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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
NASA NTRS1975

Raman spectra of gases. XVIII - Internal rotational motions in ethylamine and ethylamine-d2

The Raman spectra of gaseous CH3CH2NH2 and CH3CH2ND2 have been recorded at wavenumbers from 100 to 600. Both ground and excited states of the methyl and amino torsional modes for the gauche conformer have been observed. The overtone of the methyl torsion has also been observed for the gauche conformer. The methyl barriers in the gauche conformers of the CH3CH2NH2 and CH3CH2ND2 molecules were found to be 3.71 + or - 0.05 and 3.59 + or - 0.05 kcal/mole, respectively. The apparent difference in the barrier heights for these two isotopic species is attributed to a difference in the coupling between the methyl and amino torsions in these two molecules. The potential function for internal rotation around the C-N bond in CH3CH2ND2 was determined. The energy difference between the potential energy minima of the gauche and trans conformations is 0.592 kcal/mole with the trans being the more stable.

Durig, J. R.↗
NASA NTRS1990

The cross section for p + p - d + e(+) + nu(e)

The cross section for the fundamental proton-proton fusion process has been reevaluated, employing more accurate parameters such as the deuteron wave function and the weak-interaction coupling constant (from the neutron beta-decay). Small corrections have been computed, such as the effects of vacuum polarization on barrier penetration and the radiative corrections to the process; these two effects almost cancel. The cross section is larger than that computed in previous work. The effect on the expected flux of neutrinos from B-8 decay is a reduction by a factor of 0.92, narrowing the gap between theory and experiment in the solar neutrino problem.

Gould, Robert J.↗
NASA NTRS1997

The rate of the reaction between CN and C2H2 at interstellar temperatures

The rate coefficient for the important interstellar reaction between CN and C2H2 has been calculated as a function of temperature between 10 and 300 K. The potential surface for this reaction has been determined through ab initio quantum chemical techniques; the potential exhibits no barrier in the entrance channel but does show a small exit channel barrier, which lies below the energy of reactants. Phase-space calculations for the reaction dynamics, which take the exit channel barrier into account, show the same unusual temperature dependence as determined by experiment, in which the rate coefficient at first increases as the temperature is reduced below room temperature and then starts to decrease as the temperature drops below 50-100 K. The agreement between theory and experiment provides strong confirmation that the reaction occurs appreciably at cool interstellar temperatures.

NASA Discipline Exobiology↗
DOE OSTI2021

Controlled cyclization of peptoids to form chiral diketopiperazines

The present disclosure provides improved methods for controlled cyclization of peptoid dimers to form N,N′-2,5-diketopiperazines (N,N′-2,5-DKPs) with significant selectivity. In at least some examples, selectivity is based on a serendipitous conglomeration of slow exchange of amide rotamers, steric repulsion from the degree of α-substitution, and the geometric bulk of an amine nucleophile. By varying reaction conditions, the selectivity of the reaction and formation of a particular N,N′-2,5-DKP can be switched. The cyclization works in the presence of a variety of protection groups and diverse functionalities. The teachings herein provide techniques for synthesizing N,N′-2,5-DKPs that can be readily docked with drug candidates for shuttling across the blood brain barrier. This method provides a facile way to produce substituted DKPs containing groups ready for post-modification to include docking drug candidates.

Williams, Robert F.↗
DOE OSTI2022

A Landau–Devonshire analysis of strain effects on ferroelectric Al 1-x Sc x N

We present a thermodynamic analysis of the recently discovered nitride ferroelectric materials using the classic Landau–Devonshire approach. Electrostrictive and dielectric stiffness coefficients of Al 1-x Sc x N with a wurtzite structure (6 mm) are determined using a free energy density function assuming a hexagonal parent phase (6/mmm), with the first-order phase transition based on the dielectric stiffness relationships. The results of this analysis show that the strain sensitivity of the energy barrier is one order of magnitude larger than that of the spontaneous polarization in these wurtzite ferroelectrics, yet both are less sensitive to strain compared to classic perovskite ferroelectrics. These analysis results reported here explain experimentally reported sensitivity of the coercive field to elastic strain/stress in Al 1-x Sc x N films and would enable further thermodynamic analysis via phase field simulation and related methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation

