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At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A Molecular Description of Hydrogel Forming Polymers for Cement-Based Printing Paste Applications

This research endeavors to link the physical and chemical characteristics of select polymer hydrogels to differences in printability when used as printing aids in cement-based printing pastes. A variety of experimental probes including differential scanning calorimetry (DSC), NMR-diffusion ordered spectroscopy (DOSY), quasi-elastic neutron scattering (QENS) using neutron backscattering spectroscopy, and X-ray powder diffraction (XRD), along with molecular dynamic simulations, were used. Conjectures based on objective measures of printability and physical and chemical-molecular characteristics of the polymer gels are emerging that should help target printing aid selection and design, and mix formulation. Molecular simulations were shown to link higher hydrogen bond probability and larger radius of gyration to higher viscosity gels. Furthermore, the higher viscosity gels also produced higher elastic properties, as measured by neutron backscattering spectroscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Dynamic Features of Cu-Ceria Interface under CO 2 Hydrogenation to Methanol

It is generally accepted that metal–support interaction is very important for the hydrogenation of CO 2 to methanol, but little has been revealed about the feature of interfacial active sites under real reaction conditions since there are only limited techniques that can be applied under high-pressure conditions. Here, in this work, by combining multiple in situ and operando techniques on a model Cu/ceria catalyst, we have tracked Cu and ceria sites for methanol formation. Under the reaction condition, it is found that upon reaching the reaction temperature, oxidized Cu species in the as-synthesized catalyst immediately change into metallic Cu species. Following this, it is the gradual formation of methanol, the changing rate of which coincides with the formation of a unique Ce 3+ species. The combined experimental results and density functional theory (DFT) calculations have determined that the formed Ce 3+ sites driven by the reaction conditions are bound to hydrides, adsorbed carbonate species, and interfacial active Cu sites. The Cu-ceria interaction in this complex moiety is weak and can be easily disturbed with reaction environment variations, leading to dynamic changes at the interface upon the hydrogenation of active carbonate intermediates, which are precursors for the formation of methanol. The formation of this unique Cu–Ce 3+ interface and its dynamicity lead to an increase of methanol selectivity from less than 20% to 60%. These results suggest that reactant-derived species (H – and carbonate in this work) can be essential components of the active center with the functions of manipulating the metal−oxide interaction and directing reaction pathways.

CO2 hydrogenation to methanol↗
DOE OSTI2021

Preface to Special Issue on Neutron Scattering for Catalysis

In the pursuit of understanding the chemical transformations of catalytic reactions and the structural evolution of catalysts at the molecular level, a suite of advanced experimental methods has been developed in the studies of catalysis science. Furthermore, among these methods, neutron scattering not only gives catalytic information that is highly complementary to other microscopic scattering techniques such as electrons (microscopy and diffraction) and photons from visible light to synchrotron X-rays, but also frequently provides unique insights into catalysis regarding the structure and chemical nature of light elements such as hydrogen and oxygen that are either not possible or difficult to study with other approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Conductive Thin Films over Large Areas by Supramolecular Self-Assembly

We report a “one-step” method for preparing conductive thin films with cylindrical microdomains oriented normal to the surface over large areas using the supramolecular assembly of poly(styrene-block-4-vinylpyridine) (PS19-b-P4VP 5 ) and 5,10,15,20-tetrakis(4-hydroxyphenyl)-21H,23H-porphine (HOTPP). HOTPP interacts with the P4VP block by hydrogen bonding between the hydroxyl group of HOTPP and pyridine ring of PS 19 -b-P4VP 5 , forming cylindrical P4VP(HOTPP) domains having an average diameter of ~17 nm in a PS matrix. Here, dynamic light scattering, contact angle, and in situ grazing incidence small-angle X-ray scattering measurements show a morphological transition from spherical micelles in solution to cylindrical microdomains oriented normal to the substrate surface during the drying process. From the dependence of current on voltage, an average current of ~4.0 nA is found to pass through a single microdomain, pointing to a promising route for organic semiconductor device applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Structure of ice confined in silica nanopores

