SEARCH · Search NASA

Results for “functional groups”

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 415 records · Page 23

All sources NASA NTRS DOE OSTI

NASA NTRS1998

Single photon infrared emission spectroscopy: a study of IR emission from UV laser excited PAHs between 3 and 15 micrometers

Single-photon infrared emission spectroscopy (SPIRES) has been used to measure emission spectra from polycyclic aromatic hydrocarbons (PAHs). A supersonic free-jet expansion has been used to provide emission spectra of rotationally cold and vibrationally excited naphthalene and benzene. Under these conditions, the observed width of the 3.3-micrometers (C-H stretch) band resembles the bandwidths observed in experiments in which emission is observed from naphthalene with higher rotational energy. To obtain complete coverage of IR wavelengths relevant to the unidentified infrared bands (UIRs), UV laser-induced desorption was used to generate gas-phase highly excited PAHs. Lorentzian band shapes were convoluted with the monochromator-slit function in order to determine the widths of PAH emission bands under astrophysically relevant conditions. Bandwidths were also extracted from bands consisting of multiple normal modes blended together. These parameters are grouped according to the functional groups mostly involved in the vibration, and mean bandwidths are obtained. These bandwidths are larger than the widths of the corresponding UIR bands. However, when the comparison is limited to the largest PAHs studied, the bandwidths are slightly smaller than the corresponding UIR bands. These parameters can be used to model emission spectra from PAH cations and cations of larger PAHs, which are better candidate carriers of the UIRs.

Non-NASA Center↗

DOE OSTI2024

Exploring the Structural Behavior of Hydrophilic Diglycolamide Complexes with the Lanthanides and Actinides

In the ongoing effort to meet the anticipated rise in energy demand while maintaining the full-scale abandonment of natural gas and coal, a substantial shift in our considerations of green energy is required through the wider adoption of nuclear power. However, the advantages of nuclear power are hindered by the challenges of safely managing nuclear waste. Hydrophilic diglycolamides (DGA) ligands have been explored for use as stripping agents in various lanthanide and actinide partitioning processes. Additionally, the separation of lanthanide fission products and transplutonic actinides can serve multifaceted advantages in that the separation neutron poisoning rare earth element (REE) fission products from minor actinides from used nuclear fuel (UNF) can be mutually beneficial to the fundamental research behind REE separations and UNF separations. With this in mind, understanding the bonding differences between the Ln3+ and An3+ ions as a function of DGA structure, such as varying the alkyl groups on each of the amide functional groups, has an influence on the molecule’s selectivity and solubility and whose changes in molecular architecture also impact the radiolytic behavior of these molecules. As such, crystal structures of (Y3+, La-Lu3+, excl. Pm, Pu3+/4+, Am3+, Bk3+, and Cf3+) with hydrophilic diglycolamides show the systematic progression, and changes in coordination habits, as a function of a f-element ions. These coordination complexes see a consistent decrease in bond lengths and changes in the coordination environment while traversing across the f-elements, owing to the effects of the lanthanide contraction as well as local geometry around the metal centers. Direct comparisons of lanthanide with actinide DGA structures display both striking similarities in coordination with earlier actinides of Pu and Am, while later actinides of Bk and Cf display a complete breakdown of these observed trends. This work has also presented the rare opportunity to study homoleptic DGA compounds across multiple oxidation states have provided insight into their nuanced differences in structural chemistry.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

NASA NTRS2001

Electronic and Mechanical Properties of Hydrogen Functionalized Carbon Nanotubes

We examined the electronic and mechanical properties of hydrogen functionalized carbon nanotubes. The functionalization pattern covers two extreme groups. One group has randomly selected functionalization sites including one to twenty percent of the carbon atoms. The other group has regularly patterned functional sites parallel to the tube axis. Metallic, small-gap semiconducting and large-gap semiconducting carbon nanotubes are studied. The results reveal that the electronic properties of the tubes are very sensitive to the degree of functionalization, with even one percent functionalization being enough to render metallic tubes semiconducting. On the other hand, the mechanical properties, like tensile modulus, are much less sensitive to functionalization. For carbon nanotubes functionalized with specific patterns, the electric properties depends strongly on the nature of the functionalization pattern.

