SEARCH · Engineering Papers
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.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Multistage dissolution experiments of humins, obtained from fructose dehydration, were performed in various solvents to investigate the solubility and molecular structure using spectroscopic, chromatography and mass spectrometric techniques.
The Cr aggregation in a ferromagnetic semiconductor (Zn,Cr)Te was studied by performing precise analyses using TEM and XRD of microscopic structure of the Cr-aggregated regions formed in iodine-doped Zn{sub 1−x}Cr{sub x}Te films with a relatively high Cr composition x ∼ 0.2. It was found that the Cr-aggregated regions are composed of Cr{sub 1−δ}Te nanocrystals of the hexagonal structure and these hexagonal precipitates are stacked preferentially on the (111)A plane of the zinc-blende (ZB) structure of the host ZnTe crystal with its c-axis nearly parallel to the (111){sub ZB} plane.
The quaternary neutralizing epitope (QNE) of HIV-1 gp120 is preferentially expressed on the trimeric envelope spikes of intact HIV virions, and QNE-specific monoclonal antibodies (mAbs) potently neutralize HIV-1. Here, we present the crystal structures of the Fabs of human mAb 2909 and macaque mAb 2.5B. Both mAbs have long beta hairpin CDR H3 regions >20 {angstrom} in length that are each situated at the center of their respective antigen-binding sites. Computational analysis showed that the paratopes include the whole CDR H3, while additional CDR residues form shallow binding pockets. Structural modeling suggests a way to understand the configuration of QNEs and the antigen-antibody interaction for QNE mAbs. Our data will be useful in designing immunogens that may elicit potent neutralizing QNE Abs.
The development of novel lignin-based carbon composite anodes consisting of nanocrystalline and amorphous domains motivates the understanding of a relationship of the structural properties characterizing these materials, such as crystallite size, intracrystallite dspacing, crystalline volume fraction and composite density, with their pair distribution functions (PDF), obtained from both molecular dynamics simulation and neutron scattering. A model for these composite materials is developed as a function of experimentally measurable parameters and realized in fifteen composite systems, three of which directly match all parameters of their experimental counterparts. The accurate reproduction of the experimental PDFs using the model systems validates the model. The decomposition of the simulated PDFs provides an understanding of each feature in the PDF and allows for the development of a mapping between the defining characteristics of the PDF and the material properties of interest.
Based on past experience in the Building America program, BSC has found that combinations of materials and approaches—in other words, systems—usually provide optimum performance. Integration is necessary, as described in this research project. The hybrid walls analyzed utilize a combination of exterior insulation, diagonal metal strapping, and spray polyurethane foam and leave room for cavity-fill insulation. These systems can provide effective thermal, air, moisture, and water barrier systems in one assembly and provide structure.
Density functional theory (DFT) and electron propagator theory (EPT) calculations were performed to study ground and excited electronic structures of alkali-metal (M) coordinated 9-crown-3, 24-crown-8, [2.1.1]cryptand, o-Me 2 -1.1.1, and 3 6 Adamanzane complexes. Each complex bears an expanded electron in the periphery and occupies diffuse 1p-, 1d-, 1f-type molecular orbitals (or superatomic 1P, 1D, 1F orbitals) in excited electronic states. The calculated superatomic shell model of the M(9-crown-3) 2 is 1S, 1P, 1D, 1F, 2S, 2P, 2D, 1G and it is held by all other complexes up to the studied 1F level. Due to the highly diffuse nature of the electron, the ionization energies of these complexes are significantly lower (1.6–2.0 eV) and hence these complexes belong to the superalkali category. Further, the ab initio EPT ionization energy and the excitation energies of the Li(9-crown-3) 2 were used to evaluate DFT errors associated with a series of exchange correlation functionals that span multiple rungs of Jacob's ladder (i.e., GGA, meta-GGA, global GGA hybrid, meta-GGA hybrid, range-separated hybrid, double-hybrid). Among these, the best performing functional is the range-separated hybrid CAM-B3LYP and the errors are within 6% of high-level ab initio EPT results. The accuracy of CAM-B3LYP is indeed transferable to similar complexes and hence the findings are expected to accelerate the progression of studies of Rydberg-type systems.