Observed anomalous thermodynamic properties of confined water such as deviations in the melting point and freezing point motivate the determination of the structure of confined water as a function of pore size and temperature. Here, we investigate the dynamic evolution of the structure of confined ice in SBA-15 porous materials with pore diameters of 4 nm, 6 nm, and 8 nm at temperatures ranging from 183 K to 300 K using in operando Wide-Angle X-Ray Scattering (WAXS) measurements, X-Ray Partial Distribution Function (PDF) measurements, and classical Molecular Dynamics (MD) simulations. Formation of hexagonal ice structures is noted in all the three pore sizes. In silica nanopores with diameters of 4 nm, cubic ice formation is noted in addition to hexagonal ice. Longer lasting hydrogen bonds and longer residence times of the water molecules in the first coordination shell contribute to observed crystalline organization of ice in confinement. Self-diffusion coefficients of confined liquid water, predicted from classical MD simulations, are four orders of magnitude higher compared to ice formed in confinement. These experimental and simulation results provide comprehensive insights underlying the organization of confined water and ice in silica nanopores and the underlying physico-chemical interactions that contribute to the observed structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Interfacial Hydrogen-Bond Dynamics in Transition Metal Compounds

Understanding how water behaves when confined within atomic layers of active transition-metal carbides, nitrides, and carbonitrides is essential for uncovering the fundamental principles needed to engineer solid–liquid interfaces at the atomic scale. Yet, how lattice element chemistry and surface termination groups collectively regulate the structure and mobility of such interlayer water remains poorly understood. Here, we present a composition-controlled investigation of interlayer water dynamics in layered transition-metal nitride, carbide, and carbonitride systems using a systematic integration of quasi-elastic neutron scattering (QENS), ab initio molecular dynamics (AIMD) simulations, and density functional theory (DFT) calculations. QENS measurements show that nitride-rich systems host mobile, translationally diffusing water with thermally activated self-diffusion coefficients on the order of 10 –10 m 2 s –1 , whereas mixed C/N lattices confine water to localized, nontranslational motion that is insensitive to temperature. AIMD and DFT reveal that lattice C/N chemistry and surface functional group composition reshape the first hydration layer by modulating the surface electronic structure and termination-dependent hydrogen-bond networks, leading to pronounced differences in water ordering and thermal resilience. On the other hand, fully carbide systems exhibit intermediate behavior, highlighting that water mobility is not primarily controlled by the hydration level alone but by the coupling between lattice composition and surface chemistry. Overall, this study establishes how surface chemistry and lattice composition jointly control interfacial hydrogen bond dynamics, offering a mechanistic framework for designing transition-metal layered materials with tailored interfacial transport properties.

Hydration↗
DOE OSTI2024

Coordinate-based simulation of pair distance distribution functions for small and large molecular assemblies: implementation and applications

X-ray scattering has become a major tool in the structural characterization of nanoscale materials. Thanks to the widely available experimental and computational atomic models, coordinate-based X-ray scattering simulation has played a crucial role in data interpretation in the past two decades. However, simulation of real-space pair distance distribution functions (PDDFs) from small- and wide-angle X-ray scattering, SAXS/WAXS, has been relatively less exploited. This study presents a comparison of PDDF simulation methods, which are applied to molecular structures that range in size from β-cyclodextrin [1 kDa molecular weight (MW), 66 non-hydrogen atoms] to the satellite tobacco mosaic virus capsid (1.1 MDa MW, 81 960 non-hydrogen atoms). The results demonstrate the power of interpretation of experimental SAXS/WAXS from the real-space view, particularly by providing a more intuitive method for understanding of partial structure contributions. Furthermore, the computational efficiency of PDDF simulation algorithms makes them attractive as approaches for the analysis of large nanoscale materials and biological assemblies. The simulation methods demonstrated in this article have been implemented in stand-alone software, SolX 3.0 , which is available to download from https://12idb.xray.aps.anl.gov/solx.html.

