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At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

The Information Content of Discrete Functions and Their Application in Genetic Data Analysis

The complex of central problems in data analysis consists of three components: (1) detecting the dependence of variables using quantitative measures, (2) defining the significance of these dependence measures, and (3) inferring the functional relationships among dependent variables. We have argued previously that an information theory approach allows separation of the detection problem from the inference of functional form problem. We approach here the third component of inferring functional forms based on information encoded in the functions. Here, we present here a direct method for classifying the functional forms of discrete functions of three variables represented in data sets. Discrete variables are frequently encountered in data analysis, both as the result of inherently categorical variables and from the binning of continuous numerical variables into discrete alphabets of values. The fundamental question of how much information is contained in a given function is answered for these discrete functions, and their surprisingly complex relationships are illustrated. The all-important effect of noise on the inference of function classes is found to be highly heterogeneous and reveals some unexpected patterns. We apply this classification approach to an important area of biological data analysis—that of inference of genetic interactions. Genetic analysis provides a rich source of real and complex biological data analysis problems, and our general methods provide an analytical basis and tools for characterizing genetic problems and for analyzing genetic data. Finally, we illustrate the functional description and the classes of a number of common genetic interaction modes and also show how different modes vary widely in their sensitivity to noise.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

A Combined Density Functional Theory and Monte Carlo Investigation of the Competitive Adsorption of Atomic Oxygen and Chlorine to the Ni (111) Surface

Designing the next generation of corrosion resistant alloys will rely, in part, on developing a better understanding of how to favor the formation of protective surface oxide films in chemically aggressive environments. In this work, we examined the early stages of oxygen adsorption on Ni (111) in the presence of chloride, a known corrosive agent. The analysis was accomplished from first principles via the construction of a database of density functional theory (DFT) calculations which was then used to fit a cluster expansion model Hamiltonian. DFT calculations showed that the face centered cubic (fcc) sites were most stable for adsorption of both chloride and oxygen in agreement with the literature. Hence, only adsorption to the fcc sites was considered in the cluster expansion and the DFT database. The potential function was constructed with the aid of a genetic algorithm (GA) which helped with the selection of appropriate clusters from a candidate pool of figures. The potential function that was developed contained a total of 50 coupled (i.e. Cl-O) and non-coupled (i.e. Cl-Cl and O-O) clusters and was reasonably good at predicting DFT results with a leave-one-out cross validation score of 28.6 meV/site. The potential function was then used to perform a systematic and efficient calculation of the adsorption isotherms of oxygen and chloride at 300 K. It was observed that relatively large chloride chemical potentials were required to displace adsorbed oxygen. Furthermore, the chloride adsorption isotherms indicated a rapid shift between 0.6 ML and 1 ML. Here, this transition was explained by the need for a large chloride chemical potential to overcome the repulsive forces between the chloride adatoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Polyimides containing pendent siloxane groups

The incorporation of siloxane units into the backbone of aromatic polyimides has been shown to impart certain advantages over the unmodified polyimides. These include enhanced solubility, lower moisture adsorption, lower dielectric constant, improved toughness and surface modification. Also, when exposed to an atomic oxygen environment these materials form an in-situ silicate (SiO2) surface coating which protects the underlying material from further erosion. These unique advantages make polyimide-siloxanes useful in a variety of electronic and aerospace applications. As part of an effort on high performance polymeric materials for potential aerospace applications, polyimides containing pendent siloxane groups are under study. These materials were prepared by reacting a functionalized siloxane compound with polyimides containing benzhydrol groups. Thin films of the polymers exhibited glass transition temperatures ranging from 167 to 235 C. Tensile strengths and moduli measured at 23 C ranged from 11 to 14 ksi and 250 to 450 ksi, respectively. The dielectric constant was lowered substantially from that of the unmodified polyimide.

Connell, John W.↗
NASA NTRS1993

Performance of high-recovery recycling reverse osmosis with wash water

Inclusion of a recycling loop for partially-desalted water from second-stage reverse-osmosis permeate has been shown useful for achieving high-recovery at moderate applied pressures. This approach has now been applied to simulated wash waters, to obtain data on retention by the membranes of solutes in a mixture comparable to anticipated spacecraft hygiene wastewaters, and to generate an estimate of the maximum concentration that can be expected without causing membrane fouling. A first experiment set provides selectivity information from a single membrane and an Igepon detergent, as a function of final concentration. A reject concentration of 3.1% Total Organic Carbon has been reached, at a pressure of 1.4 Mega Pascals, without membrane fouling. Further experiments have generated selectivity values for the recycle configuration from two washwater simulations, as a function of applied pump pressure. Reverse osmosis removal has also been tested for washwater containing detergent formulated for plant growth compatibility (containing nitrogen, phosphorous and potassium functional groups.)

