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All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Collaborative Project. 3D Radiative Transfer Parameterization Over Mountains/Snow for High-Resolution Climate Models. Fast physics and Applications

Under the support of the aforementioned DOE Grant, we have made two fundamental contributions to atmospheric and climate sciences: (1) Develop an efficient 3-D radiative transfer parameterization for application to intense and intricate inhomogeneous mountain/snow regions. (2) Innovate a stochastic parameterization for light absorption by internally mixed black carbon and dust particles in snow grains for understanding and physical insight into snow albedo reduction in climate models. With reference to item (1), we divided solar fluxes reaching mountain surfaces into five components: direct and diffuse fluxes, direct- and diffuse-reflected fluxes, and coupled mountain-mountain flux. “Exact” 3D Monte Carlo photon tracing computations can then be performed for these solar flux components to compare with those calculated from the conventional plane-parallel (PP) radiative transfer program readily available in climate models. Subsequently, Parameterizations of the deviations of 3D from PP results for five flux components are carried out by means of the multiple linear regression analysis associated with topographic information, including elevation, solar incident angle, sky view factor, and terrain configuration factor. We derived five regression equations with high statistical correlations for flux deviations and successfully incorporated this efficient parameterization into WRF model, which was used as the testbed in connection with the Fu-Liou-Gu PP radiation scheme that has been included in the WRF physics package. Incorporating this 3D parameterization program, we conducted simulations of WRF and CCSM4 to understand and evaluate the mountain/snow effect on snow albedo reduction during seasonal transition and the interannual variability for snowmelt, cloud cover, and precipitation over the Western United States presented in the final report. With reference to item (2), we developed in our previous research a geometric-optics surface-wave approach (GOS) for the computation of light absorption and scattering by complex and inhomogeneous particles for application to aggregates and snow grains with external and internal mixing structures. We demonstrated that a small black (BC) particle on the order of 1 μm internally mixed with snow grains could effectively reduce visible snow albedo by as much as 5–10%. Following this work and within the context of DOE support, we have made two key accomplishments presented in the attached final report.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

IBS for RHIC operation below transition energy and various RF systems

Following first successful runs in RHIC at low energies for physics (Beam Energy Scan I) there is a strong interest in further low-energy RHIC operation in the range of γ=4-10 but with higher luminosity (Beam Energy Scan II). An electron cooling was proposed to increase luminosity at these low energies. Both transverse and longitudinal Intra-beam Scattering (IBS) can be counteracted with electron cooling. In addition, the phase-space density of the hadron beams can be further increased by providing stronger cooling. Unfortunately, the defining intensity limitation for low energies in RHIC is expected to be the space charge. Experimental studies of the space-charge effects and beam lifetime in RHIC were reported. Additional limitations at low energies and their possible mitigations were discussed. It was suggested that better luminosity performance may be expected by using lower frequency RF system and longer bunches compared to the baseline 28 MHz RF, which is being used for RHIC operation with heavy ions. Recently, even lower frequency RF of 4.5 MHz was proposed for future low-energy RHIC operation. Although low-frequency RF systems in RHIC (either 9 or 4.5 MHz) seem to address possible limitations of beam lifetime observed at low energies, the resulting ion beam temperatures in beam rest frame get further from an equilibrium which lead to a much stronger longitudinal IBS. This would put stronger requirement on electron cooling system under consideration. However, operation below transition energy allows us to exploit an IBS feature that drives the transverse and longitudinal beam temperatures towards equilibrium by minimizing the longitudinal diffusion rate using larger longitudinal beam emittance and larger RF voltage. Such studies were performed before to explore IBS redistribution at low energies for the 28 and 56 MHz RHIC RF systems. This Note presents results of similar studies for newly proposed 4.5 and 9 MHz RF systems.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