Pottery artifacts are one of the most abundant findings among archaeological artifacts and their analysis can reveal information regarding daily life of that society. The composition of the artifact can be correlated to the age in which it was created. The authenticity of the artifact is also important. Forgers can “touch up” artifacts to make them appear original. FT-IR is a useful method to investigate the structure, bonding and chemical properties of materials and is used for the analysis of art and historical objects in support of efforts to conserve, restore, and validate authenticity of these rare objects. Generally, the minerals found in the pottery can be classified into primary minerals, firing minerals, and secondary minerals. The identification of firing minerals is essential requirement for the clarification of firing temperature which provides understanding of the civilization that created the potteries. Qualitative and also quantitative techniques such as XRD and bench top FTIR spectrometers are often not destructive but require a small amount of the sample to be separated from the material, in this case artifact. On the other hand, hand held FT-IR offers a method that is not invasive. The piece of the pottery used in the present study is shown in fig.1. The pot contains black, white, and brown decorations. The areas analyzed were mapped over the different colored decorations. This was done to determine the consistency of the composition of the pot. This can ultimately be used to determine if the pot was made at the same time.
Complexation of Np(V) with N-(2-hydroxyethyl)ethylenediaminetriacetic acid (HEDTA) was studied in aqueous solution (I = 1.0 mol L - 1 NaClO 4 , t = 25 °C) by spectrophotometry, microcalorimetry and Extended X-ray absorption fine structure (EXAFS) spectroscopy. Equilibrium constants for the formation of three complexes, NpO 2 L 2- , NpO 2 (HL) - , and (NpO 2 )2(OH)2L26 - , were determined to be (6.91 ± 0.06), (4.28 ± 0.03) and -(4.93 ± 0.03), respectively. The enthalpies of complexation were determined to be -(8.0 ± 2.0) kJ mol -1 for NpO 2 L 2 - and -(2.2 ± 2.0) kJ mol-1 for NpO 2 (HL) - . Thermodynamic data of the complexation of Np(V) with HEDTA were compared to those of Np(V) with other aminopolycarboxylic acids, gaining insight into the possible coordination modes of the complexes. The EXAFS studies provided further structural information on those modes. In both NpO 2 L 2 - and NpO 2 (HL) - complexes, HEDTA coordinates to Np(V) in a tridentate mode through two oxygens of two carboxylic groups and one nitrogen of the amine group. In the (NpO 2 ) 2 (OH) 2 L 2 6- complex, two Np(V) atoms are bridged by two hydroxides and each HEDTA maintains the tridentate coordination mode.
Classical molecular dynamics simulation is employed to analyze pair correlations in graphene and h-BN at various temperatures to explore the integrity of their respective structures. As the temperature increases, the height fluctuations in the out-of-plane direction of both graphene and h-BN are found to increase. The positional spread of atoms also increases with temperature. Thus the amplitude of the peak positions in the radial distribution function (RDF) decreases with temperature. It is found that FWHM of peaks in the RDF of h-BN is smaller as compared to those of graphene which implies that the structure of h-BN is more robust as compared to that of graphene with respect to their respective empirical potential.
As part of a search for selective, mechanism‐based covalent inhibitors of human pancreatic α‐amylase we describe the chemoenzymatic synthesis of the disaccharide analog α‐glucosyl epi‐cyclophellitol, demonstrate its stoichiometric reaction with human pancreatic α‐amylase and evaluate the time dependence of its inhibition. X‐ray crystallographic analysis of the covalent derivative so formed confirms its reaction at the active site with formation of a covalent bond to the catalytic nucleophile D197. The structure illuminates the interactions with the active site and confirms OH4' on the nonreducing end sugar as a good site for attachment of fluorescent tags in generating probes for localization and quantitation of amylase in vivo .
