research in the nanotechnology area.

Srivastava, Deepak↗
NASA NTRS1999

Analysis of Carbon Nanotube Field-Effect-Transistors (FETs)

This five page presentation is grouped into 11 numbered viewgraphs, most of which contain one or more diagrams. Some of the diagrams are accompanied by captions, including: 2) Nanotube FET by Delft, IBM; 3) Nanotube FET/Standard MOSFET; 5) Saturation with carrier-carrier; 7) Electronic properties of carbon nanotube; 8) Theoretical nanotube FET characteristics; 11) Summary: Delft and IBM nanotube FET analysis.

Yamada, Toshishige↗
DOE OSTI2026

Industrial Adoption of Carbon Nanotubes

Over the past 30 years, carbon nanotubes have emerged as one of the most exciting classes of nanomaterials due to their unique physicochemical properties. While challenges in nanotube synthesis and processing initially hindered their adoption, many of these barriers have since been addressed by research and manufacturing advances, resulting in substantial industrial application of nanotubes across multiple sectors. However, much of this progress is not known in the academic community. This perspective discusses the current landscape and outlook of industrial integration of carbon nanotubes and key factors mediating widespread integration across all major material-related areas of human activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Recent progress in realizing novel one-dimensional polymorphs via nanotube encapsulation

Encapsulation of various materials inside nanotubes has emerged as an effective method in nanotechnology that facilitates the formation of novel one-dimensional (1D) structures and enhances their functionality. Because of the effects of geometrical confinement and electronic interactions with host nanotubes, encapsulated materials often exhibit low-dimensional polymorphic structures that differ from their bulk forms. These polymorphs exhibit unique properties, including altered electrical, optical, and magnetic behaviors, making them promising candidates for applications in electronics, energy storage, spintronics, and quantum devices. This review explores recent advancements in the encapsulation of a wide range of materials such as organic molecules, elemental substances, metal halides, metal chalcogenides, and other complex compounds. In particular, we focus on novel polymorphs formed through the geometrical confinement effect within the nanotubes. The atomic structure, other key properties, and potential applications of these encapsulated materials are discussed, highlighting the impact of nanotube encapsulation on their functionalities.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Ion Transport in Carbon Nanotube Porins with a pH-Switchable Entrance Gate

Molecular transport in nanofluidic channels often differs drastically from conventional bulk transport. Strong confinement in those channels amplifies the roles of surface transport, surface defects, and molecular gates. Here, in this study, we introduce a chemical functionality at the nanotube rim that acts as a pH-triggered molecular gate by forming a movable lid that blocks the pore entrance. We use ion and proton transport measurements to show that these sub-1 nm diameter fluorescent ultrashort carbon nanotube porins (FUNPs) modulate ion transport by switching between the “open” and “closed” conformations of this gate. Specifically, at neutral pH the channel lid is open, allowing unimpeded ion transport through the gate, whereas at acidic pH values the lid forms a “closed” conformation that blocks transport through the nanotube. We also report first-principles MD simulations that confirm this gating mechanism and reveal molecular details of the ion and proton transport processes in these functional nanopores.

Carbon nanotubes↗
NASA NTRS1999

Transmission Through Carbon Nanotubes with Polyhedral Caps

We study electron transport between capped carbon nanotubes and a substrate, and relate this transport to the local density of states in the cap. Our results show that that the transmission probability mimics the behavior of the density of states at all energies except those that correspond to localized states. For a capped carbon nanotube that is not connected to a substrate, the localized states do not couple to the coexisting continuum states. However, close proximity of a substrate causes hybridization between these states. As a result, new transmission paths open from substrate states to nanotube continuum states via the localized states in the cap. We show that the interference between various paths gives rise to transmission antiresonances with the minimum equal to zero at the energy of the localized state. The presence of defects in the tube places close to the cap transforms antiresonances into resonances. Depending on the spatial position of defects, these resonant states are capable of carrying a large current. The results of this paper are of relevance to carbon nanotube based studies on molecular electronics and probe tip applications.