Yang, Liu↗

NASA NTRS2006

CAPRI: A Geometric Foundation for Computational Analysis and Design

CAPRI is a software building tool-kit that refers to two ideas; (1) A simplified, object-oriented, hierarchical view of a solid part integrating both geometry and topology definitions, and (2) programming access to this part or assembly and any attached data. A complete definition of the geometry and application programming interface can be found in the document CAPRI: Computational Analysis PRogramming Interface appended to this report. In summary the interface is subdivided into the following functional components: 1. Utility routines -- These routines include the initialization of CAPRI, loading CAD parts and querying the operational status as well as closing the system down. 2. Geometry data-base queries -- This group of functions allow all top level applications to figure out and get detailed information on any geometric component in the Volume definition. 3. Point queries -- These calls allow grid generators, or solvers doing node adaptation, to snap points directly onto geometric entities. 4. Calculated or geometrically derived queries -- These entry points calculate data from the geometry to aid in grid generation. 5. Boundary data routines -- This part of CAPRI allows general data to be attached to Boundaries so that the boundary conditions can be specified and stored within CAPRI s data-base. 6. Tag based routines -- This part of the API allows the specification of properties associated with either the Volume (material properties) or Boundary (surface properties) entities. 7. Geometry based interpolation routines -- This part of the API facilitates Multi-disciplinary coupling and allows zooming through Boundary Attachments. 8. Geometric creation and manipulation -- These calls facilitate constructing simple solid entities and perform the Boolean solid operations. Geometry constructed in this manner has the advantage that if the data is kept consistent with the CAD package, therefore a new design can be incorporated directly and is manufacturable. 9. Master Model access This addition to the API allows for the querying of the parameters and dimensions of the model. The feature tree is also exposed so it is easy to see where the parameters are applied. Calls exist to allow for the modification of the parameters and the suppression/unsuppression of nodes in the tree. Part regeneration is performed by a single API call and a new part becomes available within CAPRI (if the regeneration was successful). This is described in a separate document. Components 1-7 are considered the CAPRI base level reader.

Haimes, Robert↗

NASA NTRS2017

Feature Detection and Curve Fitting Using Fast Walsh Transforms for Shock Tracking: Applications

Walsh functions form an orthonormal basis set consisting of square waves. Square waves make the system well suited for detecting and representing functions with discontinuities. Given a uniform distribution of 2p cells on a one-dimensional element, it has been proven that the inner product of the Walsh Root function for group p with every polynomial of degree < or = (p - 1) across the element is identically zero. It has also been proven that the magnitude and location of a discontinuous jump, as represented by a Heaviside function, are explicitly identified by its Fast Walsh Transform (FWT) coefficients. These two proofs enable an algorithm that quickly provides a Weighted Least Squares fit to distributions across the element that include a discontinuity. The detection of a discontinuity enables analytic relations to locally describe its evolution and provide increased accuracy. Time accurate examples are provided for advection, Burgers equation, and Riemann problems (diaphragm burst) in closed tubes and de Laval nozzles. New algorithms to detect up to two C0 and/or C1 discontinuities within a single element are developed for application to the Riemann problem, in which a contact discontinuity and shock wave form after the diaphragm bursts.

Gnoffo, Peter A.↗

DOE OSTI2026

Towards determination of the strong coupling $α_s(m_Z)$ from four-flavor lattice QCD using the continuous $β$-function method

The precise value of the strong coupling $α_s(m_{Z})$ at the $Z$-boson mass $m_{Z}$ is essential for high-energy phenomenology and precision tests of quantum chromodynamics (QCD). We present the status of a program targeting a $\sim 0.3\%$ determination of $α_s(m_{Z})$ using the renormalization group $β$-function in the infinite volume gradient flow scheme based on lattice QCD simulations of degenerate four-flavor highly improved staggered quark (HISQ) ensembles. In particular, we analyze both tree-level cutoff effects and finite-mass effects. We also outline the next steps of the analysis, including the infinite-volume and continuum extrapolations required for a precise determination of $α_s(m_Z)$.

Mandlecha, Yash (ORCID:000000020587962X)↗

DOE OSTI2026

Towards determination of the strong coupling $α_s(m_Z)$ from four-flavor lattice QCD using the continuous $β$-function method

Mandlecha, Yash [Michigan State U.; Michigan State↗

NASA NTRS1984

Minimum-distance Problems in Protocol Design

Codes for use in personal computer file transfer as control characters, when only upper-case ASCII can be used to avoid dependence on unique machine features and promote portability. If ten control functions are needed, a number used in at least one protocol, a subset of ten upper-case ASCII characters with good distance properties is sought. The control functions form themselves naturally into three groups, one of two functions (ACK and NAK) and two of four. The aim is to make ACK and NAK as antipodal as possible (distance 6), make the distances within each of the other groups as large as possible (4), and otherwise have as few 2's in the distance table as possible, recognizing that only even distances can occur. The minimum and an assignment that attains the minimum are found. The code is essentially unique. The analogous problem for two groups of three control functions and one group of four is also solved.

