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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

Structural Qualification Testing of the WindSat Payload Using Sine Bursts Near Structural Resonance

Sine burst tests are often used for structural qualification of space flight hardware. In most instances, the driving frequency of the shaker is specified far below the structure's first resonant mode, such that the entire test article sees uniform acceleration. For large structures, this limits qualification testing to lower parts of the structure, or else it over-tests the lower structure to achieve qualification of the upper structure. The WindSat payload, a 10.5 foot tall graphite/epoxy, titanium, and aluminum radiometer, experiences accelerations at the six foot diameter reflector nearly four times that at the spacecraft interface. Due to size of the payload, the number of bonded joints, and the lightweight reflector support structure design and construction, using static pull testing to qualify all of the bonded joints in the upper structure would result in large, expensive, and extensive test fixturing. Sine burst testing near the first two structural resonant modes was performed on the WindSat payload to achieve the correct load factor distribution up the stack for structural qualification. In this presentation, how finite element method (FEM) sine burst predictions were used in conjunction with low level random and sine burst tests to achieve correct qualification test load factor distribution on the WindSat payload is discussed. Also presented is the risk mitigation approach for using the uncorrelated FEM in this procedure.

Pontius, Jim↗
NASA NTRS2004

DNA in a Tunnel: A Comfy Spot for Recognition - or -The Structure of BsoBI Complexed with DNA. What can we Learn about Function via Structure Determination and how can this be Applied to Bone or Muscle Biology?

The structure and function of a biologically active molecule are related. To understand its function, it is necessary (but not always sufficient) to know the structure of the molecule. There are many ways of relating the molecular function with the structure. Mutation analysis can identify pertinent amino acids of an enzyme, or alternatively structure comparison of the of two similar molecules with different function may lead to understanding which parts are responsible for a functional aspect, or a series of "structural cartoons" - enzyme structure, enzyme plus substrate, enzyme with transition state analog, and enzyme with product - may give insight in the function of a molecule. As an example we will discuss the structure and function of the restriction enzyme BsoBI from Bacillus stearothemzophilus in complex with its cognate DNA. The enzyme forms a unique complex with DNA in that it completely encircles the DNA. The structure reveals the enzyme-DNA contacts, how the DNA is distorted compared with the canonical forms, and elegantly shows how two distinct DNA sequences can be recognized with the same efficiency. Based on the structure we may also propose a hypothesis how the enzymatic mechanism works. The knowledge gained thru studies such as this one can be used to alter the function by changing the molecular structure. Usually this is done by design of inhibitors specifically active against and fitting into an active site of the enzyme of choice. In the case of BsoBI one of the objectives of the study was to alter the enzyme specificity. In bone biology there are many candidates available for molecular study in order to explain, alter, or (temporarily) suspend activity. For example, the understanding of a pathway that negatively regulates bone formation may be a good target for drug design to stimulate bone formation and have good potential as the basis for new countermeasures against bone loss. In principle the same approach may aid muscle atrophy, radiation damage, immune response changes and other risks identified for long-duration Space travel.

vanderWoerd, Mark↗
NASA NTRS2020

Modeling and Control of Robot-Structure Coupling During In-Space Structure Assembly

This paper considers the problem of robot-structure coupling dynamics during in-space robotic assembly of large flexible structures. A two-legged walking robot is used as a construction agent, whose primary goal is to stably walking on the flexible structure while carrying a substructure component to a designated location. The reaction forces inserted by the structure to the walking robot are treated as bounded disturbance inputs, and a trajectory tracking robotic controller is proposed that combines the standard full state feedback motion controller and an adaptive controller to account for the disturbance inputs. In this study, a reduced-order Euler-Bernoulli beam structure model is adapted, and a finite number of co-located sensors and actuators are distributed along the span of the beam structure. The robot-structure coupling forces are treated as a bounded external forcing function to the structure, and hence an output covariance constraint problem can be formulated, in terms of linear matrix inequality, for optimal structure control by utilizing the direct output feedback controllers. The numerical simulations show the effectiveness of the proposed robot-structure modeling and control methodology.

