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At least 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Quasi-periodic travelling gravity–capillary waves

We present a numerical study of spatially quasi-periodic travelling waves on the surface of an ideal fluid of infinite depth. This is a generalization of the classic Wilton ripple problem to the case when the ratio of wavenumbers satisfying the dispersion relation is irrational. We propose a conformal mapping formulation of the water wave equations that employs a quasi-periodic variant of the Hilbert transform to compute the normal velocity of the fluid from its velocity potential on the free surface. We develop a Fourier pseudo-spectral discretization of the travelling water wave equations in which one-dimensional quasi-periodic functions are represented by two-dimensional periodic functions on the torus. This leads to an overdetermined nonlinear least-squares problem that we solve using a variant of the Levenberg–Marquardt method. We investigate various properties of quasi-periodic travelling waves, including Fourier resonances, time evolution in conformal space on the torus, asymmetric wave crests, capillary wave patterns that change from one gravity wave trough to the next without repeating and the dependence of wave speed and surface tension on the amplitude parameters that describe a two-parameter family of waves.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1994

The luminosity functions of embedded stellar clusters. 1: Method of solution and analytic results

We describe a method for computing the history of the luminosity function in a young cluster still forming within a molecular cloud complex. Our method, which utilizes detailed results from stellar evolution theory, assumes that clusters arise from the continuous collapse of dense cloud cores over a protracted period of time. It is also assumed that stars reaching the main sequence are distributed in mass according to a prescribed initial mass function (IMF). We keep track separately of the contributions to the luminosity function from the populations of protostars, pre-main-sequence stars, and main-sequence stars. We derive expressions for the fractional contribution of these populations to both the total number of stars produced and the total cluster luminosity. In our model, the number of protostars rises quickly at first, but then levels off to a nearly constant value, which it maintains until the dispersal of the cloud complex. The number fraction of protostars always decreases with time. Averaged over the life of the parent cloud, this fraction is typically a few percent. The protostar mass distribution can be expressed as an integral over the IMF.

Fletcher, Andre B.↗
NASA NTRS2004

Microbial astronauts: assembling microbial communities for advanced life support systems

Extension of human habitation into space requires that humans carry with them many of the microorganisms with which they coexist on Earth. The ubiquity of microorganisms in close association with all living things and biogeochemical processes on Earth predicates that they must also play a critical role in maintaining the viability of human life in space. Even though bacterial populations exist as locally adapted ecotypes, the abundance of individuals in microbial species is so large that dispersal is unlikely to be limited by geographical barriers on Earth (i.e., for most environments "everything is everywhere" given enough time). This will not be true for microbial communities in space where local species richness will be relatively low because of sterilization protocols prior to launch and physical barriers between Earth and spacecraft after launch. Although community diversity will be sufficient to sustain ecosystem function at the onset, richness and evenness may decline over time such that biological systems either lose functional potential (e.g., bioreactors may fail to reduce BOD or nitrogen load) or become susceptible to invasion by human-associated microorganisms (pathogens) over time. Research at the John F. Kennedy Space Center has evaluated fundamental properties of microbial diversity and community assembly in prototype bioregenerative systems for NASA Advanced Life Support. Successional trends related to increased niche specialization, including an apparent increase in the proportion of nonculturable types of organisms, have been consistently observed. In addition, the stability of the microbial communities, as defined by their resistance to invasion by human-associated microorganisms, has been correlated to their diversity. Overall, these results reflect the significant challenges ahead for the assembly of stable, functional communities using gnotobiotic approaches, and the need to better define the basic biological principles that define ecosystem processes in the space environment. Copyright 2004 Springer-Verlag.

Review↗
DOE OSTI2026

Strengthening poly(lactic acid) composites with poly(methyl methacrylate) functionalized flax nanofibrils

Biobased reinforcements for poly(lactic acid) (PLA) are needed for more additive manufacturing applications requiring higher strength and sustainability. Flax nanofibrils (FNFs) produced through mechanical refining were explored as a lower energy alternative to cellulose nanofibril (CNF) reinforcements. To compatibilize the FNFs for the PLA matrix, a grafting-through surfactant free emulsion polymerization (SFEP) was performed to functionalize the FNF surface with poly(methyl methacrylate) (PMMA). FNFs produced using different refining energy were functionalized under varying solid contents in suspension. Polymerizations performed at 0.7 wt% FNFs in water yielded the highest degree of PMMA functionality. These optimal conditions were scaled up and the PMMA modified FNFs melt compounded into PLA yielding a 12% increase in tensile strength and 92% increase in the modulus of elasticity as compared to the original PLA. Interestingly, the FNFs with the lowest refining energy yielded the strongest composites using these methods, surpassing the higher refining energy CNF reinforcements. This increase was attributed to improved dispersion of the FNF reinforcements in the PLA matrix that was enabled by the PMMA coating on the FNF surface preventing interfibrillar adhesion and aggregation within the PLA matrix.