Posner, E. C.↗

NASA NTRS2023

Leveraging Automated Fiber Placement Computer Aided Process Planning Framework for Defect Validation and Dynamic Layup Strategies

Process planning represents an essential stage of the Automated Fiber Placement (AFP) workflow. It develops useful and efficient machine processes based upon the working material, composite design, and manufacturing resources. The current state of process planning requires a high degree of interaction from the process planner and could greatly benefit from increased automation. Therefore, a list of key steps and functions are created to identify the more difficult and time-consuming phases of process planning. Additionally, a set of metrics must exist by which to evaluate the effectiveness of the manufactured laminate from the machine code created during the Process Planning stage. Layup strategies, in addition to dog ears, stagger shifts, steering constraints, and starting points, represented the group of functions labeled as process optimization and ranked the highest in terms of priority for automation. The laminates resulting from the selected parameters are evaluated through the occurrences of principal defect metrics such as fiber gaps, overlaps, angle deviation and steering violations. This document presents an automated software solution to the layup strategy and starting point selection phase of process planning. A series of ply scenarios are generated with variations of these ply parameters and evaluated according to a set of metrics entered by the Process Planner. These metrics are generated through use of the Analytical Hierarchy Process (AHP), where relative importance between each of the fiber features are defined. The ply scenarios are selected which reduce the overall fiber feature scores based on the defects the Process Planner wishes to minimize.

HiCAM↗

DOE OSTI2024

Specialization Restricts the Evolutionary Paths Available to Yeast Sugar Transporters

Functional innovation at the protein level is a key source of evolutionary novelties. The constraints on functional innovations are likely to be highly specific in different proteins, which are shaped by their unique histories and the extent of global epistasis that arises from their structures and biochemistries. These contextual nuances in the sequence–function relationship have implications both for a basic understanding of the evolutionary process and for engineering proteins with desirable properties. Here, we have investigated the molecular basis of novel function in a model member of an ancient, conserved, and biotechnologically relevant protein family. These Major Facilitator Superfamily sugar porters are a functionally diverse group of proteins that are thought to be highly plastic and evolvable. By dissecting a recent evolutionary innovation in an α-glucoside transporter from the yeast Saccharomyces eubayanus, we show that the ability to transport a novel substrate requires high-order interactions between many protein regions and numerous specific residues proximal to the transport channel. To reconcile the functional diversity of this family with the constrained evolution of this model protein, we generated new, state-of-the-art genome annotations for 332 Saccharomycotina yeast species spanning ~400 My of evolution. By integrating phylogenetic and phenotypic analyses across these species, we show that the model yeast α-glucoside transporters likely evolved from a multifunctional ancestor and became subfunctionalized. The accumulation of additive and epistatic substitutions likely entrenched this subfunction, which made the simultaneous acquisition of multiple interacting substitutions the only reasonably accessible path to novelty.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Understanding Redox Organic Behavior in Deep Eutectic Solvents: Considerations for Molecular Design

Electrolytes based on deep eutectic solvents (DESs) coupled with redox active organic molecules have shown potential as a versatile and energy dense electrochemical energy storage system. However, progress in these systems has been held back by a lack of understanding of the irregular behavior displayed when redox active organic molecules are transitioned from other solvent systems. In this work, the hydrogen bonding characteristics of a series of redox organic molecules were investigated through infrared spectroscopy and molecular modeling. New understanding of these interactions was then used to explain their electrochemical behavior in a DES electrolyte. A model was used to predict the behavior of new derivatives towards the design of an optimized redox organic-DES system. Hydrogen bonding between the redox molecules and the solvent was found to significantly shift the potential of a redox reaction more positive when a hydrogen bond forms at the redox active site. It was predicted that functionalizing a molecule with electron withdrawing groups to lower the electron density of the redox active functional group lowers the strength of the hydrogen bond and thus alleviates the undesirable potential shift. This hypothesis was demonstrated by the addition of nitro groups to fluorenones.

