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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Acetylcholinesterase: Structure, dynamics, and interactions with organophosphorus compounds

Acetylcholinesterase (AChE) is an enzyme that hydrolyzes the neurotransmitter acetylcholine (ACh), removing it from the synaptic cleft after the transmission of an electrical signal, making it an essential component of chemical neurotransmission. AChE is a serine hydrolase, containing a catalytic triad of Ser/His/Glu. AChE is a prime target for pharmaceuticals treating a variety of neurological disorders. It is also the target of synthetic organophosphorus (OP) compounds that have been used as pesticides and chemical warfare agents. OP compounds contain a potent leaving group, such as fluorine, and act by forming a covalent adduct with the catalytic serine of the AChE active site. A wealth of structural information is available for AChE, including over 300 structures, including a subset of structures in complex with drugs as well as OP compounds. This review will highlight the interactions between OP compounds and AChE from a structural and computational perspective, with a discussion of access to the active site, as well as side reactions that lead to dealkylation of the OP-catalytic serine adduct, a process known as aging. We conclude that while the majority of the conformational changes needed to accommodate the OP compounds are localized to the acyl loop in the crystal structures, molecular dynamics simulations highlight the potential for a far more dynamic enzyme.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Magnetic structure and exchange interactions in the Heisenberg pyrochlore antiferromagnet Gd 2 Pt 2 O 7

In this report the Heisenberg pyrochlore antiferromagnet Gd 2 Pt 2 O 7 is one of a series of gadolinium pyrochlore compounds with a variety of B-site cations. Despite the expected simplicity of a spin-only Gd 3+ Heisenberg interaction model, the gadolinium pyrochlore series exhibits various complex magnetic ground states at low temperature. Gd 2 Pt 2 O 7 displays the highest temperature magnetic order of the series with $T_N$=1.6 K, which has been attributed to enhanced superexchange pathways facilitated by empty $5d$ $e_g$ Pt orbitals. In this study, we use various neutron scattering techniques on an isotopically enriched polycrystalline 160 Gd 2 Pt 2 O 7 sample to examine the magnetic structure and spin-wave excitation spectrum below $T_N$ in order to extract the dominant exchange interactions. We find that the ground-state magnetic structure is the Palmer-Chalker state previously seen in Gd 2 Sn 2 O 7 with an associated gapped excitation spectrum consistent with enhanced exchange interactions between further near-neighbor Gd 3+ ions. We confirm this exchange model with analysis of the magnetic diffuse scattering in the paramagnetic regime using polarized neutrons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Impact of Noncovalent Interactions on the Structural Chemistry of Thorium(IV)-Aquo-Chloro Complexes

Five novel tetravalent thorium (Th) compounds that consist of Th(H 2 O) x Cl y structural units were isolated from acidic aqueous solutions using a series of nitrogen-containing heterocyclic hydrogen (H) bond donors. Taken together with three previously reported phases, the compounds provide a series of monomeric Th IV complexes wherein the effects of noncovalent interactions (and H-bond donor identity) on Th structural chemistry can be examined. Seven distinct structural units of the general formulas [Th(H 2 O) x Cl 8–x ] x-4 (x = 2, 4) and [Th(H 2 O) x Cl 9–x] x-5 (x = 5–7) are described. The complexes range from chloride-deficient [Th(H 2 O) 7 Cl 2 ] 2+ to chloride-rich [Th(H 2 O) 2 Cl 6 ] 2– species, and theory was used to understand the relative energies that separate complexes within this series via the stepwise chloride addition to an aquated Th cation. Electronic structure theory predicted the reaction energies of chloride addition and release of water through a series of transformations, generally highlighting an energetic driving force for chloride complexation. To probe the role of the counterion in the stabilization of these complexes, electrostatic potential (ESP) surfaces were calculated. Finally, the ESP surfaces indicated a dependence of the chloride distribution about the Th metal center on the pK a of the countercation, highlighting the directing effects of noncovalent interactions (e.g., Hbonding) on Th speciation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1995