High temperature oxidation behavior of Ni-based superalloy GH202

The isothermal oxidation kinetic and oxidation behavior of Ni-based superalloy GH202 were investigated at temperatures from 800 °C to 1100 °C. The microstructure of GH202 was characterized by scanning electron microscope (SEM) and electron back-scattered diffraction (EBSD). The composition and morphologies of oxide scales of the surface and cross-section samples were examined by X-ray diffraction (XRD), electron probe microanalysis (EPMA), and SEM combined with energy-dispersive spectroscopy (EDS). The results show that the growth of the oxide scales on GH202 obeyed a parabolic law with an activation energy of 247.8 KJ·mol{sup −1} from 800 °C to 1100 °C. The continuous and dense oxide scales that formed at 800 °C and 900 °C were composed of Cr{sub 2}O{sub 3}, NiCr{sub 2}O{sub 4} and a small amount of TiO{sub 2}. Beneath the oxide scales, aluminum-rich oxides formed along the grain boundaries due to internal oxidation. After treatment at 1000 °C for 150 h, the oxide scale was separated into two layers, the outer layer with sparse holes that was mainly composed of Cr{sub 2}O{sub 3} and TiO{sub 2} and an inner layer of dense Cr{sub 2}O{sub 3}. At 1100 °C for 100 h the outer layer was spalled, due to the looser oxide scale with large blocks of TiO{sub 2} and NiCr{sub 2}O{sub 4} which provided channels for oxygen diffusion. - Highlights: •Isothermal oxidation kinetic of GH202 obeys a parabolic law from 800 °C to 1100 °C. •The activation energy of GH202 is closed to the diffusion activation of Cr{sup 3+}. •The evolution process of oxide scales from 800 °C to 1100 °C is displayed by EPMA. •The oxidation behavior of GH202 is mainly controlled by Cr{sup 3+} and Ti{sup 4+}.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Negligible magnetic losses at low temperatures in liquid phase epitaxy grown Y 3 Fe 5 O 12 films

Yttrium iron garnet (Y 3 Fe 5 O 12 ; YIG) has a unique combination of low magnetic damping, high spin-wave conductivity, and insulating properties that make it a highly attractive material for a variety of applications in the fields of magnetics and spintronics. While the room-temperature magnetization dynamics of YIG have been extensively studied, there are limited reports correlating the low-temperature magnetization dynamics to the material structure or growth method. Here, in this study, we investigate liquid phase epitaxy grown YIG films and their magnetization dynamics at temperatures down to 10 K. We show there is a negligible increase in the ferromagnetic resonance linewidth down to 10 K, which is unique when compared with YIG films grown by other deposition methods. From the broadband ferromagnetic resonance measurements, polarized neutron reflectivity, and scanning transmission electron microscopy, we conclude that these liquid phase epitaxy grown films have negligible rare-earth impurities present, specifically the suppression of Gd diffusion from the Gd 3 Ga 5 O 12 (GGG) substrate into the Y 3 Fe 5 O 12 film, and therefore negligible magnetic losses attributed to the slow-relaxation mechanism. Overall, liquid phase epitaxy YIG films have a YIG/GGG interface that is five times sharper and have ten times lower ferromagnetic resonance linewidths below 50 K than comparable YIG films by other deposition methods. Thus, liquid phase epitaxy grown YIG films are ideal for low-temperature experiments/applications that require low magnetic losses, such as quantum transduction and manipulation via magnon coupling.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Characteristics of Non-Fullerene Acceptor-Based Organic Photovoltaic Active Layers Using X-ray Scattering and Solid-State NMR

With the recent development of non-fullerene acceptors, power conversion efficiencies of bulk-heterojunction organic solar cells have exceeded 18%. The morphology of the BHJ active layer, including packing, ordering, orientation, and phase behavior of the donor(s) and acceptor(s), plays critical roles in determining the device performance. We characterized the morphology of active layers consisting of mixtures of a PTB7/PTB7-Th (donor) and ITIC (acceptor) using grazing incidence wide-angle X-ray scattering, resonant soft X-ray scattering, and solid-state nuclear magnetic resonance (ssNMR) to correlate the morphology with device performance. PTB7-Th/ITIC shows a better device performance than that of PTB7/ITIC due to a smaller π-πstacking distance and smaller domain size of the phase separated morphology. One of PTB7/ITIC samples, processed from mixed solvents (chlorobenzene/benzene = 1:1 by volume), shows a possible partial miscibility and smaller domain size as revealed by ssNMR T 1ρ relaxation times, which is detrimental to device performance. ssNMR results showed that ITIC could crystallize into different forms depending on processing conditions, which may have implications on the manufacturing of devices using it as an ingredient, as well as its long-term stability in service.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

The Circum-Galactic Medium of MASsive Spirals. I. An overview and a case study of NGC 5908