Anantram, M. P.↗
DOE OSTI2025

Nickel Sulfide-Nanowire-Filled Carbon Nanotubes as an Efficient Overall Water Splitting Electrocatalyst

Pursuing stable, efficient, and cost-effective nanostructured bifunctional electrocatalysts is crucial for advancing the electrochemical water splitting process and enabling clean hydrogen energy production. In recent years, considerable efforts have focused on developing highly efficient and durable commercial electrocatalysts for the oxygen evolution reaction (OER) and overall water splitting (OWS). This research introduces an OWS electrocatalyst-nickel sulfide-filled carbon nanotubes grown on a carbon cloth substrate (Ni 3 S 2 @CNTs/CC), synthesized via a one-step in-situ process. The synergistic integration of metal sulfide (Ni 3 S 2 ) and carbon nanotubes provides abundant active sites for catalytic reactions, ensuring a robust composite nanostructure with enhanced durability. Furthermore, the electrocatalytic performance for OER and OWS has been significantly improved by a simple acid treatment to the electrocatalysts, which introduces physical and chemical defects, particularly oxygen functional groups (the acid-treated sample is termed as Ni 3 S 2 @CNTs/CC-AT). As OER electrocatalysts, Ni 3 S 2 @CNTs/CC and Ni 3 S 2 @CNTs/CC-AT present overpotentials of 304 and 200 mV, respectively, for achieving a current density of 10 mA/cm 2 in the OER process. Furthermore, for complete water splitting in 1.0 M KOH electrolyte, Ni 3 S 2 @CNTs/CC and Ni 3 S 2 @CNTs/CC-AT exhibit potentials of 1.63 and 1.44 V, respectively, to achieve a current density of 10 mA/cm 2 when employed as both anode and cathode. Moreover, Ni 3 S 2 @CNTs/CC and Ni 3 S 2 @CNTs/CC-AT demonstrate durable nature for 22 and 20 h durability in the OER and OWS processes, respectively, offering a promising alternative to ruthenium- and iridium-based electrocatalysts for electrochemical hydrogen production through water splitting. In conclusion, the in-situ synthesis method and acid treatment strategy described in this research are promising approaches to fabricating high-performance encapsulated carbon-nanotube-based electrocatalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Rigid Supramolecular Aramid Nanotubes as Catalyst Supports

Solution‐phase heterogeneous catalysts benefit from nanoscale dimensions, which maximize specific surface area and enhance catalytic activity. However, the ease of recovering such nanocatalysts depends on the design of the support materials, which are often particle‐like. Rigid 1D nanomaterials are proposed as supports that can enhance separability while offering high volumetric specific surface area for greater catalyst loading and activity. Here, aramid amphiphiles (AAs) are designed to spontaneously self‐assemble in water into high‐aspect‐ratio supramolecular nanotubes with tunable surface chemistry. These AA nanotubes exhibit high persistence lengths (P = 750 ± 340 µm) and mechanical stiffnesses (3 N/m). Incorporating surface thiol groups enables immobilization of catalytic gold nanoparticles. The resulting AA nanotube‐gold nanoparticle complexes exhibit high catalytic activity, efficient recoverability via simple microfiltration, and sustained reusability over ten reaction cycles. This study demonstrates the utility of molecular self‐assembled 1D nanomaterials as versatile scaffolds for the reuse and recovery of nanoscale catalysts.

1D nanomaterials↗
DOE OSTI2025

Single-Walled Zeolitic Nanotube–Poly(oxazoline) Nanocomposites as Heterogeneous Catalysts for Acid–Base Cascade Reactions

Zeolites with a unique, 1-dimensional form factor were recently discovered − zeolite nanotubes (ZNTs). Here we describe the synthesis and characterization of NaH-ZNTpoly( oxazoline) composites targeting liquid-phase acid−base cascade catalysis. NaH-ZNT, a one-dimensional zeolite analogue with mesoporosity (3−4 nm) associated with nanotubes and inherent Brønsted acid sites associated with the microporous zeolite domains, is functionalized with poly(oxazoline)-based triblock copolymers with varying molecular weights (3−17 kDa). The composites are characterized using N2 sorption, STEM, FTIR, and elemental analysis, confirming successful grafting and preservation of the zeolite nanotube structure. The composites’ catalytic performance is evaluated through separate acid and base reactions, followed by a combined cascade of a deacetalization−Knoevenagel condensation for the synthesis of chalcone compounds. High initial reaction rates are demonstrated, but modest overall cascade product formation rates are observed, attributed to interactions between Brønsted acid sites and base amine groups that occur in the polymer-grafted systems. Physical mixtures of NaH-ZNT-SH and poly(oxazoline)s, lacking covalent linkages between ZNT and the polymer, support this supposition. This work demonstrates the potential of NaH-ZNT-poly(oxazoline) composites for liquid-phase cascade catalysis for synthesizing compounds of potential medicinal interest, highlighting the benefits of the grafting-to approach as well as the need for further optimization of the catalytic performance.

