SEARCH · Engineering Papers

Results for “functional properties”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,531 records · Page 85

All sources NASA NTRS DOE OSTI

NASA NTRS1998

The Radio luminosity Function of Radio-Loud Quasars from the 7C Redshift Survey

We present a complete sample of 24 radio-loud quasars (RLQs) from the new 7C Redshift Survey. Every quasar with a low-frequency (151 MHz) radio flux-density S(sub 151) > 0.5 Jy in two regions of the sky covering 0.013 sr is included; 23 of these have sufficient extended flux to meet the selection criteria, 18 of these have steep radio spectra (hereafter denoted as SSQs). The key advantage of this sample over most samples of RLQs is the lack of an optical magnitude limit. By combining the 7C and 3CRR samples, we have investigated the properties of RLQs as a function of redshift z and radio luminosity L(sub 151). We derive the radio luminosity function (RLF) of RLQs and find that the data are well fitted by a single power-law with slope alpha(sub 1) = 1.9 +/- 0.1 (for H(sub 0) = 50 km/s.Mpc, OMEGA(sub M) = 1, OMEGA(sub DELTA) = 0). We find that there must be a break in the RLQ RLF at log(sub 10)(L(sub 151)/W Hz.sr) approximately < or = 27, in order for the models to be consistent with the 7C and 6C source counts. The z-dependence of the RLF follows a one-tailed gaussian which peaks at z = 1.7 +/- 0.2. We find no evidence for a decline in the co-moving space density of RLQs at higher redshifts. A positive correlation between the radio and optical luminosities of SSQs is observed, confirming a result of Serjeant. We are able to rule out this correlation being due to selection effects or biases in our combined sample. The radio-optical correlation and best-fit model RLF enable us to estimate the distribution of optical magnitudes of quasars in samples selected at low radio frequencies, We con- clude that for samples with S(sub 151) approximately < or = 1 Jy one must use optical data significantly deeper than the POSS-I limit (R approximately equal 20), in order to avoid severe incompleteness.

Willott, Chris J.↗

NASA NTRS1972

Spectral absorption coefficients of argon and silicon and spectral reflectivity of aluminum

A theoretical investigation was conducted to estimate the spectral properties of argon as a function of pressure, temperature, and wave number. The spectral characteristics of the argon buffer gas exert a strong influence on radiative energy transfer in the in-reactor test configuration of the nuclear light bulb engine. An existing computer program was modified and used to calculate the spectral absorption coefficients of argon at total pressures of 50, 100, 250, 500, 750 and 1000 atm in the temperature interval between 1000 and 30,000 K. At each pressure and temperature, spectral properties were calculated for forty-seven wave numbers in the interval between 1000 and 1,000,000 cm/1. Estimates of the spectral absorption coefficients of silicon were made as part of an evaluation of silicon vapor as a possible buffer-gas seeding agent for the reference nuclear light bulb engine. Existing cross-section data were used to calculate the spectral characteristics of silicon at twenty-four temperatures in the interval between 2000 and 10,000 K.