The Circum-Galactic Medium of MASsive Spirals is a project studying the overall content, physical and chemical properties, and spatial distributions of the multi-phase circumgalactic medium around a small sample of the most massive (M{sub ∗}≳2×10{sup 11} M{sub ⊙}, v{sub rot}>300 km s{sup −1}) isolated spiral galaxies in the local universe. We introduce the sample and present a detailed case study of the XMM-Newton observation of the hot gas halo of NGC 5908. After data calibration, point source removal, and background analysis, we find that the diffuse soft X-ray emission of NGC 5908 is significantly more extended than the stellar light in the vertical direction. The 0.5–1.25 keV radial intensity profile tracing hot gas emission can be detected above the background out to about 2{sup ′}, or 30 kpc from the nucleus. The unresolved soft X-ray emission can be characterized using a β-model with a slope of β≈0.68. The unresolved 0.5–2 keV luminosity within 1{sup ′} is 6.8×10{sup 39} erg s{sup −1}, but young stellar sources may contribute significantly to it. Assuming a metallicity of 0.2 solar, an upper limit (without subtracting the very uncertain young stellar contribution) to the mass of hot gas within this radius is 2.3×10{sup 9} M{sub ⊙}. The cooling radius is r{sub cool}≈25 kpc or ≈0.06r{sub 200}, within which the hot gas could cool radiatively in less than 10 Gyr, and the cooling of hot gas could significantly contribute to replenishing the gas consumed in star formation. The hot gas accounts for ≈1.9% of the baryons detected within the cooling radius. By comparing NGC 5908 to other galaxies, we find that its X-ray luminosity per stellar mass is consistent with lower-mass non-starburst field spiral galaxies. However, a large scatter in hot gas soft X-ray emissivity is indicated for spiral galaxies with M{sub ∗}≳2×10{sup 11} M{sub ⊙}.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Stepwise synthesis, characterization, and electrochemical properties of ordered mesoporous carbons containing well-dispersed Pt nanoparticles using a functionalized template route

A stepwise method is described for the accurately controlled growth of Pt nanoparticles supported on ordered mesoporous carbons (Pt-OMC) by the nanocasting of carbon and metal precursors in the pore channels of mesoporous silicas functionalized with Si-H groups. Results obtained from N{sub 2} adsorption/desorption isotherms and transmission electron microscopy showed well-dispersed Pt nanoparticles (2-3 nm) on Pt-OMC with high surface area (837 m{sup 2} g{sup -1}) and regular pore channels (2.9 nm), which facilitate reactant/product diffusion. X-ray diffraction and X-ray photoelectron spectroscopy indicated that Pt nanoparticles in the Pt-OMC sample were mostly present in the metallic form of a face-centered cubic (fcc) crystalline structure. The Pt-OMC catalyst was found to have superior electrocatalytic properties during oxygen reduction reaction as compared to typical commercial electrocatalysts. - Graphical abstract: A novel procedure has been developed to synthesize ordered carbon mesoporous carbons (OMC) containing well-dispersed and highly electrocatalytic Pt nanoparticles (Pt-OMC) for oxygen reduction reaction. Highlights: > A novel method to incorporate nanosized Pt particles on nanostructure carbons. > Functionalized silica templates were used to control size and distribution of Pt nanoparticles. > Electrochemical measurements of oxygen reduction demonstrated high catalytic activity compared to common commercial catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

SIMULATING ASTRO-H OBSERVATIONS OF SLOSHING GAS MOTIONS IN THE CORES OF GALAXY CLUSTERS

Astro-H will be the first X-ray observatory to employ a high-resolution microcalorimeter, capable of measuring the shift and width of individual spectral lines to the precision necessary for estimating the velocity of the diffuse plasma in galaxy clusters. This new capability is expected to bring significant progress in understanding the dynamics, and therefore the physics, of the intracluster medium. However, because this plasma is optically thin, projection effects will be an important complicating factor in interpreting future Astro-H measurements. To study these effects in detail, we performed an analysis of the velocity field from simulations of a galaxy cluster experiencing gas sloshing and generated synthetic X-ray spectra, convolved with model Astro-H Soft X-ray Spectrometer (SXS) responses. We find that the sloshing motions produce velocity signatures that will be observable by Astro-H in nearby clusters: the shifting of the line centroid produced by the fast-moving cold gas underneath the front surface, and line broadening produced by the smooth variation of this motion along the line of sight. The line shapes arising from inviscid or strongly viscous simulations are very similar, indicating that placing constraints on the gas viscosity from these measurements will be difficult. Our spectroscopic analysis demonstrates that, for adequate exposures, Astro-H will be able to recover the first two moments of the velocity distribution of these motions accurately, and in some cases multiple velocity components may be discerned. The simulations also confirm the importance of accurate treatment of point-spread function scattering in the interpretation of Astro-H/SXS spectra of cluster plasmas.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Electrical Properties of Barium and Zirconium Modified NBT Ferroelectric Ceramics