Single crystals of triple acetates NaR[UO{sub 2}(CH{sub 3}COO){sub 3}]{sub 3}·6H{sub 2}O (R=Mg, Co, Ni, Zn), well-known for their use as reagents for sodium determination, were grown from aqueous solutions and their structural and spectroscopic properties were studied. Crystal structures of the mentioned phases are based upon (Na[UO{sub 2}(CH{sub 3}COO){sub 3}]{sub 3}){sup 2–} clusters and [R(H{sub 2}O){sub 6}]{sup 2+} aqua-complexes. The cooling of a single crystal of NaMg[UO{sub 2}(CH{sub 3}COO){sub 3}]{sub 3}·6H{sub 2}O from 300 to 100 K leads to a phase transition from trigonal to monoclinic crystal system. Intermolecular interactions between the structural units and their mutual packing were studied and compared from the point of view of the stereoatomic model of crystal structures based on Voronoi-Dirichlet tessellation. Using this method we compared the crystal structures of the triple acetates with Na[UO{sub 2}(CH{sub 3}COO){sub 3}] and [R(H{sub 2}O){sub 6}][UO{sub 2}(CH{sub 3}COO){sub 3}]{sub 2} and proposed reasons of triple acetates stability. Infrared and Raman spectra were collected and their bands were assigned. - Graphical abstract: Single crystals of uranium based triple acetates, analytical reagents for sodium determination, were synthesized and structurally, spectroscopically and topologically characterized. The structures were compared with the structures of compounds from preceding families [M(H{sub 2}O){sub 6})][UO{sub 2}(CH{sub 3}COO){sub 3}]{sub 2} (M = Mg, Co, Ni, Zn) and Na[UO{sub 2}(CH{sub 3}COO){sub 3}]. Analysis was performed with the method of molecular Voronoi-Dirichlet polyhedra to reveal a large contribution of the hydrogen bonds into intermolecular interactions which can be a reason of low solubility of studied complexes.
The radiation-induced monoclinic-to-tetragonal phase transition in ZrO 2 and HfO 2 has been the subject of many investigations, but the transformation pathways and underlying structural mechanisms are still not well understood. In this study, microcrystalline powder samples of ZrO 2 and HfO 2 were irradiated with 946 MeV and 1470 MeV Au ions to a wide fluence range up to 3 × 10 13 ions/cm 2 . To characterize beam-induced structural modifications across all spatial length scales, complementary experimental techniques such as synchrotron X-ray diffraction and spallation neutron total scattering were used. The phase evolution of the tetragonal polymorph with increasing ion fluence is accurately described by a heterogeneous track-overlap model that incorporates both direct- and double-impact processes. These damage accumulation processes are an expression of a core-shell ion track morphology that depends on irradiation conditions and target material. Neutron pair distribution function analysis revealed that ion-beam-induced tetragonal ZrO 2 is merely a configurational average of short-range orthorhombic (Pbcn) domains stabilized by a dense network of domain walls. Furthermore, this knowledge is critical for a better understanding of how crystalline-to-crystalline phase transformations proceed at the atomic scale under extreme conditions.
Highlights: • Solution shape of peptidoglycan binding domains from the flagellar motor determined. • Previously unobserved conformational states are revealed. • Suggests a potential structural rearrangement associated with stator activation. • Provides mechanistic insight into how flagellar motor stators are activated. The bacterial flagellar motor drives the rotation of helical flagellar filaments to propel bacteria through viscous media. It consists of a dynamic population of mechanosensitive stators that are embedded in the inner membrane and activate in response to external load. This entails assembly around the rotor, anchoring to the peptidoglycan layer to counteract torque from the rotor and opening of a cation channel to facilitate an influx of cations, which is converted into mechanical rotation. Stator complexes are comprised of four copies of an integral membrane A subunit and two copies of a B subunit. Each B subunit includes a C-terminal OmpA-like peptidoglycan-binding (PGB) domain. This is thought to be linked to a single N-terminal transmembrane helix by a long unstructured peptide, which allows the PGB domain to bind to the peptidoglycan layer during stator anchoring. The high-resolution crystal structures of flagellar motor PGB domains from Salmonella enterica (MotB{sub C2}) and Vibrio alginolyticus (PomB{sub C5}) have previously been elucidated. Here, we use small-angle X-ray scattering (SAXS). We show that unlike MotB{sub C2}, the dimeric conformation of the PomB{sub C5} in solution differs to its crystal structure, and explore the functional relevance by characterising gain-of-function mutants as well as wild-type constructs of various lengths. These provide new insight into the conformational diversity of flagellar motor PGB domains and experimental verification of their overall topology.