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

Driving Force Dependent Photoinduced Charge Transfer Dynamics in Polymer-Wrapped Semiconducting Single-Walled Carbon Nanotubes

Here, we investigate the thermodynamic driving-force dependences of photoinduced charge separation (CS) and subsequent charge transfer dynamics in single-walled carbon nanotube (SWNT)–perylenediimide (PDI) donor–acceptor (D–A) superstructures. Pump–probe spectroscopy reveals that [SWNT (•+)n ]-(PDI –• ) n CS states form on an ∼100 fs time scale following photoexcitation; these dynamics are invariant across an ∼400 mV driving force range, indicating that SWNT hole polaron formation time scales are determined by nanotube lattice and solvent relaxation. These CS states feature SWNT hole polarons adjacent to (geminate) and nearby (nongeminate) PDI radical anions. Analysis of the free energy dependence for charge recombination (CR) of [SWNT •+ ] geminate -(PDI –• ) CS states highlights an ∼2 meV value for D–A electronic coupling (HAB) and ∼0.93 eV for the total reorganization energy (λ T ). A corresponding driving force dependence of the CR dynamics for [SWNT •+ ] nongeminate -(PDI –• ) CS states indicates a diminished H AB value (∼0.6 meV) and a larger λ T (∼1.1 eV), consistent with larger transfer distances. SWNT excitons that persist following photoinduced CS drive photooxidation of PDI –• components of [SWNT (•+)n ]-(PDI –• ) n CS states ( 1 SWNT* + PDI •– → PDI + SWNT •– ); this reaction manifests a significantly reduced λ T value (∼0.67 eV) as the initially prepared SWNT reduced state bears the character of a conduction band injected electron ([SWNT •– ] CB ). This reaction thus gives rise to relaxed, nongeminate SWNT electron and hole polarons on the same nanotube; these polarons react on a 10 2 ps time scale independent of the electronic structure of these SWNT-PDI superstructures.

anions↗
DOE OSTI2025

Molecular aspect ratio effect on axial thermal transport in solution-spun carbon nanotube fibers

Neat, densely packed, and highly aligned carbon nanotube fibers (CNTFs) have appealing room-temperature axial thermal conductivity (⁠k⁠) and thermal diffusivity (⁠α⁠) for applications in lightweight heat spreading, flexible thermal connections, and thermoelectric active cooling. Although CNTFs are regularly produced from different input carbon nanotubes (CNTs), prior work has not quantified how the CNT molecular aspect ratio r (i.e., molecular length-to-diameter ratio) influences k and in well-aligned, packed CNTFs. Here, we perform self-heated steady-state and three-omega thermal measurements at room temperature on CNTF suspended in vacuum. Our results show that k increases from 150 to 380 W / mK for viscosity-averaged molecular aspect ratios increasing from r = 960 to 5600 and nanotube diameters of ~2 nm, which we attribute to the effects of thermal resistances between CNT bundles. CNTFs made with varying volume fraction Φ of constituent high-r and low-r CNT have properties that fall within or below the typical macroscopic rule-of-mixtures bounds. The thermal diffusivity α scales with k, leading to a sample-averaged volumetric heat capacity of 1.5 ± 0.3 MJ / m 3 K⁠. This work's findings that fibers made from longer CNT have larger k and α at room temperature motivate further investigation into thermal transport in solution-spun CNTF.

42 ENGINEERING↗
DOE OSTI2024

Field-Emission Properties of Vertically Aligned Carbon Nanotube Cathodes of Varying Geometries

This work characterizes the bulk emission properties of carbon nanotube (CNT) forest cathodes fabricated with various geometries. Geometries explored include dense nanotube forests of varying height grown on 5×5 mm silicon (Si) substrates and discrete, patterned CNT pillars fabricated using UV photolithography. Dense forests heights ranged from 526 μ m to 1.41 mm, with packing fraction for dense forest calculated to be 4e10 nanotubes/cm2 based on an average nanotube separation distance of 100 nm for fixed growth dense forests. Patterned sample micro pillar heights ranged from 47 to 393 μ m with pillar widths on tested samples ranging from 250 to 270 μ m . Properties explored include emission current, turn-on field, and emission current performance over time. A parallel plate electron beam diode with a 100- μ m A-K gap and an automated test apparatus were developed to provide a configurable experiment that provides accurate and repeatable measurements for dc, dc sweep, and timed performance testing. Operating voltages for the voltage sweeps spanned from 0 to −350 V. Furthermore, testing has shown evidence of a hysteresis effect on the emission current tied to the applied field history as well as shifting of the turn-on field magnitude throughout the testing period, suggesting a conditioning effect during use. Three separate emission regions in the I–V curves during sweep testing have also been observed. In the geometric study, dense forests and patterned samples were sweep tested up to a peak applied voltage of −250 V, with the taller samples generally performing better. Currents produced in the geometric study from the dense forest emitters ranged from 36.8 to 572.34 μ A , with current densities ranging from 15 to 2.29 mA/cm2. Currents produced from the patterned micropillar emitters ranged from 39.4 to 317.51 μ A , with current densities ranging from 67 to 3 mA/cm2. DC time testing s...