Recently a new wave of interest has risen on relaxor ferroelectrics with complex perovskite structure due to their wide use in fabrication of multilayer ceramic capacitors, electrostrictive actuators, and electromechanical transducers. The polycrystalline 0.93(Bi{sub 0.5}Na{sub 0.5})Ba{sub 0.07}Z{sub 0.04}T{sub 0.96}O{sub 3}(0.07BNBZT) ceramic material, which is in the vicinity of the morphotropic phase boundary (MPB) has been prepared by using high temperature solid state reaction method. The tolerance factor has been estimated and found to be 0.815. XRD analysis revealed a rhombohedral perovskite type structure. SEM micrographs showed highly dense grains with rectangular shape. The average grain size is found to be 1.51{mu}m. Dielectric studies in the material ha indicated relaxor behaviour with diffuse phase transition. High value of {epsilon}{sub m}>1958 is found at 1kHz, Tm (phase transition temperature) 335 deg. C, The diffuseness parameter was established to be 1.60 revealing the relaxor behaviour. Further, to confirm the relaxor behaviour in the material, Vogel-Fulcher (V-F) relation has been used. Estimated V-F parameters are found to be T{sub f} = 138 deg. C, E{sub a} = 0.080 eV and {nu}{sub o} = 2.32x10{sup 8} Hz. Cole-Cole analysis has shown a non-Debye type relaxation in the system. Conductivity studies in the material obeyed the Jonscher's power law in frequency range of (45Hz-5MHz) and temperature range of (35 deg. C - 600 deg. C). The electric conduction in the system may be due to hopping/mobility/ transportation of charge carriers.

36 MATERIALS SCIENCE↗
DOE OSTI2021

High-resolution Near-infrared Spectroscopy of Diffuse Sources around MWC 1080

To reveal the origins of diffuse Hα emissions observed around the Herbig star MWC 1080, we have performed a high-resolution near-infrared (NIR) spectroscopic observation using the Immersion Grating Infrared Spectrograph. In the NIR H and K bands, we detected various emission lines (six hydrogen Brackett lines, seven H{sub 2} lines, and an [Fe ii] line) and compared their spatial locations with the optical (Hα and [S ii]) and radio ({sup 13}CO and CS) line maps. The shock-induced H{sub 2} and [Fe ii] lines indicate the presence of multiple outflows, consisting of at least three associated young stars in this region. The kinematics of H{sub 2} and [Fe ii] near the northeast (NE) cavity edge supports the idea that the NE main outflow from MWC 1080A is the blueshifted one with a low inclination angle. The H{sub 2} and [Fe ii] lines near the southeast molecular region newly reveal that additional highly blueshifted outflows originate from other young stars. The fluorescent H{sub 2} lines were found to trace photodissociation regions formed on the cylindrical surfaces of the main outflow cavity, which are expanding outward with a velocity of about 10–15 km s{sup −1}. For the Hα emission, we identify its components associated with two stellar outflows and two young stars in addition to the dominant component of MWC 1080A scattered by dust. We also report a few faint Hα features located ∼0.4 pc away in the southwest direction from MWC 1080A, which lie near the axes of the NE main outflow and one of the newly identified outflows.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Characterizing the surface compositions of supported bimetallic PtSn clusters: Effects of cluster-support interactions and surface adsorbates