Krascella, N. L.↗

DOE OSTI2021

Cytochrome Nanowire XRD

Microbial metabolism plays an important role in the global cycling of carbon, nutrients, and metals. Recent discovery of microorganisms sharing energy using direct electrical connections might represent a prominent strategy by which anaerobic microorganisms interact with the diversity of environments. The purpose of the proposed research is to apply these newly developed principles of electron exchange in microbial communities to the study of biogeochemical cycling in climate and subsurface systems. Previous studies revealed that soil bacteria Geobacter sulfurreducens produce conductive pili nanofilaments that facilitate long-range electron transport to extracellular electron acceptors and other cells. This discovery has already transformed our understanding of the function of microbial communities in diverse environments, making basic contributions to microbial ecology and helping to improve practical applications such as increasing current output of microbial fuel cells and enhancing the conversion of organic waste to methane. Microbial electron exchange via pili may also contribute to methane production in terrestrial environments that are major sources of atmospheric methane. However, the mechanism of electron transport through pili is not well understood. Initial studies have suggested that pili exhibit metallic-like conductivity similar to conducting polymer polyaniline. However, these studies were limited to electrical measurements. X-ray diffraction studies have suggested that aromatic amino acids tyrosine and phenylalanine are closely packed in pili. But these studies used homology modeling to predict the pilus assembly and information about the number of monomers in each pilus assembly unit and their organization are still lacking. The central hypothesis of this proposal is aromatics in pili enable intermolecular electron delocalization due to pi-stacking that can give rise to metallic-like conductivity. By analyzing pili structure using infrared scattering-scanning near field optical microscope (IR s-SNOM) and combining with solution NMR, Focused Ion Beam (FIB and computational capabilities, this work will provide comprehensive understanding of the conduction mechanism from a structure-function perspective. The specific aims are: 1) With infrared scattering scanning near field optical microscope (IR s-SNOM), image the organization and density of pilin monomers and pH-induced conformational changes in a pilus filament. 2) With solution NMR, resolve pH-induced structural changes in the pilin monomer. 3) Using Focused Ion Beam (FIB), draw electrodes on single pili to measure their conductivity. 4) With computational modeling using the NWChem, simulate the effect of environment on the electronic properties of pili as a function of pH. The proposed work will gain the nanoscale insight into the structure of the pili, as the basis for understanding interspecies electrical communications. The improved understanding will be harnessed to accelerate bioenergy production and bioremediation using pili as well as for predictive modeling of carbon cycling in diverse environments to reach the central goals of DOE-BER to develop sustainable energy sources, regulate the contaminants in the subsurface and understand the effects of greenhouse gas emissions on biosphere. The proposed studies will provide design principles for engineering of electrical interactions among these communities by manipulating the amino acid composition of pili. Moreover, these studies will identify the forces that maintain the function of these communities in the face of environmental perturbation. Therefore, these studies will help to address the need "to incorporate process understanding of biogeochemical cycling into a scalable hierarchy of predictive capabilities" specified in EMSL's Science Themes.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Compositional effects on cure kinetics, mechanical properties and printability of dual-cure epoxy/acrylate resins for DIW additive manufacturing

Interest in 3D printing of thermoset resins has increased significantly in recent years. One approach to additive manufacturing of thermoset resins is printing dual-cure resins with direct ink write (DIW). Dual-cure resins are multi-component resins which employ an in situ curable constituent to enable net-shape fabrication while a second constituent and cure mechanism contribute to the final mechanical properties of the printed materials. In this work, the cure kinetics, green strength, printability, and print fidelity of dual-cure epoxy/acrylate thermoset resins are investigated. Resin properties are evaluated as a function of acrylate concentration and in situ UV exposure conditions. The acrylate cure kinetics are probed using photo-differential scanning calorimetry and the impacts of resin composition and UV cure profile on the acrylate extent of conversion are presented. Continuous and pulsed UV cure profiles are shown to affect total conversion due to variances in radical efficiency at different UV intensities and acrylate concentrations. The effects of acrylate concentration on the kinetics of the epoxy thermal cure and the final mechanical properties are also investigated using dynamic mechanical analysis and three-point bend measurements. The glass transition temperature is dependent on formulation, with increasing acrylate content decreasing the T g . However, the room temperature shear moduli, flexural moduli, strength, strain-to-failure, and toughness values are relatively independent of resin composition. The similarity of the final properties allows for greater flexibility in resin formulation and in situ cure parameters, which can enable the printing of complex parts that require high green strength. We found that the in situ UV print intensities and exposure profiles that are necessary to achieve the best print quality are not, in most cases, the conditions that maximize conversion of the acrylate network. Lastly, this highlights the importance of developing optimized resin compositions which enable complete cure of the acrylate network by promoting acrylate dark cure or thermal cure.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Cleavable Strand‐Fusing Cross‐Linkers as Additives for Chemically Deconstructable Thermosets with Preserved Thermomechanical Properties

Abstract Permanently cross‐linked polymer networks—thermosets—are often difficult to chemically deconstruct. The installation of cleavable bonds into the strands of thermosets using cleavable comonomers as additives can facilitate thermoset deconstruction without replacement of permanent cross‐links, but such monomers can lead to reduced thermomechanical properties and require high loadings to function effectively, motivating the design of new and optimal cleavable additives. Here, we introduce “strand‐fusing cross‐linkers” (SFCs), which fuse two network strands via a four‐way cleavable cross‐link. SFCs enable deconstruction of model polydicyclopentadiene (pDCPD) thermosets with as little as one‐fifth of the molar loading needed to achieve deconstruction using traditional cleavable comonomers. SFCs function under traditional oven curing as well as low‐energy frontal ring‐opening metathesis polymerization (FROMP) conditions and lead to improved thermomechanical properties, for example, glass transition temperatures, compared to prior cleavable comonomer designs. This work motivates the development of increasingly improved cleavable additives to enable thermoset deconstruction without compromising material performance.