Mulligan, Abigail [University of Maine]↗
DOE OSTI2026

Pivotal role of organic adsorbates for the creation of catalytic sites during dry reforming of methane

Inadvertent factors can sometimes be crucial for synthesis of catalysts. The use of polyalcohols is common in the synthesis of heterogeneous catalysts. Interactions between alcohols and heterogeneous catalysts have been shown to induce surface reconstructions that greatly impact catalytic performance. Thus, traces of these alcohol functionalities on the as-synthesized catalysts, combined with heat treatment, could be critical in the generation of catalytic sites. Here, we show that during the synthesis of a Ni–Mo/MgO catalyst using a polyol process, residual ethylene glycol (EG) on the surface plays a significant role in the generation of catalytic sites for dry reforming of methane (DRM). The as-synthesized catalyst presents dispersed cationic Ni. Under DRM reaction conditions, the presence of EG, and H2 generated in situ, promote the generation of co-localized Ni–Mo nanoparticles (NPs). Greater amount of EG in the as-synthesized catalyst prevented sintering, leading to better catalyst stability and higher rates. If the residual EG remaining post-synthesis is removed through calcination, before conducting DRM, NiO NPs are formed and the material is completely inactive for catalyzing the reaction. When using a different support, denoted MgO*, EG also proved indispensable to generate active sites, although Ni–Mo co-localization was not evident, and a combination of DRM-related species was needed to activate the catalyst, not just H2. This work systematically uncovers how the interactions between organic adsorbates, the supported metals and the catalyst support dictate the creation of catalytic active sites.

Polo Garzon, Felipe [ORNL] (ORCID:0000000265076183↗
DOE OSTI2021

Integrated sample-handling and mounting system for fixed-target serial synchrotron crystallography

Serial synchrotron crystallography (SSX) is enabling the efficient use of small crystals for structure–function studies of biomolecules and for drug discovery. An integrated SSX system has been developed comprising ultralow background-scatter sample holders suitable for room and cryogenic temperature crystallographic data collection, a sample-loading station and a humid `gloveless' glovebox. The sample holders incorporate thin-film supports with a variety of designs optimized for different crystal-loading challenges. These holders facilitate the dispersion of crystals and the removal of excess liquid, can be cooled at extremely high rates, generate little background scatter, allow data collection over >90° of oscillation without obstruction or the risk of generating saturating Bragg peaks, are compatible with existing infrastructure for high-throughput cryocrystallography and are reusable. The sample-loading station allows sample preparation and loading onto the support film, the application of time-varying suction for optimal removal of excess liquid, crystal repositioning and cryoprotection, and the application of sealing films for room-temperature data collection, all in a controlled-humidity environment. The humid glovebox allows microscope observation of the sample-loading station and crystallization trays while maintaining near-saturating humidities that further minimize the risks of sample dehydration and damage, and maximize working times. This integrated system addresses common problems in obtaining properly dispersed, properly hydrated and isomorphous microcrystals for fixed-orientation and oscillation data collection. Its ease of use, flexibility and optimized performance make it attractive not just for SSX but also for single-crystal and few-crystal data collection. Fundamental concepts that are important in achieving desired crystal distributions on a sample holder via time-varying suction-induced liquid flows are also discussed.

47 OTHER INSTRUMENTATION↗
NASA NTRS1993

Order-sorting filter transmittance measured with an array detector

The simultaneous measurement of the spectrally and spatially variant transmittance of a linear variable order-sorting filter in a manner that closely resembles its conditions of actual use is described. The transmittance of a prototype order-sorting filter was measured in the 400- to 880-nm wavelength region by illuminating it with the output beam of a spectrophotometer while the filter was attached to the front of a 30 x 32 pixel silicon array detector. The filter was designed to be used in the output beam of a grating spectrometer to prevent the dispersal of higher diffracted orders onto an array detector. Areas of the filter that were spatially matched to the corresponding detector pixel column had measured peak transmittances of about 90 percent that were uniform to within +/- 1.5 percent along a given column. Transmittances for incident wavelengths shorter than the desired bandpass, corresponding to the order overlap region, were measured in the 0.003 range. Line spread function measurements made with the array detector indicated no significant beam spreading caused by inserting the filter into the beam.