PtSn bimetallic clusters on TiO2(110) and highly oriented pyrolytic graphite (HOPG) surfaces have been characterized by scanning tunneling microscopy, low energy ion scattering (LEIS), Xray photoelectron spectroscopy, and temperature programmed desorption (TPD); density functional theory (DFT) calculations have also been performed to better understand adsorption of CO and D2 on the PtSn surfaces. On TiO2 at coverages of 2 ML of Pt and 2 ML of Sn, exclusively bimetallic clusters are formed for both orders of deposition because clusters of the first metal completely cover the surface such that all atoms of the second metal are incorporated into the existing clusters. In contrast, on HOPG, the high mobility and weak cluster-support interactions on HOPG result in much larger 2 ML monometallic clusters (~30 Å high) that do not completely cover the surface, and deposition of the second metal produces larger clusters as well as smaller ones. Despite the difference in cluster morphologies for the different orders of deposition and supports, the LEIS experiments demonstrate that in all cases, the PtSn clusters are rich in Sn at the surface, as expected based on the lower surface free energy for Sn compared to Pt. Furthermore, the +0.2 eV shift in the Sn(3d5/2) binding energy observed on all surfaces in the presence of Pt is consistent with PtSn alloy formation. Deposition of 2 ML of Sn on TiO2 produces two-dimensional clusters with oxidation of Sn and reduction of titania at the clustersupport interface, but addition of Pt to the Sn clusters causes Sn to diffuse away from this interface, leaving Sn in the metallic state. TPD experiments on 2 ML Pt/TiO2 with increasing coverages of Sn show that the number of adsorption sites for D2 sharply decreases to nearly zero at 0.5 ML, while CO adsorption decreases to zero only at much higher Sn coverages of 2 ML. DFT studies for Sn modified Pt surfaces and bulk structures demonstrate that for CO adsorption at low Sn coverages (<0.25 ML), the strong Pt-CO interactions induce diffusion of Pt to the cluster surface and the formation of a bulk Pt3Sn alloy, whereas D2 adsorption does not lead to interactions with the Pt surface that are strong enough to induce alloy formation. A single Sn adatom prevents D2 adsorption on four neighboring Pt atoms via site-blocking and the donation of electron density to Pt.

Li, Fangliang↗
DOE OSTI2017

The Diversity of Diffuse Ly α Nebulae around Star-forming Galaxies at High Redshift

We report the detection of diffuse Ly α emission, or Ly α halos (LAHs), around star-forming galaxies at z ≈ 3.78 and 2.66 in the NOAO Deep Wide-Field Survey Boötes field. Our samples consist of a total of ∼1400 galaxies, within two separate regions containing spectroscopically confirmed galaxy overdensities. They provide a unique opportunity to investigate how the LAH characteristics vary with host galaxy large-scale environment and physical properties. We stack Ly α images of different samples defined by these properties and measure their median LAH sizes by decomposing the stacked Ly α radial profile into a compact galaxy-like and an extended halo-like component. We find that the exponential scale-length of LAHs depends on UV continuum and Ly α luminosities, but not on Ly α equivalent widths or galaxy overdensity parameters. The full samples, which are dominated by low UV-continuum luminosity Ly α emitters ( M {sub UV} ≳ −21), exhibit LAH sizes of 5–6 kpc. However, the most UV- or Ly α- luminous galaxies have more extended halos with scale-lengths of 7–9 kpc. The stacked Ly α radial profiles decline more steeply than recent theoretical predictions that include the contributions from gravitational cooling of infalling gas and from low-level star formation in satellites. However, the LAH extent matches what one would expect for photons produced in the galaxy and then resonantly scattered by gas in an outflowing envelope. The observed trends of LAH sizes with host galaxy properties suggest that the physical conditions of the circumgalactic medium (covering fraction, H i column density, and outflow velocity) change with halo mass and/or star formation rates.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

An Optical Spectrum of the Diffuse Galactic Light from BOSS and IRIS

We present a spectrum of the diffuse Galactic light (DGL) between 3700 and 10,000 Å, obtained by correlating optical sky intensity with far-infrared dust emission. We use nearly 250,000 blank-sky spectra from BOSS/SDSS-III together with IRIS-reprocessed maps from the IRAS satellite. The larger sample size compared to SDSS-II results in a factor-of-2 increase in signal to noise. We combine these data sets with a model for the optical/far-infrared correlation that accounts for self-absorption by dust. The spectral features of the DGL agree remarkably well with the features present in stellar spectra. There is evidence for a difference in the DGL continuum between the regions covered by BOSS in the northern and southern Galactic hemispheres. We interpret the difference at red wavelengths as the result of a difference in stellar populations, with mainly old stars in both regions, but a higher fraction of young stars in the south. There is also a broad excess in the southern DGL spectrum over the prediction of a simple radiative transfer model, without a clear counterpart in the north. We interpret this excess, centered at ~6500 Å, as evidence for luminescence in the form of extended red emission. The observed strength of the 4000 Å break indicates that at most ~7% of the dust-correlated light at 4000 Å can be due to blue luminescence. Our DGL spectrum provides constraints on dust scattering and luminescence, independent of measurements of extinction.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Special fractal growth of dendrite copper using a hydrothermal method