Zhang, Shuyi [Department of Chemistry Massachusett↗

DOE OSTI2025

Cleavable Strand‐Fusing Cross‐Linkers as Additives for Chemically Deconstructable Thermosets with Preserved Thermomechanical Properties

Zhang, Shuyi [Department of Chemistry Massachusett↗

DOE OSTI2021

Electronic, magnetic, and optical properties of bulk and (1 1 1)-surfaces of CoMnZnSi quaternary Heusler alloy

The structural stability, electronic structure, and magnetic and optical properties of CoMnZnSi quaternary Heusler alloy (QHA) in the bulk and (1 1 1)-slab forms have been investigated by performing density functional theory (DFT) calculations. Formation and cohesive energies, and elastic constants confirm that the bulk CoMnZnSi is chemically and mechanically stable at an equilibrium lattice parameter of 5.81 Å. The calculated elastic constants also indicate that this QHA has ductile and anisotropic features. We investigate and discuss the bonding behavior from charge density distribution and density of states. Furthermore, these calculations in the bulk phase show a perfect half-metallic behavior with an integer value of magnetic moment (4 µB) and a large spin-flip gap of 0.39 eV. On the other hand, the Co (1 1 1) and Si (1 1 1)-slabs exhibit semi-metallic nature at the Fermi level. These results indicate that CoMnZnSi qualifies for spintronic applications. In the bulk and Co (1 1 1), Zn (1 1 1), and Si (1 1 1)-surfaces, the magnetic moment of Co and Mn atoms are ferromagnetically aligned, while the ferrimagnetic alignment of Co with Mn has been found in Mn (1 1 1)-surface. We also investigate the optimal conductivity, dielectric functions, reflectivity, absorption coefficient, refractive index, and loss function to understand the underlying optical properties of this alloy.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Quasimolecular 𝐽 tet = 3/2 Moments in the Cluster Mott Insulator GaTa 4 ⁢Se 8

Quasimolecular orbitals in cluster Mott insulators provide a route to tailor exchange interactions, which may yield novel quantum phases of matter. Here, we demonstrate the cluster Mott character of the lacunar spinel GaTa 4 Se 8 using resonant inelastic x-ray scattering (RIXS) at the Ta L 3 edge. Electrons are fully delocalized over Ta 4 tetrahedra, forming quasimolecular J tet = 3/2 moments. The modulation of the RIXS intensity as function of the transferred momentum q allows us to determine the cluster wave function, which depends on competing intracluster hopping terms that mix states with different character. This mixed wave function is decisive for the macroscopic properties since it affects intercluster hopping and exchange interactions and furthermore renormalizes the effective spin-orbit coupling constant. The versatile wave function, tunable via intracluster hopping, opens a new perspective on the large family of lacunar spinels and cluster Mott insulators in general.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1991

Properties of dust and clouds in the Mars atmosphere: Analysis of Viking IRTM emission phase function sequences

An analysis of emission-phase-function (EPF) observations from the Viking Orbiter Infrared Thermal Mapper (IRTM) yields a wide variety of results regarding dust and cloud scattering in the Mars atmosphere and atmospheric-corrected albedos for the surface of Mars. A multiple scattering radiative transfer model incorporating a bidirectional phase function for the surface and atmospheric scattering by dust and clouds is used to derive surface albedos and dust and ice optical properties and optical depths for these various conditions on Mars.

Clancy, R. T.↗

DOE OSTI2022

MOF-enabled confinement and related effects for chemical catalyst presentation and utilization

A defining characteristic of nearly all catalytically functional MOFs is uniform, molecular-scale porosity. MOF pores, linkers and nodes that define them, help regulate reactant and product transport, catalyst siting, catalyst accessibility, catalyst stability, catalyst activity, co-catalyst proximity, composition of the chemical environment at and beyond the catalytic active site, chemical intermediate and transition-state conformations, thermodynamic affinity of molecular guests for MOF interior sites, framework charge and density of charge-compensating ions, pore hydrophobicity/hydrophilicity, pore and channel rigidity vs. flexibility, and other features and properties. Collectively and individually, these properties help define overall catalyst functional behaviour. Here, this review focuses on how porous, catalyst-containing MOFs capitalize on molecular-scale confinement, containment, isolation, environment modulation, energy delivery, and mobility to accomplish desired chemical transformations with potentially superior selectivity or other efficacy, especially in comparison to catalysts in homogeneous solution environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Electronic Structures and Magnetism of Zr-, Th-, and U-based Metal-Organic Frameworks (MOFs) by Density Functional Theory

