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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

2,4,6-Triphenylpyridinium-Substituted Neutral Nickel Catalysts: Ethylene Polymerization, Influence of Activator, Catalyst Decomposition, and End-Group Analysis

The reactivity of 2,4,6-triphenylpyridinium-substituted nickel(II)-salicyliminato catalysts in ethylene polymerization has been explored. Here, the known complex 6a equipped with a 2,6-diisopropylphenyl group affords polyethylene with M n = 10-12 kDa at 19 ⁰C, while 8a possessing the bulkier 2,6-diphenylphenyl moiety gives polymer with M n = 270-310 kDa. The stability of catalyst 6a depends on the borane activator. If B(C 6 F 5 ) 3 is employed, enhanced stability is observed compared with using 3H 2 O·B(C 6 F 5 ) 3 activator. Catalyst 6a decomposes forming a hydroxyl-bridged dimer 14 which may be reac-tivated, albeit inefficiently, by excess borane activator. Polymer formed by 6a contains ca. 3-6% of 2-trifluoromethylphenyl, pentafluorophenyl, and 3,5-bis(trifluoromethyl)phenyl end groups combined. The pentafluoro-phenyl end group originates from reaction of 6a with borane activator, and from reactivation of hydroxyl-bridged dimer 14. 3,5-Bis(trifluoromethyl)phenyl end groups are likely formed in a reaction sequence initiated by protonation of one aryl group in NaBArF which creates B[C 6 H 3 (CF 3 ) 2 ] 3 . The triarylborane can then react with 6a or 14 transferring the 3,5-bis(trifluoromethyl)phenyl group to nickel.

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

Multi-instanton calculus in $c$ = 1 string theory

We formulate a strategy for computing the complete set of non-perturbative corrections to closed string scattering in c = 1 string theory from the worldsheet per spective. This requires taking into account the effect of multiple ZZ-instantons, including higher instantons constructed from ZZ boundary conditions of type (m, 1), with a careful treatment of the measure and contour in the integration over the instanton moduli space. The only a priori ambiguity in our prescription is a normalization constant $\mathcal{N}_m$ that ap pears in the integration measure for the (m, 1)-type ZZ instanton, at each positive integer m. We investigate leading corrections to the closed string reflection amplitude at the n instanton level, i.e. of order e -n/g s , and find striking agreement with our recent proposal on the non-perturbative completion of the dual matrix quantum mechanics, which in turn fixes $\mathcal{N}_m$ for all m.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2006

Supine Treadmill Exercise in Lower Body Negative Pressure Combined with Resistive Exercise Counteracts Bone Loss, Reduced Aerobic Upright Exercise Capacity and Reduced Muscle Strength

Long-term exposure to weightlessness leads to cardiovascular and musculoskeletal deconditioning. In this report, the effectiveness of combined supine treadmill exercise in a lower body negative pressure chamber (LBNPex) and flywheel resistive exercise (Rex) countermeasures was determined to prevent bone loss, reduced aerobic upright exercise capacity and reduced muscle strength. We hypothesized that exercise subjects would show less decrease in bone mineral density (BMD), peak oxygen consumption (VO2pk) and knee extensor strength (KES) than control subjects. Sixteen healthy female subjects participated in a 60-d 6(sup 0) head-down tilt bed rest (BR) study after providing written informed consent. Subjects were assigned to one of two groups: a non-exercising control group CON or an exercise group EX performing LBNPex 2-4 d/wk and Rex every 3rd-d. VO2pk was measured with a maximal, graded, upright treadmill test performed pre-BR and on 3-d after BR. BMD was assessed before and 3-d after BR. Isokinetic KES was measured before and 5-d after BR. Two-way repeated measures ANOVA were performed. Statistical significance was set at p less than 0.05. CON experienced a significant decrease in BMD in the trochanter (PRE: 0.670 plus or minus 0.045; POST: 0.646 plus or minus 0.352 g (raised dot) per square centimeter) and in the whole hip (PRE=0.894 plus or minus 0.059; POST: 0.858 plus or minus 0.057 g (raised dot) per square centimeter). BMD also decreased significantly in EX in the trochanter (PRE: 0.753 plus or minus 0.0617; POST: 0.741 plus or minus 0.061 g (raised dot) per square centimeter) and whole hip (PRE: 0.954 plus or minus 0.067; POST: 0.935 plus or minus 0.069 g (raised dot) per square centimeter). BMD losses were significantly less in EX than in CON subjects. VO2pk was significantly decreased in the CON after BR (PRE: 38.0 plus or minus 4.8; POST: 29.9 plus or minus 4.2 ml (raised dot) per kilogram per minute), but not in the EX (PRE: 39.0 plus or minus 2.0; POST: 37.8 plus or minus 1.9 ml (raised dot) per kilogram per minute). KES was significantly reduced by 30% in Con (PRE: 113 plus or minus 12; POST: 78 plus or minus 8 N-m), but was not different in EX (PRE: 126 plus or minus 25; POST: 115 plus or minus 25 N-m). The combination LBNPex and Rex during 60-d BR protects against cardiovascular and musculoskeletal deconditioning and may be efficacious countermeasure for prolonged space flight.