Special fractal dendrite Cu nanostructures have been synthesized through a simple hydrothermal method, and the effects of the volume ratio between glycerol and water and the concentration of H{sub 3}PO{sub 3} on the morphologies of dendrite Cu have been studied in detail. The Field emission scanning electron microscopy (FESEM), Transmission electron microscopy (TEM) and X-ray diffraction (XRD) have been used to characterize these Cu products. The results indicate that rhombic diamond and different morphologies of fractal dendrite were prepared because of the accumulation of Cu nuclei based on the diffusion-limited aggregation (DLA) and the nucleation-limited aggregation (NLA) model. Fortunately, symmetrical leaf-like dendrite Cu nanostructures different from Cu dendrites reported before have been obtained. Additionally, an explanation for the growth of fractal dendrite Cu has been discussed carefully. - Graphical abstract: Uniform dendritic Cu are grown through controlling V{sub glycerol/water} in range of 0.6-1.2 and the concentration of H{sub 3}PO{sub 3} in range of 0.06-0.3 M. The rhombic cluster Cu are obtained by decreasing the amount of glycerol. Highlights: > Volume ratio of glycerol/water and concentration of H{sub 3}PO{sub 3} were varied, respectively. > Morphologies of dendritic Cu have some changes. > Leaf-like and rhombic cluster Cu were obtained. > The concentration changes affect the aggregation of Cu crystallites. > The aggregation and crystallographic orientation cause leaf-like Cu nanostructures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Functionalized bimodal mesoporous silicas as carriers for controlled aspirin delivery

The bimodal mesoporous silica modified with 3-aminopropyltriethoxysilane was performed as the aspirin carrier. The samples' structure, drug loading and release profiles were characterized with X-ray diffraction, scanning electron microscopy, N{sub 2} adsorption and desorption, Fourier transform infrared spectroscopy, TG analysis, elemental analysis and UV-spectrophotometer. For further exploring the effects of the bimodal mesopores on the drug delivery behavior, the unimodal mesoporous material MCM-41 was also modified as the aspirin carrier. Meantime, Korsmeyer-Peppas equation f{sub t}=kt{sup n} was employed to analyze the dissolution data in details. It is indicated that the bimodal mesopores are beneficial for unrestricted drug molecules diffusing and therefore lead to a higher loading and faster releasing than that of MCM-41. The results show that the aspirin delivery properties are influenced considerably by the mesoporous matrix, whereas the large pore of bimodal mesoporous silica is the key point for the improved controlled-release properties. - Graphical abstract: Loading (A) and release profiles (B) of aspirin in N-BMMs and N-MCM-41 indicated that BMMs have more drug loading capacity and faster release rate than that MCM-41. Highlights: > Bimodal mesoporous silicas (BMMs) and MCM-41 modified with amino group via post-treatment procedure. > Loading and release profiles of aspirin in modified BMMs and MCM-41. > Modified BMMs have more drug loading capacity and faster release rate than that modified MCM-41.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Characterization and Modeling of Grain Boundary Chemistry Evolution in Ferritic Steels under Irradiation