Swei, Sean↗
DOE OSTI2011

Structure and magnetic order in the series Bi{sub x}RE{sub 1-x}Fe{sub 0.5}Mn{sub 0.5}O{sub 3} (RE=La,Nd)

The influence of Bi{sup 3+} on the structural and magnetic properties of the rare-earth-containing perovskites REFe{sub 0.5}Mn{sub 0.5}O{sub 3} (RE=La,Nd) was studied, and the limit of bismuth substitution was determined to be x{<=}0.5 in Bi{sub x}RE{sub 1-x}Fe{sub 0.5}Mn{sub 0.5}O{sub 3+{delta}} (RE=La,Nd) at ambient pressure. Crystal structures in both La and Nd series were determined to be GdFeO{sub 3}-type Pnma with the exception of the Bi{sub 0.3}La{sub 0.7}Fe{sub 0.5}Mn{sub 0.5}O{sub 3} sample, which is monoclinic I2/a in the a{sup -}b{sup -}b{sup -} tilt scheme. The samples undergo a transition to G-type antiferromagnetic order along with a weak ferromagnetic component, mixed with cluster-glass type behavior. The substitution of bismuth into the lattice results in a drop in T{sub N} relative to the lanthanide end-members. Long range ordering temperatures T{sub N} in the range 240-255 K were observed, with a significantly lower ordered magnetic moment in the case of lanthanum (M{approx}1.7-1.9 {mu}{sub B}) than in the case of neodymium (M{approx}2.1 {mu}{sub B}). -- Graphical abstract: The influence of Bi{sup 3+} on the structural and magnetic properties of the rare-earth-containing perovskites REFe{sub 0.5}Mn{sub 0.5}O{sub 3} (RE=La,Nd) was studied. Crystal structures in both La and Nd series were determined using X-ray and neutron diffraction to be GdFeO{sub 3}-type Pnma with the exception of the Bi{sub 0.3}La{sub 0.7}Fe{sub 0.5}Mn{sub 0.5}O{sub 3} sample, which is monoclinic I2/a in the a{sup -}b{sup -}b{sup -} tilt scheme. The samples undergo a transition to G-type antiferromagnetic order along with a weak ferromagnetic component, mixed with the cluster-glass type behavior. Display Omitted Research highlights: {yields} Influence of Bi{sup 3+} on the structural and magnetic properties of rare-earth-containing perovskites. {yields} Octahedral tilting produces orthorhombic Pnma and monoclinic I2/a structures. {yields} G-type antiferromagnetic order along with a weak ferromagnetic component.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Structure-based Design of a Disulfide-lined Oligomeric Form of the Simian Virus 40 (SV40) Large T Antigen DNA-Binding Domain

The modular multifunctional protein large T antigen (T-ag) from simian virus 40 orchestrates many of the events needed for replication of the viral double-stranded DNA genome. This protein assembles into single and double hexamers on specific DNA sequences located at the origin of replication. This complicated process begins when the origin-binding domain of large T antigen (T-ag ODB) binds the GAGGC sequences in the central region (site II) of the viral origin of replication. While many of the functions of purified T-ag OBD can be studied in isolation, it is primarily monomeric in solution and cannot assemble into hexamers. To overcome this limitation, the possibility of engineering intermolecular disulfide bonds in the origin-binding domain which could oligomerize in solution was investigated. A recent crystal structure of the wild-type T-ag OBD showed that this domain forms a left-handed spiral in the crystal with six subunits per turn. Therefore, we analyzed the protein interface of this structure and identified two residues that could potentially support an intermolecular disulfide bond if changed to cysteines. SDS-PAGE analysis established that the mutant T-ag OBD formed higher oligomeric products in a redox-dependent manner. In addition, the 1.7 {angstrom} resolution crystal structure of the engineered disulfide-linked T-ag OBD is reported, which establishes that oligomerization took place in the expected manner.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

The crystal structure of P450-TT heme-domain provides the first structural insights into the versatile class VII P450s

Highlights: • The crystal structure of CYP116B45 (P450-TT) from T. thermophilus has been solved. • P450-TT crystal structure is the first example of a class VII P450 structure. • P450-TT adopts the typical P450-fold. • Structural deviation of regions involved in substrate recognition is observed. • Analysis of 96 class VII sequences revealed conservation of active site residues. The first crystal structure of a class VII P450, CYP116B46 from Tepidiphilus thermophilus, has been solved at 1.9 Å resolution. The structure reveals overall conservation of the P450-fold and a water conduit around the I-helix. Active site residues have been identified and sequence comparisons have been made with other class VII enzymes. A structure similarity search demonstrated that the P450-TT structure is similar to enzymes capable of oxy-functionalization of fatty acids, terpenes, macrolides, steroids and statins. The insight gained from solving this structure will provide a guideline for future engineering and modelling studies on this catalytically promiscuous class of enzymes.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

First principles study of electronic structure for cubane-like and ring-shaped structures of M{sub 4}O{sub 4}, M{sub 4}S{sub 4} clusters (M = Mn, Fe, Co, Ni, Cu)