Meuche, Sabine↗
NASA NTRS2006

WISE 2005: LBNP Exercise and Flywheel Resistive Exercise as an Effective Countermeasure Combination

Long-term exposure to microgravity can cause a severe musculoskeletal loss and cardiovascular deconditioning in astronauts. In this report, the effectiveness of combined supine treadmill exercise in a lower body negative pressure chamber (LBNPex) and flywheel resistive exercise (Rex) countermeasures was determined to prevent bone loss, reduced aerobic upright exercise capacity and reduced muscle strength. We hypothesized that exercise subjects (EX) would show less decrease in bone mineral density (BMD), peak oxygen consumption (VO2pk) and knee extensor strength (KES) than control subjects (CON). Sixteen healthy female subjects (34 plus or minus 4yrs, 164 plus or minus 6.5cm, 58 plus or minus 5kg; mean plus or minus SD) participated in a 60-d 6 degree head-down tilt bed rest (BR) study after providing written informed consent. Subjects were assigned to one of two groups: a non- exercising CON group or an EX group performing LBNPex 2-4 d/wk and Rex every 3rd-d. VO2pk was measured with a maximal, graded, upright treadmill test performed pre-BR and on 3-d after BR. BMD was assessed pre-BR and 3-d after BR by dual energy x-ray absorptiometry total body DEXA scan (DEXA; HOLOGIC QDR 4500 Elite ). A Cybex dynamometer was employed to measure the isokinetic KES before and 5-d after BR. Two-way repeated measures ANOVA were performed with time as the repeated factor. Statistical significance was set at p less than 0.05. CON experienced a significant decrease in BMD in the trochanter (PRE: 0.670 0.045; POST: 0.646 0.352 g(raised dot) per square centimeter) and in the whole hip (PRE: 0.894 0.059; POST: 0.858 0.057 g(raised dot) per square centimeter). BMD also decreased significantly in EX in the trochanter (PRE: 0.753 plus or minus 0.0617; POST: 0.741 plus or minus 0.061 g(raised dot) per square centimeter) and whole hip (PRE: 0.954 plus or minus 0.067; POST: 0.935 plus or minus 0.069 g(raised dot) per square centimeter). BMD losses were significantly less in EX than in CON subjects. VO2pk was significantly decreased in the CON after BR (PRE: 38.0 plus or minus 4.8; POST: 29.9 plus or minus 4.2 ml(raised dot) per kilogram per minute), but not in the EX (PRE: 39.0 plus or minus 2.0; POST: 37.8 plus or minus 1.9 ml(raised dot) per kilogram per minute). KES was significantly reduced by 30% in CON (PRE: 113 plus or minus 12; POST: 78 plus or minus 8 N-m), but was not different in EX (PRE: 126 plus or minus 25; POST: 115 plus or minus 25 N-m). The combination LBNPex and Rex during 60-d BR protects against cardiovascular and musculoskeletal deconditioning and may be an efficacious countermeasure for prolonged space flight.

Meuche, S.↗
DOE OSTI2021

A Chlorinated Donor Polymer Achieving High‐Performance Organic Solar Cells with a Wide Range of Polymer Molecular Weight

Abstract In the field of non‐fullerene organic solar cells (OSCs), compared to the rapid development of non‐fullerene acceptors, the progress of high‐performance donor polymers is relatively slow. The property and performance of donor polymers in OSCs are often sensitive to the molecular weight of the polymers. In this study, a chlorinated donor polymer named D18‐Cl is reported, which can achieve high performance with a wide range of polymer molecular weight. The devices based on D18‐Cl show a higher open‐circuit voltage ( V OC ) due to the slightly deeper energy levels and an outstanding short‐circuit current density ( J SC ) owing to the appropriate long periods of blend films and less ([6,6]‐phenyl‐C71‐butyric acid methyl ester) (PC 71 BM) in mixed domains, leading to the higher efficiency of 17.97% than those of the D18‐based devices (17.21%). Meanwhile, D18‐Cl can achieve high efficiencies (17.30–17.97%) when its number‐averaged molecular weight ( M n ) is ranged from 45 to 72 kDa. In contrast, the D18‐based devices only exhibit relatively high efficiencies in a narrow M n range of ≈70 kDa. Such property and performance make D18‐Cl a promising donor polymer for scale‐up and low‐cost production.