Ammonia oxidation is the heart of the Ostwald process and is important in emissions control. Catalytic behaviors are a function of conditions and are observed to vary across the platinum group metals (PGMs) Pt, Pd, Rh. Here, we combine density functional theory computations and microkinetic modeling to rationalize these dependencies. We compute reactions over model (2 1 1) and (1 1 1) surfaces of PGMs. Binding energies are similar on Pd and Pt and generally greater on Rh, while activation energies vary across all metals. Rates on (2 1 1) surfaces are greater than (1 1 1) surfaces. Additionally, the stepped Pt is most active and stepped Rh most selective to N 2 at ammonia slip conditions, while at Ostwald process conditions, stepped Pd is most active and stepped Pt most selective to NO. Degree of rate and selectivity control analysis provides insights into the reactions limiting performance of PGMs. Both activation barriers and surface coverages influence rates and selectivities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2018

Simulation of Stochastic Mud-Crack Damage Formation in an Environmental Barrier Coating

The integrated Finite Element Analysis–Micromechanics Analysis Code/Ceramics Analysis and Reliability Evaluation of Structures (FEAMAC/CARES) program was used to simulate the formation of mudflat-cracks from thermomechanical loading on a multi-layered Environmental Barrier Coating (EBC) system deposited on a ceramic substrate. FEAMAC/CARES combines MAC/GMC multiscale composite micromechanics code with CARES/Life probabilistic multiaxial failure criteria code and Abaqusfinite element analysis. In this work, step function elastic modulus reduction of randomly damaged finite elements was used to represent discrete cracking events. The use of many small-sized low-aspect-ratio finite elements enabled the depiction of crack boundaries and formation of mudflat patterned damage. Demonstrated examples include finite element models of button–sized disk–shaped 3-D specimen, and a 2-D model of through-the-thickness cross-section. All models were subjected to a progressive cool down from 1300oC to room temperature. Mudflat crack damage in the coating system resulted from the buildup of residual tensile stresses between the individual material constituents from thermal expansion mismatch. A 2-parameter Weibull distribution characterized the coating layer stochastic strength response and the effect of the Weibull modulus on the formation of damage was studied here.

residual tensile stress↗
DOE OSTI2025

Influence of surface chemistry on Li nucleation energetics on graphene-based surfaces

Lithium metal is a promising high-capacity anode material for solid-state batteries, but it typically suffers from poor cyclability. Carbon scaffold hosts have the potential to improve this performance due to their high electronic conductivity and large surface area, which facilitates lithium-ion adsorption and desorption. Scaffold surface chemistry is known to significantly influence performance outcomes, but the details of these interactions are not fully understood. Here, this study employs first-principles simulations to explore lithium transport and nucleation on graphene anodes with various surface chemistries. Using enhanced sampling techniques, ab initio molecular dynamics, and density functional theory calculations, we find that although surface chemistry has a minimal impact on lithium interfacial transport, it influences surface nucleation significantly. Both heteroatom dopants and intrinsic defects lower the nucleation barrier, creating a more favorable environment for lithium nucleation compared to pristine graphene. In addition, our results reveal a complex interplay between surface lithium concentration, lithium transport, and nucleation kinetics. These findings highlight the potential of surface modifications to precisely control nucleation processes on carbon-based anodes and provide design guidance for reducing dendrite formation and improving the cycle life of solid-state batteries.