Heaney, James B.↗
DOE OSTI2023

Studies of Reactive Amorphous Compounds and Surfaces: Their Pathways to Crystallinity and Surface Functionality

This project was originally headed by Dr. Abraham Clearfield (Texas A&M University, ret.) and focused on developing structural models of zirconium phosphate (ZrP) based materials at different stages of crystalline order using PDF techniques developed by co-PI Dr. Simon Billinge (Columbia University). When Dr. Clearfield retired, the project was taken over by Dr. Hong-Cai Zhou (Texas A&M University). The project proposed looking at defective metal-organic frameworks (MOFs) supported on the surface of the ZrP materials. During the project, the personnel conducted studies of the dispersion of different phosphate ligands in mixed organic phosphonates, and how they could be utilized to incorporate different metals within the ZrP interlayer spacing.

36 MATERIALS SCIENCE↗
NASA NTRS1974

A Functional Description of a Digital Flight Test System for Navigation and Guidance Research in the Terminal Area

A guidance, navigation, and control system, the Simulated Shuttle Flight Test System (SS-FTS), when interfaced with existing aircraft systems, provides a research facility for studying concepts for landing the space shuttle orbiter and conventional jet aircraft. The SS-FTS, which includes a general-purpose computer, performs all computations for precisely following a prescribed approach trajectory while properly managing the vehicle energy to allow safe arrival at the runway and landing within prescribed dispersions. The system contains hardware and software provisions for navigation with several combinations of possible navigation aids that have been suggested for the shuttle. The SS-FTS can be reconfigured to study different guidance and navigation concepts by changing only the computer software, and adapted to receive different radio navigation information through minimum hardware changes. All control laws, logic, and mode interlocks reside solely in the computer software.

Hegarty, D. M.↗
DOE OSTI2023

Chemical heterogeneity modulated zero thermal expansion alloy over super-wide temperature range

Chemical heterogeneity is usually avoided in solution chemistry, but it may still occur with sometimes dramatic effects on target materials and their properties. Here, we propose chemical heterogeneity as a counterintuitive strategy to design high-performance zero thermal expansion (ZTE) alloys. We apply this approach in a Hf-Ti-Fe alloy with excess Fe in the Hf/Ti sublattice and produce Hf/Ti concentration alternations at the micro level. Such chemical heterogeneity regulates local magnetic interactions in alloy and triggers a dispersed magnetic phase transition that modulates the thermal expansions at the micro level and hence results in a remarkable ZTE behavior over a super-wide temperature window from 10 to 480 K. This mechanism is supported by comprehensive studies on morphological microstructures, crystal and magnetic structures, and theoretical calculations. The strategy of local chemical heterogeneity opens up an avenue to design ZTE and the related functional materials directly via microstructure engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Titanium-, Nitrogen-Doped Carbon Flowers Catalyze Electrochemical Nitrate Reduction Reaction to Ammonia

An emerging design heuristic for electrochemical nitrate reduction (NO 3 RR) catalysts is synthesizing electron-deficient sites to facilitate binding of electron-rich NO 3 – . However, this rule has rarely been applied to metal-, nitrogen-doped carbon (MNC) catalysts. Titanium (Ti), with low electronegativity and high NO 3 RR reactivity, is a compelling MNC candidate. To date, atomically dispersed TiN x motifs have eluded synthesis due to the strong oxophilicity of Ti. Here, in this work, we leverage nitrogen-rich carbon flowers (CF) to overcome synthetic challenges and produce Ti-, N-doped carbon flower (TiCF) catalysts. Advanced materials characterization demonstrates that TiCF catalysts are a mixed phase material with 3/4 of Ti atoms in TiO 2 -like nanoparticles and 1/4 of Ti atoms in novel, atomically dispersed TiN x sites. TiCF achieves 61 ± 7% NH 3 -selectivity at −0.70 V vs RHE and 14 ± 5 mA/cm 2 to NH 3 formation (| j NH 3 |) at −0.85 V vs RHE in (0.1 M NaOH + 0.1 M NaNO 3 + 0.45 M Na 2 SO 4 ) electrolyte. Control studies show both CF morphology and Ti sites are essential for high NO 3 RR activity. Density functional theory calculations attribute the NO3RR reactivity to TiN x , which facilitates multiple bond formation with surface intermediates to promote favorable NH3 synthesis pathways. Thus, TiCF exhibits 60× higher | j NH 3 | values than bulk Ti and NH 3 yield rates (>0.06 mmol NH 3 /h/cm 2 ) that are competitive with state-of-the-art MNC catalysts (e.g., FeNC, CuNC). TiCF introduces a new class of Ti electrocatalysts, advancing the MNC design space and sustainable NH 3 production.