Biphasic bioceramic composites containing nano-hydroxyapatite (HAP) and nanosized bioactive glasses have been prepared in the form of pellets and have been examined for the effects of bioglass concentrations and sintering temperature on the structural transformations and bioactivity behavior. Pure stoichiometric nano-HAP was synthesized using sol-gel technique. Two bioglasses synthesized in this work--fluoridated bioglass (Cao-P{sub 2}O{sub 5}-Na{sub 2}O{sub 3}-CaF{sub 2}) and unfluoridated bioglass (Cao-P{sub 2}O{sub 5}-Na{sub 2}O{sub 3}) designated as FBG and UFBG respectively, were added to nano-HAP with concentrations of 5, 10, 12 and 15%. The average particle sizes of synthesized HAP and bioglasses were 23 nm and 35 nm, respectively. The pellets were sintered at four different temperatures i.e. 1000 deg. C, 1150 deg. C, 1250 deg. C and 1350 deg. C. The investigations involved study of structural and bioactivity behavior of green and sintered pellets and their deviations from original materials i.e. HAP, FBG and UFBG, using X-ray diffraction (XRD) and scanning electron microscopy (SEM). The phase composition of the sintered pellets was found to be non-stoichiometric HAP with {alpha}-TCP (tricalcium phosphate) and {beta}-TCP. It was revealed from SEM images that bonding mechanism was mainly solid state sintering for all pellets sintered at 1000 deg. C and 1150 deg. C and also for pellets with lower concentrations of bioglass i.e. 5% and 10% sintered at 1250 deg. C. Partly liquid phase sintering was observed for pellets with higher bioglass concentrations of 12% and 15% sintered at 1250 deg. C and same behaviour was noted for pellets at all concentrations of bioglasses at 1350 deg. C. The sintered density, hardness and compression strength of pellets have been influenced both by the concentration of the bioglasses and sintering temperature. It was observed that the biological HAP layer formation was faster on the green pellets surface than on pure HAP and sintered pellets, showing higher bioactivity in the green pellets.
We have fabricated by e-beam lithography periodic arrays of rectangular shaped trenches of different widths into Si substrates. The trenches were filled with iron oxide nanoparticles, 20 nm in diameter, by spin-coating them onto the Si substrate. The trenches have the purpose to assist the self-assembly of the iron oxide nanoparticles. Using x-ray scattering techniques, we have analyzed the structure factor of the trenches before and after filling in order to determine the filling factor. We present a theoretical analysis of the x-ray scattering function within the distorted-wave Born approximation and we present a quantitative comparison between theory and experiment.
Ni{sub 0.6-x}Zn{sub 0.4}Co{sub x}Fe{sub 2}O{sub 4} (x = 0, 0.033, 0.264) nanoparticles were synthesized by sol-gel method and annealed at 900°C. Structural properties of all prepared samples were examined with X-ray diffraction (XRD). The partial formation of hematite (α-Fe{sub 2}O{sub 3}) secondary phase with spinel phase cubic structure of undoped and cobalt doped nickel zinc ferrite was found by XRD peaks. The variation in crystallite size and other structural parameters with cobalt doping has been calculated for most prominent peak (113) of XRD and has been explained on the basis of cations ionic radii difference.
Abstract Carbonized lignin has been proposed as a sustainable and domestic source of activated, amorphous, graphitic, and nanostructured carbon for many industrial applications as the structure can be tuned through processing conditions. However, the inherent variability of lignin and its complex physicochemical structure resulting from feedstock and pulping selection make the Process‐Structure‐Property‐Performance (PSPP) relationships hard to define. In this work, radial distribution functions (RDFs) from synchrotron X‐ray and neutron scattering of lignin‐based carbon composites (LBCCs) are investigated using the Hierarchical Decomposition of the Radial Distribution Function (HDRDF) modelling method to characterize the local atomic environment and develop quantitative PSPP relationships. PSPP relationships for LBCCs defined by this work include crystallite size dependence on lignin feedstock as well as increasing crystalline volume fraction, nanoscale composite density, and crystallite size with increasing reduction temperature.
Iron-containing Sr{sub 3}NbFe{sub 3}Si{sub 2}O{sub 14} single crystals from the langasite family, which are interesting for researchers due to their magnetic ordering at T{sub N} = 26 K, have been grown by the floating zone melting method. Accurate X-ray diffraction analysis is performed at 293 and 90.5 K using the data collected on a CCD diffractometer. To compensate for systematic errors, two data sets are collected at each temperature. The structure is refined based on averaged data set: sp. gr. P321, Z = 1, sin θ/λ ≤ 1.35 Å{sup –1}; a = 8.2609(4) Å, c = 5.1313(3) Å at 293 K and a = 8.2344(6) Å, c = 5.1243(6) Å at 90.5 K; the agreement factors are R/wR = 1.18/1.03% and Δρ{sub min}/Δρ{sub max} =–0.57/0.25 e/Å3 for 3583 independent reflections at 293 K and R/wR = 1.18/1.13% and Δρ{sub min}/Δρ{sub max} =–0.54/0.23 e/Å3 for 3638 reflections at 90.5 K. Negative thermal expansion in the direction of the cell c axis is revealed in the range of 83–110 K.