Nonlinear MHD interactions in some solar coronal structures

The magnetohydrodynamic (MHD) interactions of solar coronal fast shock waves of flare and/or nonflare origin with the boundaries of such structures like the streamer and the coronal hole are considered. These boundaries are treated as MHD tangential discontinuities (TD). Different parameters of the observed corona are used. The general case of oblique interaction is studied. It is shown that a fast shock wave is usually refracted as a fast shock wave inside the coronal streamer. But for a special case of the velocity shear across a TD a slow shock wave may be generated. On the contrary the shock wave is refracted inside the coronal hole, indeed as a slow shock wave. The significance of different effects due to the interaction of fast and slow shock waves with the coronal magnetic field is noticed, especially at the time of coronal mass ejection (CME). Thus slow shock waves may help to 'open' the coronal magnetic field, and fast shock waves - to 'close' it. It is also shown, that an oblique fast MHD coronal shock wave may trigger an instability at the boundary of a streamer considered as a TD. It might have a relation with the observed abrupt process of disappearance of the streamer's boundary in the solar corona.

Grib, S. A.↗
NASA NTRS1991

MacPASCO - A Macintosh-based, interactive graphic preprocessor for structural analysis and sizing

MacPASCO, an interactive, graphic preprocessor for panel design is described. MacPASCO creates input for PASCO, an existing computer code for structural analysis and optimization of longitudinal stiffened composite panels. By using a graphical user interface, MacPASCO simplifies the specification of panel geometry and reduces user input errors, thus making the modeling and analysis of panel designs more efficient. The user draws the initial structural geometry on the computer screen, then uses a combination of graphic and text inputs to: refine the structural geometry, specify information required for analysis such as panel load conditions, and define design variables and constraints for minimum-mass optimization. Composite panel design is an ideal application because the graphical user interface can: serve as a visual aid, eliminate the tedious aspects of text-based input, and eliminate many sources of input errors.

Lucas, S. H.↗
NASA NTRS1993

Swept shock/boundary-layer interactions: Scaling laws, flowfield structure, and experimental methods

A general review is given of several decades of research on the scaling laws and flowfield structures of swept shock wave/turbulent boundary layer interactions. Attention is further restricted to the experimental study and physical understanding of the steady-state aspects of these flows. The interaction produced by a sharp, upright fin mounted on a flat plate is taken as an archetype. An overall framework of quasiconical symmetry describing such interactions is first developed. Boundary-layer separation, the interaction footprint, Mach number scaling, and Reynolds number scaling are then considered, followed by a discussion of the quasiconical similarity of interactions produced by geometrically-dissimilar shock generators. The detailed structure of these interaction flowfields is next reviewed, and is illustrated by both qualitative visualizations and quantitative flow images in the quasiconical framework. Finally, the experimental techniques used to investigate such flows are reviewed, with emphasis on modern non-intrusive optical flow diagnostics.

Settles, Gary S.↗
NASA NTRS1972

LEED structures due to interaction of CO and O2 with /0001/ and /1,0,-1,0/ Re at 20 C to 920 C.

Clean Re surfaces were produced by the Ar(+) ion bombardment technique. Results reported previously by Farnsworth and Zehner (1969) for the adsorption of CO and molecular oxygen on the (0001) Re surface were confirmed. The exposure of a (0001) Re surface to CO at elevated crystal temperatures produced no additional structures. Neither increased surface defect densities nor excitation of the adsorbate enhanced the adsorption characteristics of CO or molecular oxygen on the surfaces studied.

Zehner, D. M.↗
DOE OSTI2023

Experimental measurement of the effective contact angle for solvent/packing interactions in a structured packed column for CO 2 capture