36 MATERIALS SCIENCE↗
NASA NTRS2026

Micromechanical Design of Carbon Nanotube Ribbon Reinforced Polymer Composite Materials

Lightweight materials are an important component of the design of aerospace structures. Carbon nanotube materials have been considered for this purpose due to the strength and stiffness of individual nanotubes, and the commercial availability of bulk formats such as fibers. These fibers can have a ribbon cross section which results in a different design space for their composites relative to traditional reinforcements which have a round cross section. This work applies brick-and-mortar micromechanical models and classical lamination theory with an inverse approach to investigate the design space of these composites. Using this approach, the influences of fiber geometry and axial and transverse mechanical properties are mapped. Finally, a sensitivity study is performed and the relative impacts of ±10% variations in the constituent material and geometric properties are ranked. Lamina axial moduli were found to range from a maximum of 3x to 1x minimum relative to a target quasi-isotropic laminate modulus depending on the anisotropy and shear modulus of the lamina. The fiber targets depended strongly on the fiber volume fraction in the lamina and the fiber axial modulus target was found to range from 4.8x to 3.2x the quasi-isotropic laminate target. The sensitivity analysis found that the largest driver of performance was the volume fraction, followed by the fiber axial modulus. While bio-based brick-and-mortar composites, such as nacre, can benefit from reinforcement aspect ratios above 10, for carbon nanotube ribbon (or carbon fiber)/polymer composites the sensitivity study indicated that the optimal cross-sectional aspect ratio was relatively smaller, potentially less than three.

Micromechanics↗
NASA NTRS1999

Nano-Plasticity of Single-Wall Carbon Nanotubes Under Uniaxial Compression

Nano-plasticity of thin single-wall carbon nanotubes under uniaxial compression is investigated through generalized tight-binding molecular dynamics (GTBMD) and ab-initio electronic structure methods. A novel mechanism of nano-plasticity of carbon nanotubes under uniaxial compression is observed in which bonding geometry collapses from a graphitic (sp(sup 2)) to a localized diamond like (sp(sup 3)) reconstruction. The computed critical stress (approximately equals 153 G Pa) and the shape of the resulting plastic deformation is in good agreement with recent experimental observation of collapse and fracture of compressed carbon nanotubes in polymer composites.

Srivastava, Deepak↗
NASA NTRS1999

In situ Diagnostics During Carbon Nanotube Production by Laser Ablation

The preliminary results of spectral analysis of the reaction zone during the carbon nanotube production by laser ablation method indicate synergetic dependence on dual laser setup. The emission spectra recorded from different regions of the laser ablated plume at different delay times from the laser pulses are used to map the temperatures of C2 and C3. These are compared with Laser Induced Fluorescence (LIF) spectra also obtained during production to model the growth mechanism of carbon nanotubes. Experiments conducted to correlate the spectral features with nanotube yields as a function of different production parameters will be discussed.

Arepalli, Sivaram↗
NASA NTRS2000

Nanotube Mechanics

A viewgraph presentation outlines the mechanics of nanotubes. Shear strength and nanotribology are described. The radial deformability and collapse of carbon nanotubes are discussed. Structural information is given for the nanotube, and the mechanical properties in the radial direction are described.

Rodney S. Ruoff↗
NASA NTRS1997

Molecular Dynamics Simulations of Laser Powered Carbon Nanotube Gears

Dynamics of laser powered carbon nanotube gears is investigated by molecular dynamics simulations with Brenner's hydrocarbon potential. We find that when the frequency of the laser electric field is much less than the intrinsic frequency of the carbon nanotube, the tube exhibits an oscillatory pendulam behavior. However, a unidirectional rotation of the gear with oscillating frequency is observed under conditions of resonance between the laser field and intrinsic gear frequencies. The operating conditions for stable rotations of the nanotube gears, powered by laser electric fields are explored, in these simulations.

Srivastava, Deepak↗
NASA NTRS1998

Nanoscale Etching and Indentation of Silicon(001) Surface with Carbon Nanotube Tips

The possibility of nanoscale etching and indentation of Si(001)(2x1) surface by (8,0) and (10,10) carbon nanotube tips is demonstrated, for the first time, by classical molecular dynamics simulations employing Tersoff's many-body potential for a mixed C/Si/Ge system. In the nanotube tip barely touching the surface scenario atomistic etching is observed, where as in the nanoindentation scenario nanotube tip penetrates the surface without much hindrance. The results are explained in terms of the relative strength of C-C, C-Si, and Si-Si bonds.

Dzegilenko, Fendor N.↗