Zeng, Anping↗
NASA NTRS1994

Flexural rigidity of the Basin and Range-Colorado Plateau-Rocky Mountain transition from coherence analysis of gravity and topography

Stochastic inversion for flexural loads and flexural rigidity of the continental elastic layer can be accomplished most effectively by using the coherence of gravity and topography. However, the spatial resolution of coherence analysis has been limited by use of two-dimensional periodogram spectra from very large (greater than 10(exp 5)sq km) windows that generally include multiple tectonic features. Using a two-dimensional spectral estimator based on the maximum entropy method, the spatial resolution of flexural proerties can be enhanced by a factor of 4 or more, enabling more detailed analysis at the scale of individual tectonic features. This new approach is used to map the spatial variation of flexural rigidity along the Basin and Range transition to the Colorado Plateau and Middle Rocky Mountains physiographic provinces. Large variations in flexural isostatic responses are found, with rigidities ranging from as low as 8.7 x 10(exp 20) N m (elastic thickness (T(sub e) = 4.6 km) in the Basin and Range to as high as 4.1 x 10(exp 24) N m T(sub e) = 77 km) in the Middle Rocky Mountains. These results compare favorably woith independent determinations of flexural rigidity in the region. Areas of low flexural rigidity correlate strongly with areas of high surface heat flow, as is expected from the contingence of flexural rigidity on a temperature-dependent flow law. Also, late Cenozoic normal faults with large displacements are found primarily in area of low flexural rigidity region. The highest flexural rigidity is found within the Archean Wyoming craton, where evidence suggests that deeply rooted cratonic lithosphere may play a role in determining the distribution of tectonism at the surface.

Lowery, Anthony R.↗
DOE OSTI2023

High-dimensional isotomics, part 2: Observations of over 100 constraints on methionine's isotome

The abundances of different isotopic forms of a compound, or isotopologues, will vary based on its physical and chemical history. The number of isotopologues increases combinatorically with the size of a molecule, and even small molecules such as amino acids have thousands of potentially observable isotopic variants. However, due to the analytical challenges of separating and observing isotopologues, only a few dimensions of isotopic diversity are routinely measured. Overcoming these challenges requires both an experimental method to observe many isotopic properties and a theoretical framework for interpreting these experiments. In Part 1, we presented such a theoretical framework; here, we demonstrate an experimental method, which we apply to methionine. Our approach uses a Q Exactive HF Orbitrap to perform several “M + N experiments”, where a sample is ionized, a subset of its isotopologues with cardinal mass N daltons greater than the unsubstituted isotopologue is selected and fragmented, and the proportions of all detectable isotopic forms of those fragment ions are quantified. We perform M + 1, M + 2, M + 3, and M + 4 experiments of a methionine sample and standard where the sample has a 100 ‰ enrichment of 13C at the methyl carbon relative to the natural 13C abundance at that position in the standard, and is otherwise identical to the standard. We observe isotopic forms of 8 fragment ion species for each version of the M + N experiment. With the assistance of a forward model of expected mass spectra, we identify isotopic peaks for each fragment ion based on observed mass and abundance, screen these for data quality, and quantify abundances for 146 unique isotopic peaks at precisions of ≈ 0.3–3 ‰. We present our direct observations and use them to reconstruct the concentrations of 19 individual singly, doubly, and triply-substituted isotopologues; doing so gives fewer constraints and broader error bars than working with the direct observations, but may be more interpretable for some applications. We also examine possibilities for measuring additional peaks, which are primarily limited by the detection limit of the Orbitrap-IRMS method. We then suggest some possible uses of our direct measurements for chemical forensics and hypothesis testing. Furthermore, our results demonstrate the diversity of isotopic constraints currently observable and interpretable for organic molecules.