The contact angle is a critical factor for determining the effective mass transfer area for carbon dioxide (CO 2 ) capture via the chemical absorption process in a packed column, and thus the overall capture efficiency of the packed column. Many widely used commercial packings involve microscale features (perforation, corrugation, etc.) that may also affect the wetting behavior. This study proposes a systematic method of using a modified Wilhelmy plate to measure the effective contact angle to characterize the solvent and featured packing interaction. In lieu of computational efforts relying on assumptions guided by semi-informed correlation, the proposed method directly measures the effective contact angle as a function of the solvent and packing thermophysical and hydrodynamic properties. The characterization of the effective contact angle is then integrated in the computational fluid dynamics modeling to reduce uncertainty in the prediction of effective mas transfer area. Experiments were conducted for stainless steel coupons using water and aqueous sodium hydroxide (NaOH) solvent for verification of the proposed experimental protocol. The surface tension of the aqueous NaOH solvent was altered using surfactant and antifoam. The effective contact angle increases with the increased value of the surface tension for flat stainless steel sheets. On the other hand, effective contact angles do not vary in Mellapak coupons for aqueous monoethanolamine (MEA) and NaOH solvent. In this case, surface textures and sheet design play a dominant role in the surface tension of solvents. Furthermore, CO 2 loading has a significant effect on the contact angle for Mellapak coupons. As expected, the contact angle decreases with the increasing temperature of CO 2 capture solvents (MEA, EEMPA). The effective contact angle measurement using the Wilhelmy plate method can provide more accurate and efficient solvents for characterizing the solvent-packing surface interactions. Subsequently, the present method enhances the accuracy of the prediction of the effective mass transfer area in carbon capture by solvent absorption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1988

Control Of Flexible Structures-2 (COFS-2) flight control, structure and gimbal system interaction study

The second Control Of Flexible Structures Flight Experiment (COFS-2) includes a long mast as in the first flight experiment, but with the Langley 15-m hoop column antenna attached via a gimbal system to the top of the mast. The mast is to be mounted in the Space Shuttle cargo bay. The servo-driven gimbal system could be used to point the antenna relative to the mast. The dynamic interaction of the Shuttle Orbiter/COFS-2 system with the Orbiter on-orbit Flight Control System (FCS) and the gimbal pointing control system has been studied using analysis and simulation. The Orbiter pointing requirements have been assessed for their impact on allowable free drift time for COFS experiments. Three fixed antenna configurations were investigated. Also simulated was Orbiter attitude control behavior with active vernier jets during antenna slewing. The effect of experiment mast dampers was included. Control system stability and performance and loads on various portions of the COFS-2 structure were investigated. The study indicates possible undesirable interaction between the Orbiter FCS and the flexible, articulated COFS-2 mast/antenna system, even when restricted to vernier reaction jets.

Fay, Stanley↗
DOE OSTI2020

Structure, Hydration, and Interactions of Native and Hydrophobically Modified Phytoglycogen Nanoparticles

Phytoglycogen is a highly branched polymer of glucose produced as soft, compact nanoparticles by sweet corn. Properties such as softness, porosity, and mechanical integrity, combined with nontoxicity and biodegradability, make phytoglycogen nanoparticles ideal for applications involving the human body, ranging from skin moisturizing and rejuvenation agents in personal care formulations to functional therapeutics in biomedicine. To further broaden the range of applications, phytoglycogen nanoparticles can be chemically modified with hydrophobic species such as octenyl succinic anhydride (OSA). In this study, we present a self-consistent model of the particle structure, water content, and degree of chemical modification of the particles, as well as the emergence of well-defined interparticle spacings in concentrated dispersions, based on small-angle neutron scattering (SANS) measurements of aqueous dispersions of native phytoglycogen nanoparticles and particles that were hydrophobically modified using octenyl succinic anhydride (OSA) in both its protiated (pOSA) and deuterated (dOSA) forms. Measurements on native particles with reduced polydispersity have allowed us to refine the particle morphology, which is well described by a hairy particle (core-chain) geometry with short chains decorating the surface of the particles. The isotopic variants of OSA-modified particles enhanced the scattering contrast for neutrons, revealing lightly modified hairy chains for small degrees of substitution (DS) of OSA, and a raspberry particle geometry for the largest DS value, where the OSA-modified hairy chains collapse to form small seeds on the surface of the particles. This refined model of native and OSA-modified phytoglycogen nanoparticles establishes a quantitative basis for the development of new applications of this promising sustainable nanotechnology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

Interaction of airborne and structure-borne noise radiated by plates

The interaction of airborne and structure-borne noise radiated by aircraft structures is studied analytically and experimentally for the case of noise radiating from thin, isotropic, rectangular aluminum plates as a result of fully coherent, combined acoustic and vibrational inputs. Attention is given to the great influence of the relative phase between inputs on the combined noise radiation characteristics of the plates; these phase-dependent effects, which are manifest as cross-terms in both the dynamic and acoustic portions of the analysis, can radically alter the combined sound power radiated by airframe structure plates. Such interactive effects have heretofore been neglected in analyses of results from analytical and experimental studies of propeller-driven aircraft interior noise.