ammonia↗
DOE OSTI2023

Gaussian approximation potentials for accurate thermal properties of two-dimensional materials

Two-dimensional materials (2DMs) continue to attract a lot of attention, particularly for their extreme flexibility and superior thermal properties. Molecular dynamics simulations are among the most powerful methods for computing these properties, but their reliability depends on the accuracy of interatomic interactions. While first principles approaches provide the most accurate description of interatomic forces, they are computationally expensive. In contrast, classical force fields are computationally efficient, but have limited accuracy in interatomic force description. Machine learning interatomic potentials, such as Gaussian Approximation Potentials, trained on density functional theory (DFT) calculations offer a compromise by providing both accurate estimation and computational efficiency. Here, in this work, we present a systematic procedure to develop Gaussian approximation potentials for selected 2DMs, graphene, buckled silicene, and h-XN (X = B, Al, and Ga, as binary compounds) structures. We validate our approach through calculations that require various levels of accuracy in interatomic interactions. The calculated phonon dispersion curves and lattice thermal conductivity, obtained through harmonic and anharmonic force constants (including fourth order) are in excellent agreement with DFT results. HIPHIVE calculations, in which the generated GAP potentials were used to compute higher-order force constants instead of DFT, demonstrated the first-principles level accuracy of the potentials for interatomic force description. Molecular dynamics simulations based on phonon density of states calculations, which agree closely with DFT-based calculations, also show the success of the generated potentials in high-temperature simulations.

2D Materials↗
DOE OSTI2023

Suppression of one-dimensional weak localization by band asymmetry

Herein we investigate disorder-induced localization in metals that break time-reversal and inversion symmetries through their energy dispersion, ε k ≠ε– k , but lack Berry phases. In the perturbative regime of disorder, we show that weak localization is suppressed due to a mismatch of the Fermi velocities of left and right movers. To substantiate this analytical result, we perform quench numerics on chains shorter than the Anderson localization length ξ—the latter computed and verified to be finite using the recursive Green's function method—and find a sharp rise in the saturation value of the participation ratio due to band asymmetry, indicating a tendency to delocalize. Interestingly, for weak disorder strength η, we see a better fit to the scaling behavior ξ∝1/η 2 for asymmetric bands than conventional symmetric ones.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1992

Comments on absolute and convective instabilities

The paper puts into question the tenability of a critique by Oscarsson and Roennmark (1986) regarding the theory of absolute and convective instabilities. The space-time evolution of instabilities is reviewed with attention given to the two categories of time-asymptotic evolution. It is mentioned that the notion of time-asymptotics does not simply refer to t approaching infinity and that the evolution of the arbitrary initial perturbation at t = 0 is obtained by convolving the Green's function. The examples used in the previous critique describe instabilities that evolve in time only and are concluded to be nongeneric for continuous media, and the corresponding treatment of a time-asymptotic limit is characterized by imprecision. The original authors respond by suggesting that nondispersive waves are physically legitimate as in common plasma-wave modes and Alfven waves and can be described by their dispersion relation. A dispersive term is added to the relation so that it can be applied to ion-acoustic waves and other phenomena.

Ram, A. K.↗
NASA NTRS2006

Temperature-dependent Absolute Refractive Index Measurements of Synthetic Fused Silica

Using the Cryogenic, High-Accuracy Refraction Measuring System (CHARMS) at NASA's Goddard Space Flight Center, we have measured the absolute refractive index of five specimens taken from a very large boule of Corning 7980 fused silica from temperatures ranging from 30 to 310 K at wavelengths from 0.4 to 2.6 microns with an absolute uncertainty of plus or minus 1 x 10 (exp -5). Statistical variations in derived values of the thermo-optic coefficient (dn/dT) are at the plus or minus 2 x 10 (exp -8)/K level. Graphical and tabulated data for absolute refractive index, dispersion, and thermo-optic coefficient are presented for selected wavelengths and temperatures along with estimates of uncertainty in index. Coefficients for temperature-dependent Sellmeier fits of measured refractive index are also presented to allow accurate interpolation of index to other wavelengths and temperatures. We compare our results to those from an independent investigation (which used an interferometric technique for measuring index changes as a function of temperature) whose samples were prepared from the same slugs of material from which our prisms were prepared in support of the Kepler mission. We also compare our results with sparse cryogenic index data from measurements of this material from the literature.