36 MATERIALS SCIENCE↗
NASA NTRS2016

Flat H Frangible Joint Evolution

Space vehicle staging and separation events require pyrotechnic devices. They are single-use mechanisms that cannot be tested, nor can failure-tolerant performance be demonstrated in actual flight articles prior to flight use. This necessitates the implementation of a robust design and test approach coupled with a fully redundant, failure-tolerant explosive mechanism to ensure that the system functions even in the event of a single failure. Historically, NASA has followed the single failure-tolerant (SFT) design philosophy for all human-rated spacecraft, including the Space Shuttle Program. Following the end of this program, aerospace companies proposed building the next generation human-rated vehicles with off-the-shelf, non-redundant, zero-failure-tolerant (ZFT) separation systems. Currently, spacecraft and launch vehicle providers for both the Orion and Commercial Crew Programs (CCPs) plan to deviate from the heritage safety approach and NASA's SFT human rating requirements. Both programs' partners have base-lined ZFT frangible joints for vehicle staging and fairing separation. These joints are commercially available from pyrotechnic vendors. Non-human-rated missions have flown them numerous times. The joints are relatively easy to integrate structurally within the spacecraft. In addition, the separation event is debris free, and the resultant pyro shock is lower than that of other design solutions. It is, however, a serious deficiency to lack failure tolerance. When used for critical applications on human-rated vehicles, a single failure could potentially lead to loss of crew (LOC) or loss of mission (LOM)). The Engineering and Safety & Mission Assurance directorates within the NASA Johnson Space Center took action to address this safety issue by initiating a project to develop a fully redundant, SFT frangible joint design, known as the Flat H. Critical to the ability to retrofit on launch vehicles being developed, the SFT mechanisms must fit within the same three-dimensional envelope as current designs as well as meet structural loads requirements. There is increased mass associated with the redundant design, and the goal is to minimize the weight impact as much as possible. These requirements presented significant challenges, both technically and financially; these challenges will be explored in this paper. Perhaps greater than the technical issues confronted during this design process, were the financial considerations. These were a significant part of the story of this design and development plan. Insufficient financial and labor resources were formidable barriers to completing this project. Nevertheless, JSC personnel successfully conducted several test series at JSC with very useful results. The many lessons learned drove design improvements, performance efficiency, and increased functional reliability. This paper examines the significant technical and financial challenges that these requirements posed to the project team. It discusses the evolution of the SFT frangible joint design, including optimization, testing, and successful partnering of the Johnson Space Center (JSC) engineering and JSC safety organizations, to enhance the flight safety margin for America's next generation of human-rated space vehicles.

Diegelman, Thomas E.↗
DOE OSTI2021

Pauli energy contribution to the nucleus-nucleus interaction

Background: The Pauli exclusion principle plays a crucial role as a building block of many-body quantal systems comprised of fermions. It also induces a “Pauli repulsion” in the interaction between di-nuclear systems. It has been shown in [Phys. Rev. C 95, 031601(R) (2017)] that the Pauli repulsion widens the nucleus-nucleus potential barrier, thus hindering sub-barrier fusion. Purpose: To investigate the proton and neutron contributions to the Pauli repulsion, both in the bare potential neglecting shape polarization and transfer between the reactants, as well as in the dynamical potential obtained by accounting for such dynamical rearrangements. Methods: As the basis of our study we utilize the Pauli kinetic energy (PKE) obtained by studying the nuclear localization function (NLF). Recently this approach has been generalized to incorporate all of the dynamical and time-odd terms present in the nuclear energy density functional. This approach is employed in the density constrained frozen Hartree-Fock (DCFHF) and in the density constrained time-dependent Hartree-Fock (DC- TDHF) microscopic methods. Results: The PKE spatial distribution shows that a repulsion occurs in the neck between the nuclei when they first touch. Inside the barrier, neutrons can contribute significantly more to the Pauli repulsion in neutron-rich systems. Dynamical effects tend to lower the Pauli repulsion near the barrier. Proton and neutron dynamical contributions to the PKE significantly differ inside the barrier for asymmetric collisions, which is interpreted as an effect of multinucleon transfer. Conclusions: The PKE is shown to make a significant contribution to nuclear interaction potentials. Protons and neutrons can play very different roles in both the bare potential and in the dynamical rearrangement. Further microscopic studies are required to better understand the role of transfer and to investigate the effect of pairing and deformation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Generation of out-of-plane ferroelectric behavior in a one-atom-thick monolayer