Mcgary, M. C.↗
DOE OSTI2021

Bringing function to structure: Root–soil interactions shaping phosphatase activity throughout a soil profile in Puerto Rico

Abstract Large areas of highly productive tropical forests occur on weathered soils with low concentrations of available phosphorus (P). In such forests, root and microbial production of acid phosphatase enzymes capable of mineralizing organic phosphorus is considered vital to increasing available P for plant uptake. We measured both root and soil phosphatase throughout depth and alongside a variety of root and soil factors to better understand the potential of roots and soil biota to increase P availability and to constrain estimates of the biochemical mineralization within ecosystem models. We measured soil phosphatase down to 1 m, root phosphatase to 30 cm, and collected data on fine‐root mass density, specific root length, soil P, bulk density, and soil texture using soil cores in four tropical forests within the Luquillo Experimental Forest in Puerto Rico. We found that soil phosphatase decreased with soil depth, but not root phosphatase. Furthermore, when both soil and root phosphatase were expressed per soil volume, soil phosphatase was 100‐fold higher that root phosphatase. Both root and soil factors influenced soil and root phosphatase. Soil phosphatase increased with fine‐root mass density and organic P, which together explained over 50% of the variation in soil phosphatase. Over 80% of the variation in root phosphatase per unit root mass was attributed to specific root length (positive correlation) and available (resin) P (negative correlation). Synthesis : Fine‐root traits and soil P data are necessary to understand and represent soil and root phosphatase activity throughout the soil column and across sites with different soil conditions and tree species. These findings can be used to parameterize or benchmark estimates of biochemical mineralization in ecosystem models that contain fine‐root biomass and soil P distributions throughout depth.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Genome-resolved correlation mapping links microbial community structure to metabolic interactions driving methane production from wastewater

Anaerobic digestion of municipal mixed sludge produces methane that can be converted into renewable natural gas. To improve economics of this microbial mediated process, metabolic interactions catalyzing biomass conversion to energy need to be identified. Here, we present a two-year time series associating microbial metabolism and physicochemistry in a full-scale wastewater treatment plant. By creating a co-occurrence network with thousands of time-resolved microbial populations from over 100 samples spanning four operating configurations, known and novel microbial consortia with potential to drive methane production were identified. Interactions between these populations were further resolved in relation to specific process configurations by mapping metagenome assembled genomes and cognate gene expression data onto the network. Prominent interactions included transcriptionally active Methanolinea methanogens and syntrophic benzoate oxidizing Syntrophorhabdus , as well as a Methanoregulaceae population and putative syntrophic acetate oxidizing bacteria affiliated with Bateroidetes (Tenuifilaceae) expressing the glycine cleavage bypass of the Wood–Ljungdahl pathway.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

The role of H–H interactions and impurities on the structure and energetics of H/Pd(111)

Understanding hydrogen incorporation into palladium requires detailed knowledge of surface and subsurface structure and atomic interactions as surface hydrogen is being embedded. Using density functional theory (DFT), we examine the energies of hydrogen layers of varying coverage adsorbed on Pd(111). Here we find that H–H and H–Pd interactions promote the formation of the well-known ($\sqrt{3}$ x $\sqrt{3}$) phases but also favor an unreported (3 × 3) phase at high H coverages for which we present experimental evidence. We relate the stability of isolated H vacancies of the (3 × 3) phase to the need of H 2 molecules to access bare Pd before they can dissociate. Following higher hydrogen dosage, we observe initial steps of hydride formation, starting with small clusters of subsurface hydrogen. The interaction between H and Pd is complicated by the persistent presence of carbon at the surface. X-ray photoelectron spectroscopy experiments show that trace amounts of carbon, emerging from the Pd bulk despite many surface cleaning cycles, become mobile enough to repopulate the C-depleted surface at temperatures above 200 K. When exposed to hydrogen, these surface carbon atoms react to form benzene, as evidenced by scanning tunneling microscopy observations interpreted with DFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