Zuo, Xiaobing (ORCID:0000000201344804)↗
DOE OSTI2021

Charge radii of the nucleon from its flavor dependent Dirac form factors

In this report we have determined the proton and the neutron charge radii from a global analysis of the proton and the neutron elastic form factors, after first performing a flavor decomposition of these form factors under charge symmetry in the light cone frame formulation. We then extracted the transverse mean-square radii of the flavor dependent quark distributions. In turn, these are related in a model-independent way to the proton and neutron charge radii but allow us to take into account motion effects of the recoiling nucleon for data at finite but high momentum transfer. In the proton case we find $\langle r_p \rangle$ = 0.852±0.002 (stat.) ± 0.009 (syst.) (fm), consistent with the proton charge radius obtained from muonic hydrogen spectroscopy. The current method improves on the precision of the $\langle r_p \rangle$; extraction based on the form factor measurements. Furthermore, we find no discrepancy in the $\langle r_p \rangle$ determination among the different electron scattering measurements, all of which, utilizing the current method of extraction, result in a value that is consistent with the smallest $\langle r_p \rangle$ extraction from the electron scattering measurements. Concerning the neutron case, past results relied solely on the neutron-electron scattering length measurements, which suffer from an underestimation of underlying systematic uncertainties inherent to the extraction technique. Utilizing the present method we have performed the first extraction of the neutron charge radius based on nucleon form factor data, and we find $\langle r^2_n \rangle$ = -0.122±0.004 (stat.) ± 0.010 (syst.) (fm 2 ).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1976

Differential cross section for positronium formation in positron-atomic-hydrogen collisions

The differential cross section for positronium formation in its ground state due to collision of a positron and a hydrogen atom is obtained on the basis of the combination of the L = 0 and 1 (L is the angular momentum quantum number) partial wave amplitudes with the L not less than 2 Born amplitudes. Minima at the scattering angles of 57 and 51 degrees were found for positron energies of 0.64 and 0.75 Ry. Total cross sections for positronium formation at low and intermediate impact energies are presented.

Drachman, R. J.↗
NASA NTRS1988

Fermi acceleration of Lyman-alpha photons by shocks

The repeated scattering of Ly-alpha radiation across a shock front results in a systematic blueshift which may greatly exceed the shock velocity vs and is proportional to cube root of (Nvs), where N is the column density of hydrogen atoms on either side of the shock front. The blueshifting process is similar to the Fermi acceleration of cosmic rays and may be responsible for the blue asymmetric line profiles that have been observed in high-redshift Ly-alpha galaxies. The Ly-alpha line profile in 3C 326.1 is accounted for by a model in which shocks, driven into a population of interstellar clouds by a radio lobe, trigger the formation of ionizing stars and Fermi accelerate the Ly-alpha radiation emitted by H II regions surrounding those stars. Galaxy mergers, particularly between galaxies with low dust content, should produce Ly-alpha lines with strong blue wings.

Neufeld, David A.↗
NASA NTRS1995

Fiber-Optic Based Compact Gas Leak Detection System

A propellant leak detection system based on Raman scattering principles is introduced. The proposed system is flexible and versatile as the result of the use of optical fibers. It is shown that multiple species can be monitored simultaneously. In this paper oxygen, nitrogen, carbon monoxide, and hydrogen are detected and monitored. The current detection sensitivity for both hydrogen and carbon monoxide is 1% partial pressure at ambient conditions. The sensitivity for oxygen and nitrogen is 0.5% partial pressure. The response time to changes in species concentration is three minutes. This system can be used to monitor multiple species at several locations.