25 ENERGY STORAGE↗

NASA NTRS1988

MODIS information, data and control system (MIDACS) level 2 functional requirements

The MODIS Information, Data and Control System (MIDACS) Level 2 Functional Requirements Document establishes the functional requirements for MIDACS and provides a basis for the mutual understanding between the users and the designers of the EosDIS, including the requirements, operating environment, external interfaces, and development plan. In defining the requirements and scope of the system, this document describes how MIDACS will operate as an element of the EOS within the EosDIS environment. This version of the Level 2 Requirements Document follows an earlier release of a preliminary draft version. The sections on functional and performance requirements do not yet fully represent the requirements of the data system needed to achieve the scientific objectives of the MODIS instruments and science teams. Indeed, the team members have not yet been selected and the team has not yet been formed; however, it has been possible to identify many relevant requirements based on the present concept of EosDIS and through interviews and meetings with key members of the scientific community. These requirements have been grouped by functional component of the data system, and by function within each component. These requirements have been merged with the complete set of Level 1 and Level 2 context diagrams, data flow diagrams, and data dictionary.

Han, D.↗

NASA NTRS1994

Mission planning and scheduling concept for the Advanced X-ray Astrophysics Facility (AXAF)

Projected for launch in the latter part of 1998, the Advanced X-ray Astrophysics Facility (AXAF), the third satellite in the Great Observatory series, promises to dramatically open the x-ray sky as the Hubble and Compton observatories have done in their respective realms. Unlike its companions, however, AXAF will be placed in a high altitude, highly elliptical orbit (10,000 x 100,000 km), and will therefore be subject to its own unique environment, spacecraft and science instrument constraints and communication network interactions. In support of this mission, ground operations personnel have embarked on the development of the AXAF Offline System (OFLS), a body of software divided into four basic functional elements: (1) Mission Planning and Scheduling, (2) Command Management, (3) Altitude Determination and Sensor Calibration and (4) Spacecraft Support and Engineering Analysis. This paper presents an overview concept for one of these major elements, the Mission Planning and Scheduling subsystem (MPS). The derivation of this concept is described in terms of requirements driven by spacecraft and science instrument characteristics, orbital environment and ground system capabilities. The flowdown of these requirements through the systems analysis process and the definition of MPS interfaces has resulted in the modular grouping of functional subelements depicted in the design implementation approach. The rationale for this design solution is explained and capabilities for the initial prototype system are proposed from the user perspective.

Newhouse, M.↗

DOE OSTI2026

Advancing Porous Carbons: Understanding the Importance of Surface Chemistry for the Energy–Environment Nexus

This review intends, in a critical way, the comprehensive view of the importance of porous carbons surface chemistry for their applications in an energy− environment nexus. Surface chemistry is presented as a combination of functional heteroatom-containing groups, dopants, and structural defects. First, we briefly address carbon surface chemical environment and the methods of its modification and characterization, indicating their practical limitations. Then, the effects of surface chemistry on separation, catalysis, energy storage, sensing and microwave absorption are introduced. Besides a critical analysis of published findings on these topics, we also include our views on the advancement in the processes which rely on porous carbons surface chemistry, and identify strategic areas and directions that should deserve further attention. We focus on new findings and important original contributions to the field. Since the community of carbon researchers grows following the strategic application of these materials, the role of functional groups, dopants and structural defects in various cutting-edge applications is emphasized, showing the progress in the field and the evolution of findings. A clear determination of the effects of carbon surface is often a challenge since carbons porosity and the locations of specific bonds/sites/ defects in the carbon texture provide nanoconfinement effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

4-Electron Oxygen Reduction Reaction (ORR) with Iron Phthalocyanine (FePc) Functionalized Nanowire Templated-3D Fuzzy Graphene (NT-3DFG)