58 GEOSCIENCES↗
NASA NTRS2005

High Temperature Wear of Advanced Ceramics

It was initially hypothesized that advanced ceramics would exhibit favorable high te- friction and wear properties because of their high hot hardness and low achievable surface roughness welding observed in metals does not occur in ceramics. More recent tribological studies of many nitride, carbide, oxide and composite ceramics, however, have revealed that ceramics often exhibit high friction and wear in non-lubricated, high temperature sliding contacts. A summary is given to measure friction and wear factor coefficients for a variety of ceramics from self mated ceramic pin-on-disk tests at temperatures from 25 to up to 1200 C. Observed steady state friction coefficients range from about 0.5 to 1.0 or above. Wear factor coefficients are also very high and range from about to 10(exp -5) to 10(exp -2) cubic millimeters per N-m. By comparison, oil lubricated steel sliding results in friction coefficients of 0.1 or less and wear factors less than 10(exp -9) cubic millimeters per N-m.

DellaCorte, C.↗
DOE OSTI2026

Propane Dehydrogenation Catalyzed by Supported Group IV (Ti, Zr, Hf) Organometallics on Silicon Nitride

Mesoporous silicon nitride (Si 3 N 4 ) enables access to chemisorbed group IV organometallics catalysts active for propane dehydrogenation (PDH) compared to the organometallic analogues on mesoporous silica under the same reaction conditions. The series of Si 3 N 4 -supported materials are active catalysts, (Zr > Hf > Ti k f = 290, 232, and 162 mol mol Metal -1 h -1 at 450 °C with 2% C 3 H 8 in Ar, respectively) with selectivity above 95%, demonstrating additional examples of Ti and Hf systems for PDH. However, the underlying mechanism of the improved performance relative to oxide supported homologues is not well-understood. Characterization of thermally treated samples (DRIFTS, XAS and SSNMR) and computational modeling of this catalyst series was utilized to differentiate between potential amido - (C-H activation along the M-N bond) and imido - (C-H activation along the M=N bond) mechanisms. Due to remaining mechanistic ambiguity, a Ga analogue was synthesized and evaluated for PDH activity as an indirect probe to experimentally differentiate pathways. An inversion of the oxide/nitride performance trend is observed for the Ga congener which does not form a Ga=N bond, most consistent with different mechanisms dictating the performance of the group IV/Si 3 N 4 catalysts vs Ga/Si 3 N 4 .

heterolytic cleavage↗
DOE OSTI2025

High photon-phonon pair generation rate in a two-dimensional optomechanical crystal

Integrated optomechanical systems are a leading platform for manipulating, sensing, and distributing quantum information, but are limited by residual optical heating. Here, we demonstrate a two-dimensional optomechanical crystal (OMC) geometry with increased thermal anchoring and a mechanical mode at 7.4 GHz, well aligned with the operation range of cryogenic microwave hardware and piezoelectric transducers. The eight times better thermalization than current one-dimensional OMCs, large optomechanical coupling rates, g 0 /2π ≈ 880 kHz, and high optical quality factors, Q opt = 2.4 × 10 5 , allow ground-state cooling (n m = 0.32) of the acoustic mode from 3 K and entering the optomechanical strong-coupling regime. In pulsed sideband asymmetry measurements, we show ground-state operation (n m < 0.45) at temperatures below 10 mK, with repetition rates up to 3 MHz, generating photon-phonon pairs at ≈ 147 kHz. Our results extend optomechanical system capabilities and establish a robust foundation for future microwave-to-optical transducers with entanglement rates exceeding state-of-the-art superconducting qubit decoherence rates.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Cationic Tantalum Hydrides Catalyze Hydrogenolysis and Alkane Metathesis Reactions of Paraffins and Polyethylene

Sulfated aluminum oxide (SAO), a high surface area material containing sulfate anions that behave like weakly coordinating anions, reacts with Ta(=CH t Bu)(CH 2 t Bu) 3 to form [Ta(CH 2 t Bu) 2 (O–) 2 ][SAO] (1). Subsequent treatment with H 2 forms Ta–H + sites supported on SAO that are active in hydrogenolysis and alkane metathesis reactions. In both reactions Ta–H + is more active than related neutral Ta–H sites supported on silica. This reaction chemistry extends to melts of high-density polyethylene (HDPE), where Ta–H + converts 30% of a low molecular weight HDPE (M n = 2.5 kg mol –1 ; D = 3.6) to low molecular weight paraffins under hydrogenolysis conditions. Under alkane metathesis conditions Ta–H + converts this HDPE to a high MW fraction (M n = 6.2 kDa; D = 2.3) and low molecular weight alkane products (C 13 –C 32 ). Furthermore, these results show that incorporating charge as a design element in supported d 0 metal hydrides is a viable strategy to increase the reaction rate in challenging reactions involving reorganization of C–C bonds in alkanes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2001