deGroot, Wim A.↗
NASA NTRS1996

Visualization of High Latitude Ion Upflow in Support of the Image Mission

The study of the magnetosphere is a 400 year old science that began with the publication by Gilbert, in 1600, of his hypotheses that the Earth was a giant magnet. Since then we have learned many things about the magnetosphere, particularly in the last 40 years of the space age, but we still have many unanswered questions. In spite of the many thousands of observations of this system we still lack a global understanding of how it works. This is due to its large size and tenuous nature that mean that any measurement made of the fields or particles involved only give one a knowledge of the local conditions at a given time. To gain a global perspective through such observations would require the simultaneous operation of thousands of satellites spread throughout the magnetospheric system in addition to observations made on the ground. Such a program would be impractical at least from financial considerations. What is needed for the advancement of magnetospheric physics is to develop the same capabilities that astrophysicists, solar physicists and meteorologists have been using for years --- the ability to stand back from the object under study and see it in its entirety. The challenge for doing this for the magnetosphere is that the particle densities are very low and the material is, for the most part, not luminous. In the last 25 years several ideas have been proposed that would allow at least the imaging of certain portions of the magnetosphere. These include imaging of the plasmasphere through the resonant scattering of solar 304 A from He+ ions, imaging of various hot plasma populations (i.e. the ring current, plasmasheet, upflowing ionospheric ions, etc.) from the neutral atoms that result when ions of these populations charge exchange with the hydrogen geocorona, and imaging the aurora at various wavelengths in the far ultraviolet. In addition, a novel technique for probing various boundaries in the magnetosphere by bouncing low frequency radio waves off of them has been extensively studied. Such a technique is analogous to the way the under water world can be probed with sonar. About five years ago NASA convened a science working group to study the possibility of flying a magnetospheric imaging mission. This resulted in a number of proposals for such a mission, one of which was selected to be the first MIDEX mission, to be launched in early 2000. The mission is called IMAGE (Imager for Magnetopause to Aurora Global Exploration) and its P.I. is J. Burch at SwRI. The IMAGE spacecraft will carry imagers to view the plasmasphere, aurora, ring current, inner plasmasheet, and upflowing ionospheric ions as well as a radio sounder to probe the location, shape and dynamics of the magnetopause, plasmapause, etc. Between its selection last April and the non advocacy mission review, which takes place next spring, the IMAGE teams needs to further refine the design of the mission and its instruments. The theory and modeling (T&M) subgroup of this team has the task of demonstrating what kind of images the instruments on IMAGE will see as well as showing that useful scientific information can be extracted from such images. As a central element to the efforts of the T&M subgroup we have decided to simulate and create synthetic images for the magnetic cloud event of October, 1995. In this event a large cloud, with high plasma densities and strong magnetic fields, ejected from the sun collided with the earth's magnetosphere triggering a three day period of intense magnetic storms and substorms. This event was observed from a number of different spacecraft and on the ground so we have a good data set to work with. In our work we will place the IMAGE spacecraft in the magnetosphere on its proposed orbit, with its proposed instruments, to see what it would see had it been there. Existing models of the plasmasphere, ring current and magnetopause will be run for this event to give the structures for the imaging instruments. There are several models which are lacking and which need to be developed. These include a model for the cusp, the inner plasmasheet and the upflowing ions. My task this summer was to develop the upflowing ion model and use it to create synthetic images.

Wilson, Gordon R.↗
NASA NTRS2006

Eta Carinae: Orientation of The Orbital Plane

Evidence continues to build that Eta Carinae is a massive binary system with a hidden hot companion in a highly elliptical orbit. We present imaging and spectroscopic evidence that provide clues to the orientation of the orbital plane. The circumstellar ejecta, known as the Homunculus and Little Homunculus, are hourglass-shaped structures, one encapsulated within the other, tilted at about 45 degrees from the sky plane. A disk region lies between the bipolar lobes. Based upon their velocities and proper motions, Weigelt blobs B, C and D, very bright emission clumps 0.1 to 0.3" Northwest from Eta Carinae, lie in the disk. UV flux from the hot companion, Eta Car B, photoexcites the Weigelt blobs. Other clumps form a complete chain around the star, but are not significantly photoexcited. The strontium filament, a 'neutral' emission structure, lies in the same general direction as the Weigelt blobs and exhibits peculiar properties indicative that much mid-UV, but no hydrogen-ionizing radiation impinges on this structure. It is shielded by singly-ionized iron. P Cygni absorptions in Fe I I lines, seen directly in line of sight from Eta Carinae, are absent in the stellar light scattered by the Weigelt blobs. Rather than a strong absorption extending to -600 km/s, a low velocity absorption feature extends from -40 to -150 km/s. No absorbing Fe II exists between Eta Carinae and Weigelt D, but the outer reaches of the wind are intercepted in line of sight from Weigelt D to the observer. This indicates that the UV radiation is constrained by the dominating wind of Eta Car A to a small cavity carved out by the weaker wind of Eta Car B. Since the high excitation nebular lines are seen in the Weigelt blobs at most phases, the cavity, and hence the major axis of the highly elliptical orbit, must lie in the general direction of the Weigelt blobs. The evidence is compelling that the orbital major axis of Eta Carinae is projected at -45 degrees position angle on the sky. Moreover the milliarcsecond-scale extended structure of Eta Carinae, recently detected by VLTI, may be evidence of the binary companion in the disk plane, not necessarily of a single star as a prolate spheroid extending along the ejecta polar axis.