Metal-organic frameworks (MOFs) have recently gained wide interest as candidate materials for nuclear waste immobilization. While the fundamental thermodynamic properties, such as the substitution energies determine the favorability of radionuclide sequestration by utilization of a MOF matrix, the studies of MOF electronic structure reveal the role of d-, and/or f-electrons on changes in physical properties of actinide-containing materials. We use density functional theory (DFT) calculations to investigate the electronic structures of Zr-, Th-, and U-MOFs, including their electronic band structures and, where appropriate, their magnetic properties. We employ various DFT methods including DFT+U, collinear spin-polarization, spin-orbit coupling, and different flavors of exchange-correlation functionals to assess the robustness to the specific exchange-correlation functional. Unlike the Zr-, and Th-MOFs, the U-MOF is found to be sensitive to electron localization and spin; hence we explore the magnetic structure of the U-MOF in further detail.

Metal-Organic Framework, MOF, Actinides, DFT↗

DOE OSTI2024

Mechanical Properties of a Solvated Biomolecule: RGD (1FUV) Peptide

The mechanical properties of proteins/peptides play an essential role in their functionalities and implications, as well as their structure and dynamic properties. Understanding mechanical properties is pivotal to our knowledge of protein folding and the molecular basis of diverse cellular processes. Herein, we present a computational approach using ab initio quantum mechanical calculations to determine the mechanical properties—such as bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio—of a solvated Arg-Gly-Asp (RGD) peptide model. Since this peptide serves as the RGD-directed integrin recognition site and may participate in cellular adhesion, it is considered a promising small peptide for medicinal applications. This successful approach paves the way for investigating larger and more complex biomolecules.

Biochemistry & Molecular Biology↗

NASA NTRS1968

Real fluid properties of normal and parahydrogen

Computer program calculates the real fluid properties of normal or parahydrogen using a library of single function calls without initial estimates. Accurate transport and thermodynamic properties of molecular hydrogen are needed for advanced propulsion systems.

Goldberg, F. N.↗

NASA NTRS1989

Pdf - Transport equations for chemically reacting flows

The closure problem for the transport equations for pdf and the characteristic functions of turbulent, chemically reacting flows is addressed. The properties of the linear and closed equations for the characteristic functional for Eulerian and Lagrangian variables are established, and the closure problem for the finite-dimensional case is discussed for pdf and characteristic functions. It is shown that the closure for the scalar dissipation term in the pdf equation developed by Dopazo (1979) and Kollmann et al. (1982) results in a single integral, in contrast to the pdf, where double integration is required. Some recent results using pdf methods obtained for turbulent flows with combustion, including effects of chemical nonequilibrium, are discussed.

Kollmann, W.↗

DOE OSTI2023

A review on experimentally observed mechanical and microstructural characteristics of interfaces in multi-material laser powder bed fusion

Additive manufacturing (AM) is a revolutionary technology. One of the key AM categories, metal powder-based fusion processes, has many advantages compared to conventional methods for fabricating structural materials, such as permitting increased geometric complexity. While single material metal powder AM has advanced significantly in the past decade, multi-material AM is gradually attracting more attention owing to the recent breakthrough in multi-material feedstock delivery and the growing interest of fabricating functionally graded components. Multi-material AM offers an alternative route for applications that require location dependent material properties and high geometrical complexity. The AM community has invented several ways to achieve compositional gradients and discrete boundaries in two and three dimensions using mechanical spreading, nozzle-based, electrophotographic, and hybrid techniques. This article reviews the current state of laser powder bed fusion based multi-material AM of metals with focuses on the characteristics of the material interface as well as the properties and performance of the AM built functionally graded materials. We show the common challenges and issues related to material transitions, such as defects, segregation, phase separation, and the efficacy of some potential solutions including material and process optimizations. Additionally, this study evaluates the applicability and limitations of the existing testing standards and methods for measuring mechanical performance of functionally graded materials. Finally, we discuss mechanical testing development opportunities, which can help multi-material AM move towards higher technological maturity. In general, we find that the link between gradient microstructure and mechanical properties is not well understood or studied and suggest several mechanical tests that may better inform this knowledge gap.