Spin-polarized DFT has been used to perform a comparative study of the geometric structures and electronic properties for isolated M{sub 4}X{sub 4} nano clusters between their two stable isomers - a planar rhombus-like 2D structure and a cubane-like 3D structure with M = Mn, Fe, Co, Ni, Cu ; X = O, S. These two structural patterns of the M{sub 4}X{sub 4} clusters are commonly found as building blocks in several poly-nuclear transition metal complexes in inorganic chemistry. The effects of the van der Waals corrections to the physical properties have been considered in the electronic structure calculations employing the empirical Grimme’s correction (DFT+D2). We report here an interesting trend in their relative structural stability - the isolated M{sub 4}O{sub 4} clusters prefer to stabilize more in the planar structure, while the cubane-like 3D structure is more favorable for most of the isolated M{sub 4}S{sub 4} clusters than their planar 2D counterparts. Our study reveals that this contrasting trend in the relative structural stability is expected to be driven by an interesting interplay between the s-d and p-d hybridization effects of the constituents’ valence electrons.

36 MATERIALS SCIENCE↗
DOE OSTI2015

The structure of bradyzoite-specific enolase from Toxoplasma gondii reveals insights into its dual cytoplasmic and nuclear functions

The second crystal structure of a parasite protein preferentially enriched in the brain cyst of T. gondii has been solved at 2.75 Å resolution. Bradyzoite enolase 1 is reported to have differential functions as a glycolytic enzyme and a transcriptional regulator in bradyzoites. In addition to catalyzing a central step in glycolysis, enolase assumes a remarkably diverse set of secondary functions in different organisms, including transcription regulation as documented for the oncogene c-Myc promoter-binding protein 1. The apicomplexan parasite Toxoplasma gondii differentially expresses two nuclear-localized, plant-like enolases: enolase 1 (TgENO1) in the latent bradyzoite cyst stage and enolase 2 (TgENO2) in the rapidly replicative tachyzoite stage. A 2.75 Å resolution crystal structure of bradyzoite enolase 1, the second structure to be reported of a bradyzoite-specific protein in Toxoplasma, captures an open conformational state and reveals that distinctive plant-like insertions are located on surface loops. The enolase 1 structure reveals that a unique residue, Glu164, in catalytic loop 2 may account for the lower activity of this cyst-stage isozyme. Recombinant TgENO1 specifically binds to a TTTTCT DNA motif present in the cyst matrix antigen 1 (TgMAG1) gene promoter as demonstrated by gel retardation. Furthermore, direct physical interactions of both nuclear TgENO1 and TgENO2 with the TgMAG1 gene promoter are demonstrated in vivo using chromatin immunoprecipitation (ChIP) assays. Structural and biochemical studies reveal that T. gondii enolase functions are multifaceted, including the coordination of gene regulation in parasitic stage development. Enolase 1 provides a potential lead in the design of drugs against Toxoplasma brain cysts.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Structure of the lutein-binding domain of human StARD3 at 1.74 Å resolution and model of a complex with lutein

A crystal structure of the lutein-binding domain of human StARD3 (StAR-related lipid-transfer protein 3; also known as MLN64) has been refined to 1.74 Å resolution. A previous structure of the same protein determined to 2.2 Å resolution highlighted homology with StARD1 and shared cholesterol-binding character. StARD3 has since been recognized as a carotenoid-binding protein in the primate retina, where its biochemical function of binding lutein with specificity appears to be well suited to recruit this photoprotective molecule. The current and previous structures correspond closely to each other (r.m.s.d. of 0.25 Å), especially in terms of the helix-grip fold constructed around a solvent-filled cavity. Regions of interest were defined with alternate conformations in the current higher-resolution structure, including Arg351 found within the cavity and Ω1, a loop of four residues found just outside the cavity entrance. Models of the complex with lutein generated by rigid-body docking indicate that one of the ionone rings must protrude outside the cavity, and this insight has implications for molecular interactions with transport proteins and enzymes that act on lutein. Interestingly, models with the ϵ-ionone ring characteristic of lutein pointing towards the bottom of the cavity were associated with fewer steric clashes, suggesting that steric complementarity and ligand asymmetry may play a role in discriminating lutein from the other ocular carotenoids zeaxanthin and meso -zeaxanthin, which only have β-ionone rings.