Iron phthalocyanine (FePc) is a promising alternative to platinum-based catalysts for sustainable energy devices; however, the plane-symmetry of Fe-N 4 sites, random aggregation, and poor conductivity of FePc present major barriers for their application as oxygen reduction reaction (ORR) electrocatalysts. Here, we report the synergistic effects of FePc electrocatalysts supported by a nanowire-templated three-dimensional fuzzy graphene (FePc@NT-3DFG) substrate. The in situ functionalized oxygen groups (iFOGs) at the edge of NT-3DFG localize Fe active sites in FePc under alkaline ORR conditions. With a uniform FePc distribution through many single layers of graphene, the NT-3DFG substrates improve O 2 adsorption and catalytic activity while stabilizing the electrochemical activity during reactions. The FePc@NT-3DFG catalyst exhibits fast ORR kinetics with an extremely low Tafel slope of 28.3 ± 2.7 mV dec −1 , a higher half-wave potential of 0.911 ± 0.004 V (vs RHE), and notable long-term stability at 0.5 V (vs RHE) of 96.0 ± 0.4% retention after 30 h. Surface chemistry spectra validate electronic configuration modification of Fe at the iFOGs. Density functional theory calculations indicate that the extra layers of graphene improve oxygen adsorption. Moreover, additional exploration of other transition metal phthalocyanines supports the effects of iFOGs through the transition toward 4e − ORR. This work offers an expanded strategy for active site modification through edge-based graphene substrates for 4e − ORR.

X-ray absorption spectroscopy↗

NASA NTRS1972

The geography and human cultural resources working group of the EROS program

The functions, activities, and objectives of the Geography and Human-Cultural Resources Working Group of the EROS program are outlined. The Group's primary function is to coordinate remote sensing experiments of physical scientists and the needs of socioeconomic and culturally orientated planners, policy makers, administrators, and other user groups. Other functions of the Group include land use analysis, resource mapping, and development of an operational automatic information system receptive to land use and environmental data.

Gerlach, A. C.↗

DOE OSTI2024

Characteristics of graphene oxide-like materials prepared from different deashed-devolatilized coal chars and comparison with graphite-based graphene oxide, with or without the ultrasonication treatment

Deashed-devolatilized coal chars were prepared from anthracite, bituminous, subbituminous, and lignite coals, then oxidized to prepare graphene oxide (GO)-like materials that were extensively characterized and compared with a pristine graphite-based GO sample (CGO). Coal-based GO-like materials and CGO were then subjected to ultrasonication treatment for delamination, which also impacted their physicochemical properties. The surface oxygen contents of CGO and coal-based samples were ~32 % and ~26–35 %, respectively, that were reduced to ~27 % and ~21–24 %, respectively, after ultrasonication. The Fourier transform infrared and X-ray photoelectron spectroscopy spectra of all samples showed different profiles before and after the ultrasonication, suggesting a change in chemical functionalities. The Raman spectra of CGO and coal-based samples exhibited similar D and G bands with D/G intensity ratios (I D /I G ) of 0.93 and 0.88–0.92, respectively. The I D /I G ratio of CGO and most of the coal-based samples increased after the ultrasonication due to creation of more defects. The main X-ray diffraction (XRD) peak for CGO and coal-based samples were observed at ~11° and ~22–24°, respectively. Ultrasonication of the samples resulted in a reduction of crystallite size and number of layers for all CGO and coal-based samples, confirming both splitting and delamination of carbon layers. Additionally, different coal-based samples exhibited almost overlapping XRD profiles after the ultrasonication.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Interaction of Soil pH and Mineralogy Controls Soil Organic Matter Persistence through Changes in the Composition and Amount of Microbial Necromass

Microbial necromass–mineral associations are key to long-term soil organic matter (SOM) persistence. However, how soil pH and mineralogy interact to regulate SOM stability remains poorly understood. Here, we used artificial soils to test how three clay minerals (bentonite, kaolinite, and goethite), adjusted to four pH levels (5–8), affect microbial activity (respiration), microbial physiology (carbon use efficiency, CUE), microbial-derived residue material (necromass), and the formation and stability of mineral-associated organic matter (MAOM). Artificial soils were inoculated with a rhizosphere-derived microbial community cultured under the same pH conditions and on two representative simulated exudate types (organic acids and carbohydrates) and incubated for 6 weeks. In two complementary experiments, we added necromass from known microbial taxa to the same minerals across pH levels to isolate the role of necromass chemistry and loading. We found that soil pH shaped MAOM chemistry by altering microbial activity and necromass composition. In interaction with mineral type, pH also controlled MAOM thermal stability. Higher necromass loading weakened mineral-organic bonding, reducing MAOM stability, consistent with zonal mineral–organic interaction models. Our results demonstrate that microbial activity, rather than carbon use efficiency, better predicts MAOM formation and that pH-dependent necromass composition and loading govern MAOM persistence. These findings advance mechanistic understanding of SOM stabilization and have implications for predicting soil carbon dynamics under shifting environmental conditions.

carbon use efficiency↗