Leviton, Douglas B.↗
DOE OSTI2022

Mechanistic Investigations of Gas-Phase Catalytic Hydrogenation in Metal–Organic Frameworks: Cooperative Activity of the Metal and Linker Sites in Cu x Rh 3– x (BTC) 2

We report the Cu x Rh 3–x (BTC) 2 catalyst (abbreviated CuRhBTC, BTC 3– = benzene tricarboxylate) provides excellent dispersion of active metal sites coupled with well-defined, robust structures for propylene hydrogenation reactions. This material therefore serves as a unique prototype for understanding catalytic activity in metal organic frameworks (MOFs). The mechanism of gas-phase hydrogenation at the bimetallic metal nodes of a MOF has been investigated in detail for the first time using in situ spectroscopy and diffraction experiments combined with density functional theory (DFT) calculations. The reaction occurs via a cooperative process in which the metal and linker sites play complementary roles; specifically, H 2 is dissociated at a Rh 2+ site with a missing Rh–O bond, while protonation of the decoordinated carboxylate linker stabilizes the active sites and promotes H 2 dissociation. In situ X-ray diffraction experiments show that the crystalline structure of the MOF is retained under reaction conditions at 20–100 °C. In situ Raman spectroscopy and diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) experiments demonstrate that propylene adsorbs at both Rh 2+ and Cu 2+ sites via π bonding. Cu 2+ is catalytically inactive, but at Rh 2+ sites, a propyl intermediate is observed when H 2 is introduced into the propylene feed. Furthermore, the appearance of the O–H stretch of COOH at ~3690 cm –1 in the DRIFT spectra is characteristic of defects consisting of missing Rh–O bonds. These experimental results are in general agreement with a reaction mechanism proposed by DFT, in which the decoordinated carboxylate linker is protonated, and the active Rh 2+ site remains available for readsorption of reactants in the subsequent catalytic cycle.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Parameterizing empirical interatomic potentials for predicting thermophysical properties via an irreducible derivative approach: the case of ThO 2 and UO 2

The accuracy of classical physical property predictions using molecular dynamics simulations is determined by the quality of the interatomic potentials. Here we introduce a training approach for empirical interatomic potentials (EIPs) which is well suited for capturing phonons and phonon-related properties. Our approach is based on direct comparisons of the second- and third-order irreducible derivatives (IDs) between an EIP and the Born–Oppenheimer potential within density functional theory (DFT) calculations. IDs fully exploit space group symmetry and allow for training without redundant information. We demonstrate the fidelity of our approach in the context of ThO 2 and UO 2 , where we optimize parameters of an embedded-atom method potential in addition to core–shell interactions. Our EIPs provide thermophysical properties in good agreement with DFT and outperform widely utilized EIPs for phonon dispersion and thermal conductivity predictions. Reasonable estimates of thermal expansion and formation energies of Frenkel pairs are also obtained.

empirical interatomic potential↗
NASA NTRS1985

The X-ray cluster Abell 744

X-ray and optical observations of the cluster of galaxies Abell 744 are presented. The X-ray flux (assuming H(0) = 100 km/s per Mpc) is about 9 x 10 to the 42nd erg/s. The X-ray source is extended, but shows no other structure. Photographic photometry (in Kron-Cousins R), calibrated by deep CCD frames, is presented for all galaxies brighter than 19th magnitude within 0.75 Mpc of the cluster center. The luminosity function is normal, and the isopleths show little evidence of substructure near the cluster center. The cluster has a dominant central galaxy, which is classified as a normal brightest-cluster elliptical on the basis of its luminosity profile. New redshifts were obtained for 26 galaxies in the vicinity of the cluster center; 20 appear to be cluster members. The spatial distribution of redshifts is peculiar; the dispersion within the 150 kpc core radius is much greater than outside. Abell 744 is similar to the nearby cluster Abell 1060.

Kurtz, M. J.↗