Gull, T. R.↗
DOE OSTI2025

The Surface Chemistry of Methanol on Cu 3 Pd(111): Effects of Metal Alloying and Reaction with Hydrogen

Synchrotron-based ambient-pressure X-ray photoelectron spectroscopy (AP-XPS) was used to study the adsorption and surface chemistry of methanol on a Cu 3 Pd(111) model surface. The composition and morphological properties of the pristine Cu 3 Pd(111) substrate were analyzed using a combination of low-energy electron diffraction (LEED), scanning tunneling microscopy (STM), and low-energy ion scattering (LEIS). The results of ion scattering showed segregation of Pd toward the surface, with a Pd/Cu ratio close to 0.5, a larger value than the ratio of 0.33 expected for a Cu 3 Pd bimetallic structure. The surface of the alloy exhibited a good LEED pattern with three-fold long-range periodicities. In STM, clusters of palladium with hexagonal arrays and Pd- Pd distances of 2.7-2.8 Å were detected. Bonding to copper perturbed the electronic properties of the atoms in the Pd clusters, shifting their 4d states toward higher binding energy with respect to the Fermi level. Further, the valence band spectrum of Cu 3 Pd(111) exhibited a line shape that was very different from those displayed by Cu(111) or Pd(111). At low pressures, the adsorption of methanol on Cu 3 Pd(111) at 300 K mainly produced CH 3 O, CO and CH x species. AP-XPS showed that most Pd atoms in the surface of the Cu 3 Pd(111) alloy interacted with the decomposition products of methanol. No significant changes were observed in the core levels of copper upon the adsorption and dissociation of methanol, suggesting that the molecule mainly interacted with Pd sites of the alloy. Reaction with hydrogen led to fast removal of CH x , C and PdC x species from Cu 3 Pd(111) at moderate (< 450 K) temperatures and prevented a CH x → C transformation. If the stability of adsorbed CH 3 O is used as a descriptor for the hydrogenation of CO 2 to methanol, Cu 3 Pd should be a much better catalyst than monometallic palladium. This may be a consequence of electronic and ensemble effects in the alloy that moderate the reactivity of Pd sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Sodium tungstate-promoted CaMnO 3 as an effective, phase-transition redox catalyst for redox oxidative cracking of cyclohexane