Three-Dimensional Simulations of Mantle Convection in Io

Io has very high surface heat flow and an abundance of volcanic activity, which are thought to be driven by nonuniform tidal heating in its interior. This nonuniform heat is transported to the base of the lithosphere by very vigorous convection in Io's silicate mantle, the form of which is presumably responsible for the distribution of surface features such as volcanoes and mountains. We here present three-dimensional spherical calculations of mantle convection in Io, in order to ascertain the likely form of this convection and the resulting distribution of heat flow at the surface and core-mantle boundary. Different models of tidal dissipation are considered: the endmember scenarios (identified by M. N. Ross and G. Schubert) of dissipation in the entire mantle, or dissipation in a thin (approximately 100-km-thick) asthenosphere, as well as the 'preferred' distribution of M. N. Ross et al. comprising 1/3 mantle and 2/3 asthenosphere heating. The thermal structure of Io's mantle and asthenosphere is found to be strongly dependent on tidal heating mode, as well as whether the mantle-asthenosphere boundary is permeable or impermeable. Results indicate a large-scale flow pattern dominated by the distribution of tidal heating, with superimposed small-scale asthenospheric instabilities that become more pronounced with increasing Rayleigh number. These small-scale instabilities spread out the surface heat flux, resulting in smaller heat flux variations with increasing Rayleigh number. Scaled to Io's Rayleigh number of O(10(exp 12)) variations of order a few percent are expected. This small but significant variation in surface heat flux may be compatible with the observed distributions of volcanic centers and mountains, which appear fairly uniform at first sight but display a discernible distribution when suitably processed. The observed distribution of volcanic centers is similar to the asthenosphere heating distribution, implying that most of the tidal heating in Io occurs in an asthenosphere.

Tackley, Paul J.↗
NASA NTRS1991

Reusable Reentry Satellite (RRS) system design study. Phase B, appendix E: Attitude control system study

A study which consisted of a series of design analyses for an Attitude Control System (ACS) to be incorporated into the Re-usable Re-entry Satellite (RRS) was performed. The main thrust of the study was associated with defining the control laws and estimating the mass and power requirements of the ACS needed to meet the specified performance goals. The analyses concentrated on the different on-orbit control modes which start immediately after the separation of the RRS from the launch vehicle. The three distinct on-orbit modes considered for these analyses are as follows: (1) Mode 1 - A Gravity Gradient (GG) three-axis stabilized spacecraft with active magnetic control; (2) Mode 2 - A GG stabilized mode with a controlled yaw rotation rate ('rotisserie') using three-axis magnetic control and also incorporating a 10 N-m-s momentum wheel along the (Z) yaw axis; and (3) Mode 3 - A spin stabilized mode of operation with the spin about the pitch (Y) axis, incorporating a 20 N-m-s momentum wheel along the pitch (Y) axis and attitude control via thrusters. To investigate the capabilities of the different controllers in these various operational modes, a series of computer simulations and trade-off analyses have been made to evaluate the achievable performance levels, and the necessary mass and power requirements.

Source record↗
DOE OSTI2025

Impact of error fields and error field correction on heat fluxes in SPARC

Using a single toroidal array of coils to reduce the m,n = 2,1 resonant error field (EF) produced by the misalignment of the axisymmetric coils in SPARC can result in the enhancement of the local divertor heat fluxes. Managing high divertor heat fluxes (q ∥ $\simeq$ 10 GW m -2 ) poses a challenge for compact tokamak devices such as SPARC. The presence of non-axisymmetric magnetic field perturbations adds complexity to the problem by generating intricate 3D edge magnetic topologies that alter the heat flux distributions on the target plates. The aim of this work is to investigate the impact of the EF correction (EFC) on the heat fluxes at the divertor plates in SPARC. The MHD code M3DC1 has been used to simulate the 3D magnetic perturbations generated by the shift and tilt of several axisymmetric coils within specified tolerances, as well as from the array of EFC coils located at the midplane. Using a heuristic model that extends the concept of an axisymmetric heat flux layer to 3D plasmas, the resultant heat flux distributions is derived from magnetic footprints calculated with the MAFOT code. The results show that the EFC could either decrease or further enhance the local heat flux when used to correct the m,n = 2,1 resonant EF to enhance the core plasma performance.