Herrmann, Cal C.↗
DOE OSTI2026

Phycocyanobilin biosynthesis in Galdieria sulphuraria requires isomerization of phycoerythrobilin synthesized by bilin reductases

Phycobiliproteins are essential components of the light-harvesting antennae in cyanobacteria and red algae, requiring covalently bound open-chain tetrapyrrole chromophores (bilins) for proper function. In the red alga Galdieria sulphuraria , the primary chromophore is phycocyanobilin (PCB), despite the apparent presence of only biosynthetic genes for phycoerythrobilin (PEB) biosynthesis (PEBA and PEBB). This observation suggests the presence of an alternative, atypical biosynthetic pathway for PCB. In this study, we confirmed the presence of PEB:PCB isomerase activity in an enriched protein fraction from G. sulphuraria . To further investigate this unusual pathway, we combined in silico analyses with biochemical assays. Phylogenetic analyses confirmed the placement of the G. sulphuraria ferredoxin-dependent bilin reductases within the PEBA and PEBB lineages, typically associated with PEB synthesis, whereas the related red alga Cyanidioschyzon merolae was found to contain only PCYA. This gene distribution presents a functional paradox. G. sulphuraria harbors PEB biosynthesis genes but no detectable PEB chromophores and lacks known PCB-synthesizing enzymes despite containing PCB. Functional characterization of recombinant GsPEBA (G. sulphuraria PEBA) and GsPEBB ( G. sulphuraria PEBB) confirmed their roles in PEB synthesis, demonstrating that these enzymes have not evolved to synthesize PCB or act as isomerases despite their phylogenetic placement. In contrast, Cm PCYA ( C. merolae PCYA) catalyzed direct PCB formation from biliverdin. Together, these findings reveal an atypical isomerase-based pathway for PCB biosynthesis in G. sulphuraria , expanding our understanding of bilin metabolism and providing new insight into the evolutionary flexibility of photosynthetic pigment biosynthesis in Rhodophyta.

14 SOLAR ENERGY↗
DOE OSTI2022

Oil and water resistant low adhesion surface treatment and coatings

A novel omniphobic surface coating is disclosed that provides both high oil-repellency and high-water repellency to the coated surface. The coating may contain perfluoropolyether (PFPE) or a similar fluorinated or perfluorinated polymer, as well as a hardener and a catalyst. One or more surfactants or viscosifiers may also be added. Further, the coating may contain one or more functional additives, including, but not limited to, coloring agents, anti-corrosive agents, anti-fouling agents, water-repellent agents, and/or oil-repellent agents. Methods for formulating the novel omniphobic surface coating are also described. Such methods include preparing a first part of the coating, which may contain, at minimum, a polymer such as PFPE or a similar fluorinated or perfluorinated polymer, and a suitable solvent; preparing a second part of the coating, which is a water-free system that may contain, at minimum, a hardener and a catalyst; and combining the first part and the second part together.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Impact of Polymer Electrolyte Membrane Degradation Products on Oxygen Reduction Reaction Activity for Platinum Electrocatalysts

The impact of model membrane degradation compounds on the relevant electrochemical parameters for the oxygen reduction reaction (i.e. electrochemical surface area and catalytic activity), was studied for both polycrystalline Pt and carbon supported Pt electrocatalysts. Model compounds, representing previously published, experimentally determined polymer electrolyte membrane degradation products, were in the form of perfluorinated organic acids that contained combinations of carboxylic and/or sulfonic acid functionality. Perfluorinated carboxylic acids of carbon chain length C1 – C6 were found to have an impact on electrochemical surface area (ECA). The longest chain length acid also hindered the observed oxygen reduction reaction (ORR) performance, resulting in a 17% loss in kinetic current (determined at 0.9 V). Model compounds containing sulfonic acid functional groups alone did not show an effect on Pt ECA or ORR activity. Lastly, greater than a 44% loss in ORR activity at 0.9V was observed for diacid model compounds DA-Naf (perfluoro(2-methyl-3-oxa-5-sulfonic pentanoic) acid) and DA-3M (perfluoro(4-sulfonic butanoic) acid), which contained both sulfonic and carboxylic acid functionalities.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2019