Biochemistry & Molecular Biology↗
DOE OSTI2013

Probing the electronic structures of low oxidation-state uranium fluoride molecules UF{sub x}{sup −} (x = 2−4)

We report the experimental observation of gaseous UF{sub x}{sup −} (x = 2−4) anions, which are investigated using photoelectron spectroscopy and relativistic quantum chemistry. Vibrationally resolved photoelectron spectra are obtained for all three species and the electron affinities of UF{sub x} (x = 2−4) are measured to be 1.16(3), 1.09(3), and 1.58(3) eV, respectively. Significant multi-electron transitions are observed in the photoelectron spectra of U(5f{sup 3}7s{sup 2})F{sub 2}{sup −}, as a result of strong electron correlation effects of the two 7s electrons. The U−F symmetric stretching vibrational modes are resolved for the ground states of all UF{sub x} (x = 2−4) neutrals. Theoretical calculations are performed to qualitatively understand the photoelectron spectra. The entire UF{sub x}{sup −} and UF{sub x} (x = 1−6) series are considered theoretically to examine the trends of U−F bonding and the electron affinities as a function of fluorine coordination. The increased U−F bond lengths and decreased bond orders from UF{sub 2}{sup −} to UF{sub 4}{sup −} indicate that the U−F bonding becomes weaker as the oxidation state of U increases from I to III.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2012

Synthesis, structure, and spectroscopic characterization of three uranyl phosphates with unique structural units

Single crystals of Zn{sub 4}(OH){sub 2}[(UO{sub 2})(PO{sub 4}){sub 2}(OH){sub 2}(H{sub 2}O)] (UZnP), Cs[(UO{sub 2})(HPO{sub 4})NO{sub 3}] (UCsP), and In{sub 3}[(UO{sub 2}){sub 2}(PO{sub 4}){sub 4}OH(H{sub 2}O){sub 6}].2H{sub 2}O (UInP) were obtained from hydrothermal reactions and have been structurally and chemically characterized. UZnP crystallizes in space group Pbcn, a=8.8817(7), b=6.6109(5), c=19.569(1) A; UCsP crystallizes in P-1, a=7.015(2), b=7.441(1), c=9.393(2) A, {alpha}=72.974(2), {beta}=74.261(2), {gamma}=79.498(2); and UInP crystallizes in P-1, a=7.9856(5), b=9.159(1), c=9.2398(6) A {alpha}=101.289(1), {beta}=114.642(1), {gamma}=99.203(2). The U{sup 6+} cations are present as (UO{sub 2}){sup 2+} uranyl ions coordinated by five O atoms to give pentagonal bipyramids. The structural unit in UZnP is a finite cluster containing a uranyl pentagonal bipyramid that shares corners with two phosphate tetrahedra. The structural unit in UCsP is composed of uranyl pentagonal bipyramids with one chelating nitrate group that are linked into chains by three bridging hydrogen phosphate tetrahedra. In UInP, the structural unit contains pairs of edge-sharing uranyl pentagonal bipyramids with two chelating phosphate tetrahedra that are linked into chains through two bridging phosphate tetrahedra. Indium octahedra link these uranyl phosphate chains into a 3-dimensional framework. All three compounds exhibit unique structural units that deviate from the typical layered structures observed in uranyl phosphate solid-state chemistry. - Graphical abstract: Three new uranyl phosphates with unique structural units are reported. Black-Small-Square Highlights: Black-Right-Pointing-Pointer Three new uranyl phosphates have been synthesized hydrothermally. Black-Right-Pointing-Pointer Single crystal analyses reveal unique structural units. Black-Right-Pointing-Pointer The dimensionality of these compounds deviate from typical U{sup 6+} layered structures.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Odd–Even Structural Sensitivity on Dynamics in Network-Forming Ionic Liquids

As a compelling case of sensitive structure–property relationship, an odd–even effect refers to the alternating trend of physical or chemical properties on odd/even number of repeating structural units. In crystalline or semicrystalline materials, such odd–even effects emerge as manifestations of differences in the periodic packing patterns of molecules. Therefore, due to the lack of long-range order, such an odd–even phenomenon is not expected for dynamic properties in amorphous state. Herein, we report the discovery of a remarkable odd–even effect of dynamical properties in the liquid phase. In a class of glass-forming diammonium citrate ionic liquids, using incoherent quasi-elastic neutron scattering measurements, we measured the dynamical properties including diffusion coefficient and rotational relaxation time. These directly measured molecular dynamics showed pronounced alternating trends with increased number of methylene (-CH2-) groups in the backbone. Meanwhile, the structure factor S(Q) showed no long-range periodic packing of molecules, while the pair distribution function G(r) revealed subtle differences in the local molecular morphology. The observed dynamical odd–even phenomenon in liquids showed that profound dynamical changes originate from subtle local structural differences.

36 MATERIALS SCIENCE↗