42 ENGINEERING↗

DOE OSTI2022

Hidden Local Symmetry Breaking in a Kagome-Lattice Magnetic Weyl Semimetal

Exploring the relationship between intriguing physical properties and structural complexity is a central topic in studying modern functional materials. Co 3 Sn 2 S 2 , a newly discovered kagome-lattice magnetic Weyl semimetal, has triggered intense interest owing to the intimate coupling between topological semimetallic states and peculiar magnetic properties. However, the origins of the magnetic phase separation and spin glass state below T C in this ordered compound are two unresolved yet important puzzles in understanding its magnetism. Here, we report the discovery of local symmetry breaking surprisingly co-emerges with the onset of ferromagnetic order in Co 3 Sn 2 S 2 , by a combined use of neutron total scattering and half-polarized neutron diffraction. An anisotropic distortion of the cobalt kagome lattice at the atomic/nano level is also found, with distinct distortion directions among the two Co1 and four Co2 atoms. The mismatch of local and average symmetries occurs below T C , indicating that Co 3 Sn 2 S 2 evolves to an intrinsically lattice disordered system when the ferromagnetic order is established. The local symmetry breaking with intrinsic lattice disorder provides new understanding of the puzzling magnetic properties. Our density functional theory (DFT) calculation indicates that the local symmetry breaking is expected to reorient local ferromagnetic moments, unveiling the existence of the ferromagnetic instability associated with the lattice instability. Furthermore, DFT calculation unveils that the local symmetry breaking could affect the Weyl property by breaking the mirror plane. In conclusion, our findings highlight the fundamentally important role that the local symmetry breaking plays in advancing our understanding on the magnetic and topological properties in Co 3 Sn 2 S 2 , which may draw attention to explore the overlooked local symmetry breaking in Co 3 Sn 2 S 2 , its derivatives and more broadly in other topological Dirac/Weyl semimetals and kagome-lattice magnets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2003

Probabilistic Aeroelastic Analysis Developed for Turbomachinery Components

Aeroelastic analyses for advanced turbomachines are being developed for use at the NASA Glenn Research Center and industry. However, these analyses at present are used for turbomachinery design with uncertainties accounted for by using safety factors. This approach may lead to overly conservative designs, thereby reducing the potential of designing higher efficiency engines. An integration of the deterministic aeroelastic analysis methods with probabilistic analysis methods offers the potential to design efficient engines with fewer aeroelastic problems and to make a quantum leap toward designing safe reliable engines. In this research, probabilistic analysis is integrated with aeroelastic analysis: (1) to determine the parameters that most affect the aeroelastic characteristics (forced response and stability) of a turbomachine component such as a fan, compressor, or turbine and (2) to give the acceptable standard deviation on the design parameters for an aeroelastically stable system. The approach taken is to combine the aeroelastic analysis of the MISER (MIStuned Engine Response) code with the FPI (fast probability integration) code. The role of MISER is to provide the functional relationships that tie the structural and aerodynamic parameters (the primitive variables) to the forced response amplitudes and stability eigenvalues (the response properties). The role of FPI is to perform probabilistic analyses by utilizing the response properties generated by MISER. The results are a probability density function for the response properties. The probabilistic sensitivities of the response variables to uncertainty in primitive variables are obtained as a byproduct of the FPI technique. The combined analysis of aeroelastic and probabilistic analysis is applied to a 12-bladed cascade vibrating in bending and torsion. Out of the total 11 design parameters, 6 are considered as having probabilistic variation. The six parameters are space-to-chord ratio (SBYC), stagger angle (GAMA), elastic axis (ELAXS), Mach number (MACH), mass ratio (MASSR), and frequency ratio (WHWB). The cascade is considered to be in subsonic flow with Mach 0.7. The results of the probabilistic aeroelastic analysis are the probability density function of predicted aerodynamic damping and frequency for flutter and the response amplitudes for forced response.

Reddy, T. S. R.↗

NASA NTRS1976

Vector wind and vector wind shear models 0 to 27 km altitude for Cape Kennedy, Florida, and Vandenberg AFB, California

The techniques are presented to derive several statistical wind models. The techniques are from the properties of the multivariate normal probability function. Assuming that the winds can be considered as bivariate normally distributed, then (1) the wind components and conditional wind components are univariate normally distributed, (2) the wind speed is Rayleigh distributed, (3) the conditional distribution of wind speed given a wind direction is Rayleigh distributed, and (4) the frequency of wind direction can be derived. All of these distributions are derived from the 5-sample parameter of wind for the bivariate normal distribution. By further assuming that the winds at two altitudes are quadravariate normally distributed, then the vector wind shear is bivariate normally distributed and the modulus of the vector wind shear is Rayleigh distributed. The conditional probability of wind component shears given a wind component is normally distributed. Examples of these and other properties of the multivariate normal probability distribution function as applied to Cape Kennedy, Florida, and Vandenberg AFB, California, wind data samples are given. A technique to develop a synthetic vector wind profile model of interest to aerospace vehicle applications is presented.

Smith, O. E.↗