3D fields↗
DOE OSTI2024

The root cause of disruptive NTMs and paths to stable operation in DIII-D ITER baseline scenario plasmas

Analyses of the DIII-D ITER Baseline Scenario database support that the disruptive m,n=2,1 magnetic islands are pressure gradient driven, non-linear instabilities seeded in a sequence of stochastic transient magnetic perturbations, and that the current profile relaxation does not affect the m,n=2,1 island onset rate. At low torque, these Neoclassical Tearing Modes are most commonly seeded by non-linear 3-wave coupling when the differential rotation between the q=1 & q=2 rational surfaces approaches zero. Lack of statistically significant difference between the current profiles of stable and unstable states, as well as lack of correlation between the tearing mode onset rate and the current profile relaxation both reject causality between the current profile evolution and the 2,1 magnetic island onsets in these plasmas. These support that preserving the differential rotation between the q=1 and q=2 rational surfaces is key to long pulse stable operation in the plasma scenario planned for ITER, while optimization of the current profile within the explored parameter space may lead to much weaker improvements than sustaining the differential rotation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1986

Predictive momentum management for a space station measurement and computation requirements

An analysis is made of the effects of errors and uncertainties in the predicting of disturbance torques on the peak momentum buildup on a space station. Models of the disturbance torques acting on a space station in low Earth orbit are presented, to estimate how accurately they can be predicted. An analysis of the torque and momentum buildup about the pitch axis of the Dual Keel space station configuration is formulated, and a derivation of the Average Torque Equilibrium Attitude (ATEA) is presented, for the case of no MRMS (Mobile Remote Manipulation System) motion, Y vehicle axis MRMS motion, and Z vehicle axis MRMS motion. Results showed the peak momentum buildup to be approximately 20000 N-m-s and to be relatively insensitive to errors in the predicting torque models, for Z axis motion of the MRMS was found to vary significantly with model errors, but not exceed a value of approximately 15000 N-m-s for the Y axis MRMS motion with 1 deg attitude hold error. Minimum peak disturbance momentum was found not to occur at the ATEA angle, but at a slightly smaller angle. However, this minimum peak momentum attitude was found to produce significant disturbance momentum at the end of the predicting time interval.

Adams, John Carl↗
DOE OSTI2026

Role of Surface Termination in the Structural and Electronic Properties of Sc$_2$CT$_\textrm{x}$ MXene

Graphene-like layered transition metal carbides, nitrides, or carbonitrides, called MXenes, obey the stoichiometric formula of M n+1 X n T x , where M is an early transition metal such as scandium (Sc), n is a natural number, X is C, N, or CN, and T x is a functional group such as –O, –F, or –OH that passivates the surface of the MXene. The electronic structure of bare Sc 2 C and functionalized Sc 2 CT x MXenes are explored by performing first-principles density functional theory (DFT) calculations. The bare Sc 2 C is metallic, but less stable than its passivated structure. The Sc 2 C MXene has an interlayer 2D electron gas not bound to Sc or C atoms but free to move, making it an electride. DFT calculations show that functionalization can open an energy gap in Sc 2 CT x MXenes. The size and type (direct versus indirect) of the bandgap vary with the functional groups, which provides a means for opening and tuning of the band gap.

DFT↗
NASA NTRS2006

Chemical, Physical, and Mechanical Characterization of Isocyanate Cross-linked Amine-Modified Silica Aerogels

We describe a new mechanically strong lightweight porous composite material obtained by encapsulating the skeletal framework of amine-modified silica aerogels with polyurea. The conformal polymer coating preserves the mesoporous structure of the underlying silica framework and the thermal conductivity remains low at 0.041 plus or minus 0.001 W m(sup -1 K(sup -1). The potential of the new cross-linked silica aerogels for load-carrying applications was determined through characterization of their mechanical behavior under compression, three-point bending, and dynamic mechanical analysis (DMA). A primary glass transition temperature of 130 C was identified through DMA. At room temperature, results indicate a hyperfoam behavior where in compression cross-linked aerogels are linearly elastic under small strains (less than 4%) and then exhibit yield behavior (until 40% strain), followed by densification and inelastic hardening. At room temperature the compressive Young's modulus and the Poisson's ratio were determined to be 129 plus or minus 8 MPa and 0.18, respectively, while the strain at ultimate failure is 77% and the average specific compressive stress at ultimate failure is 3.89 x 10(exp 5) N m kg(sup -1). The specific flexural strength is 2.16 x 10(exp 4) N m kg(sup -1). Effects on the compressive behavior of strain rate and low temperature were also evaluated.

Katti, Atul↗