Ferroelectricity with out-of-plane polarization has so far been found in several two-dimensional (2D) materials, including monolayers comprising three to five planes of atoms, e.g. α-In 2 Se 3 and MoTe 2 . Here, we explore the generation of out-of-plane polarization within a one-atom-thick monolayer material, namely hexagonal boron nitride. We performed density-functional-theory calculations to explore inducing ferroelectric-like distortions through incorporation of isovalent substitutional impurities that are larger than the host atoms. This disparity in bond lengths causes a buckling of the h-BN, either up or down, which amounts to a dipole with two equivalent energies and opposing orientations. We tested several impurities to explore the magnitude of the induced dipole and the switching energy barrier for dipole inversion. The effects of strain, dipole–dipole interactions, and vertical heterostructures with graphene are further explored. Our results suggest a highly-tunable system with ground state antiferroelectricity and metastable ferroelectricity. Finally, we expect that this work will help foster new ways to include functionality in layered 2D-material-based applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

First-Principles Modeling of the Repassivation of Corrosion Resistant Alloys: Part I. O and Cl Adsorption Energy

To understand the mechanism of repassivation, a key process that controls the performance of corrosion resistant alloys (CRAs), it is useful to obtain some fundamental parameters that describe the atomistic processes. Oxygen and chlorine adsorption energies were systematically calculated with density functional theory for Ni-22Cr alloys with seven different solute elements: Co, Cu, Fe, Mn, Mo, Ru and W. All elements other than Cu enhance both O and Cl adsorption to alloy surfaces. Cr has the strongest effect among these elements. Surface configurations that give stronger O adsorption also tend to give stronger Cl adsorption. While this makes it difficult to differentiate the effect of these solute elements on the oxidation/repassivation tendency of alloys, these fundamental properties provide the foundation for higher scale models that could be used to study the oxidation process during corrosion and potentially inform the design of CRAs. Bader charge analysis reveals a strong relationship between the adatom adsorption energy and the Bader charges of both O and Cl adatom. In conclusion, the work function of alloy surfaces is increased by O while decreased by Cl, suggesting that Cl adsorption can have an intrinsic negative impact on corrosion resistance by decreasing the barrier to electron transfer.

36 MATERIALS SCIENCE↗
NASA NTRS1976

Solid rocket motor internal insulation

Internal insulation in a solid rocket motor is defined as a layer of heat barrier material placed between the internal surface of the case propellant. The primary purpose is to prevent the case from reaching temperatures that endanger its structural integrity. Secondary functions of the insulation are listed and guidelines for avoiding critical problems in the development of internal insulation for rocket motors are presented.

Twichell, S. E.↗
NASA NTRS1984

Electrical characteristics of amorphous molybdenum-nickel contacts to silicon

The electrical characteristics of sputtered, amorphous Mo-Ni contacts have been measured on both p- and n-type Si, as functions of composition (30, 54, and 58 at. percent Mo). The contact resistivity on both p(+) and n(+) Si is in the 0.00000 ohm sq cm range. The barrier height for as-deposited samples varies between phi-bp = 0.47-0.42 V on p-type Si and between phi-bn = 0.63-0.68 V on n-type Si, as the composition of the amorphous layer goes from Ni-rich to Mo-rich. The sum phi-bp + phi-bn always equals 1.12 V, within experimental error. After thermal treatment at 500 C for 1/2 h, the contact resistivity changes by a factor of two or less, while the barrier height changes by at most approximately 0.05 V. In light of these results, the amorphous Mo-Ni film makes good ohmic contacts to silicon.

Kung, K. T.-Y.↗
NASA NTRS2010

Acoustic Liner for Turbomachinery Applications

The purpose of this innovation is to reduce aircraft noise in the communities surrounding airports by significantly attenuating the noise generated by the turbomachinery, and enhancing safety by providing a containment barrier for a blade failure. Acoustic liners are used in today's turbofan engines to reduce noise. The amount of noise reduction from an acoustic liner is a function of the treatment area, the liner design, and the material properties, and limited by the constraints of the nacelle or casement design. It is desirable to increase the effective area of the acoustic treatment to increase noise suppression. Modern turbofan engines use wide-chord rotor blades, which means there is considerable treatment area available over the rotor tip. Turbofan engines require containment over the rotors for protection from blade failure. Traditional methods use a material wrap such as Kevlar integrated with rub strips and sometimes metal layers (sandwiches). It is possible to substitute the soft rub-strip material with an open-cell metallic foam that provides noise-reduction benefits and a sacrificial material in the first layer of the containment system. An open-cell foam was evaluated that behaves like a bulk acoustic liner, serves as a tip rub strip, and can be integrated with a rotor containment system. Foams can be integrated with the fan-containment system to provide sufficient safety margins and increased noise attenuation. The major innovation is the integration of the foam with the containment.