Oxidative cracking, which combines catalytic oxidation and cracking reactions, represents a promising approach to reduce the energy and carbon intensities for light olefin production from naphtha. The need to co-feed gaseous oxygen with hydrocarbons, however, leads to significant CO x formation and safety concerns. The cost and energy consumption associated with air separation also affects its economic attractiveness. In this study, we investigated a redox oxidative cracking (ROC) scheme and evaluated perovskites (La 0.8 Sr 0.2 FeO 3 and CaMnO 3 ) and Na 2 WO 4 -promoted perovskite (La 0.8 Sr 0.2 FeO 3 @Na 2 WO 4 and CaMnO 3 @Na 2 WO 4 ) as the redox catalysts for ROC. CaMnO 3 @Na 2 WO 4 redox catalyst shows high activity, selectivity, and stability for light olefin production from cyclohexane. Operated under a redox oxidative cracking (ROC) scheme, CaMnO 3 @Na 2 WO 4 enhances the catalytic cracking of cyclohexane, while showing high selectivity towards hydrogen combustion with its built-in, active lattice oxygen. Over three-fold increase in olefin yield compared to thermal cracking and 35% yield increase compared to conventional O 2 -cofeed oxidative cracking were achieved. Low energy ion scattering (LEIS), X-ray photoelectric spectroscopy (XPS), and differential scanning calorimetry (DSC) indicated a core-shell structure, where a molten Na 2 WO 4 layer covers the CaMnO 3 core. Na 2 WO 4 modifies the oxygen donation behavior of CaMnO 3 and provides a catalytically active surface for cyclohexane activation. In-situ XRD revealed that CaMnO 3 @Na 2 WO 4 exhibited excellent structural stability and regenerability. The transformation of Mn 4+ ↔ Mn 3+ ↔ Mn 2+ in CaMnO 3 , facilitated by reversible phase transition to (Ca/Mn)O solid solution, is responsible for the lattice oxygen donation and uptake during redox cycles. Electrochemical impedance spectroscopy (EIS) measurements further confirmed that the oxygen species were transported through the molten Na 2 WO 4 layer to participate in ROC. These findings offer mechanistic insights to design effective redox catalysts for hydrocarbon valorization using the chemical looping strategy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Facet-dependent dispersion and aggregation of aqueous hematite nanoparticles

Nanoparticle aggregates in solution controls surface reactivity and function. Complete dispersion often requires additive sorbents to impart a net repulsive interaction between particles. Facet engineering of nanocrystals offers an alternative approach to produce monodisperse suspensions simply based on facet-specific interaction with solvent molecules. Here, we measure the dispersion/aggregation of three morphologies of hematite (α-Fe 2 O 3 ) nanoparticles in varied aqueous solutions using ex situ electron microscopy and in situ small-angle x-ray scattering. We demonstrate a unique tendency of (104) hematite nanoparticles to maintain a monodisperse state across a wide range of solution conditions not observed with (001)- and (116)-dominated particles. Density functional theory calculations reveal an inert, densely hydrogen-bonded first water layer on the (104) facet that favors interparticle dispersion. Results validate the notion that nanoparticle dispersions can be controlled through morphology for specific solvents, which may help in the development of various nanoparticle applications that rely on their interfacial area to be highly accessible in stable suspensions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

The two-photon exchange experiment at DESY

We propose a new measurement of the ratio of positron-proton to electron-proton elastic scattering at DESY. The purpose is to determine the contributions beyond single-photon exchange, which are essential for the Quantum Electrodynamic (QED) description of the most fundamental process in hadronic physics. By utilizing a 20 cm long liquid hydrogen target in conjunction with the extracted beam from the DESY synchrotron, we can achieve an average luminosity of 2.12 x 10 35 cm –2 •s –1 (≈ 200 times the luminosity achieved by OLYMPUS). The proposed two-photon exchange experiment (TPEX) entails a commissioning run at a beam energy of 2 GeV, followed by measurements at 3 GeV, thereby providing new data up to Q 2 = 4.6 (GeV/c) 2 (twice the range of current measurements). We present and discuss the proposed experimental setup, run plan, and expectations.

Physics↗
NASA NTRS1982

Intense Ly-alpha emission from Uranus

The existence of intense atomic hydrogen Ly-alpha emission from Uranus is demonstrated here by utilizing the monochromatic imaging capabilities of the International Ultraviolet Explorer (IUE) spectrograph. Observations show increased emission in the vicinity of Uranus superimposed on the geocoronal/interplanetary background. If resonant scattering of solar Ly-alpha is the source of the 1.6 + or - 0.4 kR disk averaged brightness, then very high column densities of atomic H above the absorbing methane are required. Precipitation of trapped charged particles, i.e., aurora, could explain the emissions. This would imply a planetary magnetic field.

Durrance, S. T.↗