Multifunctional curing agents and their use in improving strength of composites containing carbon fibers embedded in polymeric matrix

A functionalized carbon fiber having covalently bound on its surface a sizing agent containing epoxy groups, at least some of which are engaged in covalent bonds with crosslinking molecules, wherein each of said crosslinking molecules possesses at least two epoxy-reactive groups and at least one free functional group reactive with functional groups of a polymer matrix in which the carbon fiber is to be incorporated, wherein at least a portion of said crosslinking molecules are engaged, via at least two of their epoxy-reactive groups, in crosslinking bonds between at least two epoxy groups of the sizing agent. Composites comprised of these functionalized carbon fibers embedded in a polymeric matrix are also described. Methods for producing the functionalized carbon fibers and composites thereof are also described.

Vautard, Frederic↗
DOE OSTI2024

Phase Selection Rules of Multi‐Principal Element Alloys

Abstract Computational prediction of phase stability of multi‐principal element alloys (MPEAs) holds a lot of promise for rapid exploration of the enormous design space and autonomous discovery of superior structural and functional properties. Regardless of many plausible works that rely on phenomenological theory and machine learning, precise prediction is still limited by insufficient data and the lack of interpretability of some machine learning algorithms, e.g., convolutional neural network. In this work, a comprehensive approach is presented, encompassing the development of a complete dataset that contains 72 387 density functional theory calculations, as well as a predictive global phenomenological descriptor. The phase selection descriptor, based on atomic electronegativity and valence electron concentration, significantly outperforms the widely used valence electron concentration, excelling in both accuracy (with an f1 score of 63% compared to 47%) and its ability to predict the HCP phase (0.48 recall compared to 0). The comprehensive data mining on the global design space of 61 425 quaternary MPEAs made from 28 possible metals, together with the phenomenological theory and physical interpretation, will set up a solid computational science foundation for data‐driven exploration of MPEAs.

Chemistry↗
DOE OSTI2020

Leveraging Actinide Hydrolysis Chemistry for Targeted Th and U Separations using Amidoxime-Functionalized Poly(HIPE)s

Polymerized high internal phase emulsions (poly(HIPE)s) are porous polymer monoliths whose synthesis can easily be tailored to allow incorporation of functional units. In this work, nitrile containing poly(HIPE)s have been prepared with either acrylonitrile (AN) or 4-cyanostyrene (4CS) comonomers. Post-synthetic modification of these nitrile-containing poly(HIPE)s yields their corresponding amidoximated analogues, which were studied for actinide uptake. These amidoxime-functionalized, porous polymers were shown to adsorb 95 % Th4+ species from aqueous solution within 30 minutes. In contrast to other amidoxime containing polymers the uptake of UO22+ in these poly(HIPE)s is lower under similar conditions. A critical analysis of actinide separations and high-energy X-ray scattering data provides insight into the polymers’ selectivity, enabled by the uptake of multinuclear Th clusters.

actinides↗
NASA NTRS2010

Systems Engineering and Reusable Avionics

One concept for future space flights is to construct building blocks for a wide variety of avionics systems. Once a unit has served its original purpose, it can be removed from the original vehicle and reused in a similar or dissimilar function, depending on the function blocks the unit contains. For example: Once a lunar lander has reached the moon's surface, an engine controller for the Lunar Decent Module would be removed and used for a lunar rover motor control unit or for a Environmental Control Unit for a Lunar Habitat. This senior design project included the investigation of a wide range of functions of space vehicles and possible uses. Specifically, this includes: (1) Determining and specifying the basic functioning blocks of space vehicles. (2) Building and demonstrating a concept model. (3) Showing high reliability is maintained. The specific implementation of this senior design project included a large project team made up of Systems, Electrical, Computer, and Mechanical Engineers/Technologists. The efforts were made up of several sub-groups that each worked on a part of the entire project. The large size and complexity made this project one of the more difficult to manage and advise. Typical projects only have 3-4 students, but this project had 10 students from five different disciplines. This paper describes the difference of this large project compared to typical projects, and the challenges encountered. It also describes how the systems engineering approach was successfully implemented so that the students were able to meet nearly all of the project requirements.

Conrad, James M.↗
NASA NTRS2005

Human Systems Integration: Requirements and Functional Decomposition

This deliverable was intended as an input to the Access 5 Policy and Simulation Integrated Product Teams. This document contains high-level pilot functionality for operations in the National Airspace System above FL430. Based on the derived pilot functions the associated pilot information and control requirements are given.