Huff, Dennis L.↗
NASA NTRS2016

Planetesimal Initial Mass Functions and Creation Rates Under Turbulent Concentration Using Scale-Dependent Cascades

The initial accretion of primitive bodies from freely-floating nebula particles remains problematic. Traditional growth-by-sticking models in turbulent nebulae encounter a "meter-size barrier" due to both drift and destruction, or even a millimeter-to-centimeter-size "bouncing" barrier. Recent suggestions have been made that some "lucky" particles might be able to outgrow the collision and/or drift barriers, and lead to so-called "streaming instabilities" or SI. However, new full models of growth by sticking in the presence of radial drift show that lucky particles (the largest particles, at the tail of the size distribution, that grow beyond the nominal fragmentation and drift barriers) are far too rare to lead to any collective effects such as streaming or gravitational instabilities. Thus we need to focus on typical radii gamma(sub M) which contain most of the mass. Our models of disks with weak-to-moderate turbulence, which include all the most recent experimental constraints on collisional growth, erosion, bouncing, and fragmentation, as well as radial drift, find that growth stalls quite generally at sizes gamma(sub M) which are too small to settle into layers which are dense enough for any collective effects (streaming or gravitational instabilities) to arise. Even if growth by sticking could somehow breach the nominal barriers (perhaps if the actual sticking or strength is larger than current estimates for pure ice or pure silicate, with specific grain sizes), turbulent nebulae present subsequent formidable obstacles to incremental growth through the 1-10km size range. On the other hand, non-turbulent nebulae alpha is less than 10(Sup -4).

turbulent nebulae↗
NASA NTRS2015

Space Technology Game Changing Development: Synthetic Biological Membrane

The goal of this project is to use synthetic biology techniques to develop biomimetic FO membranes that can self-repair when exposed to chemical and physical damage, as well as radiation and fouling. The self-repair capability is derived from the regenerative characteristics of living systems. Ultimately, this living membrane will be used to extend the operating life and improve the performance of membrane-based life support systems currently being used by NASA.Biological membranes are primarily composed of lipid bilayers. Lipids are organic compounds that, due to their polar hydrophobic fatty acid tails per lipid molecule, are able to self-assemble spontaneously. The lipid bilayer acts as a selective barrier, letting only specific molecules cross the membrane. Recent research into membranes for Next Generation Life Support (NGLS) applications has identified a type of FO membrane that can function as a biomimetic structure.

Flynn, Michael↗
DOE OSTI2020

First-Principles Approach for Assessing Cold Electron Injection Efficiency of Dye-Sensitized Solar Cell: Elucidation of Mechanism of Charge Injection and Recombination

The adequacy of the inclusion of spacer units in the metal-free D-π–A organic dyes pertaining to the augmentation of dye-sensitized solar cell (DSSC) efficiency has been examined through the excited-state simulations of the charge injection and recombination processes at the dye–semiconductor interface. Within the framework of the time-dependent density functional theory, the proposed computational studies focus on the precise evaluation of pivotal factors controlling the rates of photoinduced charge-transfer and energy-transfer processes, including electronic coupling, reorganization energy, and threshold energy barrier in the semiclassical Marcus formalism. The estimation of the fluorescent state appears to be the crucial step while explaining the ultrafast electron injection process and the charge recombination at the Marcus inverted region, as revealed by the obtained results. The retardation of charge recombination is facilitated by the insertion of a thiophene moiety between the π-bridge and the acceptor units. The estimated cold electron injection efficiencies deploying the Onsager–Braun theory, that rely on the computations of cold electron injection lifetime and cold electron lifetime, show a linear correlation with the experimental photovoltaic parameters of the DSSC comprising short-circuit current density, open-circuit voltage, and power conversion efficiency. The outcomes of the present investigation establish a basis for unraveling the mechanism of intricate dynamical processes upon photoexcitation of the sensitizers, as well as devising plausible routes for functional DSSC materials.

14 SOLAR ENERGY↗