Berson, Barry↗
DOE OSTI2019

Up to a Sign. The Insidious Effects of Energetically Inaccessible Conical Intersections on Unimolecular Reactions

It is well established that conical intersections play an essential role in nonadiabatic radiationless decay where their double-cone topography causes them to act as efficient funnels channeling wave packets from the upper to the lower adiabatic state. Until recently, little attention was paid to the effect of conical intersections on dynamics on the lower state, particularly when the total energy involved is significantly below that of the conical intersection seam. This energetic deficiency is routinely used as a sufficient condition to exclude consideration of excited states in ground state dynamics. In this account, we show that, this energy criterion notwithstanding, energy inaccessible conical intersections can and do exert significant influence on lower state dynamics. The origin of this influence is the geometric phase, a signature property of conical intersections, which is the fact that the real-valued electronic wave function changes sign when transported along a loop containing a conical intersection, making the wave function double-valued. This geometric phase is permitted by an often neglected property of the real-valued adiabatic electronic wave function; namely, it is determined only up to an overall sign. Noting that in order to change sign a normalized, continuous function must go through zero, for loops of ever decreasing radii, demonstrating the need for an electronic degeneracy (intersection) to accompany the geometric phase. Since the total wave function must be single-valued a compensating geometry dependent phase needs to be included in the total electronic-nuclear wave function. This Account focuses on how this consequence of the geometric phase can modify nuclear dynamics energetically restricted to the lower state, including tunneling dynamics, in directly measurable ways, including significantly altering tunneling lifetimes, thus confounding the relation between measured lifetimes and barrier heights and widths, and/or completely changing product rotational distributions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1999

Linear Scaling Density Functional Calculations with Gaussian Orbitals

Recent advances in linear scaling algorithms that circumvent the computational bottlenecks of large-scale electronic structure simulations make it possible to carry out density functional calculations with Gaussian orbitals on molecules containing more than 1000 atoms and 15000 basis functions using current workstations and personal computers. This paper discusses the recent theoretical developments that have led to these advances and demonstrates in a series of benchmark calculations the present capabilities of state-of-the-art computational quantum chemistry programs for the prediction of molecular structure and properties.

Scuseria, Gustavo E.↗
NASA NTRS2005

A Quasi-3-D Theory for Impedance Eduction in Uniform Grazing Flow

A 2-D impedance eduction methodology is extended to quasi-3-D sound fields in uniform or shearing mean flow. We introduce a nonlocal, nonreflecting boundary condition to terminate the duct and then educe the impedance by minimizing an objective function. The introduction of a parallel, sparse, equation solver significantly reduces the wall clock time for educing the impedance when compared to that of the sequential band solver used in the 2-D methodology. The accuracy, efficiency, and robustness of the methodology is demonstrated using two examples. In the first example, we show that the method reproduces the known impedance of a ceramic tubular test liner. In the second example, we illustrate that the approach educes the impedance of a four-segment liner where the first, second, and fourth segments consist of a perforated face sheet bonded to honeycomb, and the third segment is a cut from the ceramic tubular test liner. The ability of the method to educe the impedances of multisegmented liners has the potential to significantly reduce the amount of time and cost required to determine the impedance of several uniform liners by allowing them to be placed in series in the test section and to educe the impedance of each segment using a single numerical experiment. Finally, we probe the objective function in great detail and show that it contains a single minimum. Thus, our objective function is ideal for use with local, inexpensive, gradient-based optimizers.

Watson, W. R.↗
DOE OSTI2025

Nitrogen- and oxygen-rich organic material indicative of polymerization in pre-aqueous cryochemistry on Bennu’s parent body

Nitrogen-containing organic compounds play key biological roles, and their identification in primitive astromaterials such as meteorites can shed light on the origin of life. However, meteorites are typically contaminated by uncontrolled exposure to Earth. Here we show that pristine samples returned from asteroid Bennu contain polymeric organics exceptionally rich in nitrogen and oxygen. These polymers contain a variety of functional groups including amines, amides, N-heterocycles, and aliphatic and aromatic hydrocarbons, among others. They are seen in a carbonaceous vein with mineral inclusions and in multilayered organic sheets. Their morphology and composition indicate formation from pre-aqueous N-rich precursors and later modification during aqueous alteration. These findings demonstrate that asteroids like Bennu contain complex nitrogen-rich organic phases formed by pre-aqueous and aqueous processes, and they expand the known inventory of potential prebiotic extraterrestrial compounds.

Sandford, Scott A↗