Ferritic/martensitic (FM) steels such as HT-9, T-91 and NF12 with chromium concentrations in the range of 9-12 at.% Cr and high Cr ferritic steels (oxide dispersion strengthened steels with 12-18% Cr) are receiving increasing attention for advanced nuclear applications, e.g. cladding and duct materials for sodium fast reactors, pressure vessels in Generation IV reactors and first wall structures in fusion reactors, thanks to their advantages over austenitic alloys. Predicting the behavior of these alloys under radiation is an essential step towards the use of these alloys. Several radiation-induced phenomena need to be taken into account, including phase separation, solute clustering, and radiation-induced segregation or depletion (RIS) to point defect sinks. RIS at grain boundaries has raised significant interest because of its role in irradiation assisted stress corrosion cracking (IASCC) and corrosion of structural materials. Numerous observations of RIS have been reported on austenitic stainless steels where it is generally found that Cr depletes at grain boundaries, consistently with Cr atoms being oversized in the fcc Fe matrix. While FM and ferritic steels are also subject to RIS at grain boundaries, unlike austenitic steels, the behavior of Cr is less clear with significant scatter and no clear dependency on irradiation condition or alloy type. In addition to the lack of conclusive experimental evidence regarding RIS in F-M alloys, there have been relatively few efforts at modeling RIS behavior in these alloys. The need for predictability of materials behavior and mitigation routes for IASCC requires elucidating the origin of the variable Cr behavior. A systematic detailed high-resolution structural and chemical characterization approach was applied to ion-implanted and neutron-irradiated model Fe-Cr alloys containing from 3 to 18 at.% Cr. Atom probe tomography analyses of the microstructures revealed slight Cr clustering and segregation to dislocations and grain boundaries in the ion-irradiated alloys. More significant segregation was observed in the neutron irradiated alloys. For the more concentrated alloys, irradiation did not affect existing Cr segregation to grain boundaries and segregation to dislocation loops was not observed perhaps due to a change in the dislocation loop structure with increasing Cr concentration. Precipitation of α’ was observed in the neutron irradiated alloys containing over 9 at.% Cr. However ion irradiation appears to suppress the precipitation process. Initial low dose ion irradiation experiments strongly suggest a cascade recoil effect. The systematic analysis of grain boundary orientation on Cr segregation was significantly challenged by carbon contamination during ion irradiation or by existing carbon and therefore carbide formation at grain boundaries (sensitization). The combination of the proposed systematic experimental approach with atomistic modeling of diffusion processes directly addresses the programmatic need for developing and benchmarking predictive models for material degradation taking into account atomistic kinetics parameters

36 MATERIALS SCIENCE↗
DOE OSTI2011

Preparation and formation mechanism of three-dimensionally ordered macroporous (3DOM) MgO, MgSO{sub 4}, CaCO{sub 3}, and SrCO{sub 3}, and photonic stop band properties of 3DOM CaCO{sub 3}

Three-dimensionally ordered macroporous (3DOM) magnesium (Mg) oxide (MgO), MgSO{sub 4}, calcium (Ca) carbonate (CaCO{sub 3}), and strontium (Sr) carbonate (SrCO{sub 3}) were prepared using a colloidal crystal of polymer spheres as a template. Ethanol or ethanol-water solution of metal salts (acetate or nitrate) and citric acid was infiltrated into the void of the colloidal crystal template of a monodispersed poly(methyl methacrylate) (PMMA) sphere. Heating of this PMMA-metal salt-citric acid composite produced the desired well-ordered 3DOM materials with a high pore fraction, which was confirmed by powder X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and ultraviolet-visible (UV-vis) diffuse reflectance spectra. The presence of citric acid is crucial for production of the 3DOM structures. Reaction of citric acid with metal salt produces metal citrate solid in the void of PMMA spheres, which is necessary to maintain the 3DOM structure during the calcination process. 3DOM CaCO{sub 3} shows opalescent colors because of it's photonic stop band properties. - Graphical abstract: Well-ordered 3-dimensionally ordered macroporous MgO, MgSO{sub 4}, CaCO{sub 3}, and SrCO{sub 3} materials were obtained in a high pore fraction. Highlights: > An easy preparation method of 3D ordered macroporous (3DOM) MgO, MgSO{sub 4}, CaCO{sub 3}, and SrCO{sub 3} materials. > Their structural characterization. > Their formation mechanism. > Photonic properties of 3DOM CaCO{sub 3}.

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

The energetics and dynamics of confinement in flexible frameworks and molecular confinement

Porous frameworks form the chemical and structural basis for critical technologies in separations, catalysis, nuclear waste containment and biomedical applications. Hundreds of zeolites and metal organic frameworks (MOFs) have been synthesized, and their ability to separate and store hydrogen, methane and carbon dioxide has been investigated both experimentally and theoretically. Nevertheless, a fundamental and systematic molecular-level understanding of the thermodynamic and structural factors governing the stability and guest-host interactions in these materials lags behind focused studies of specific systems. Because the guest molecules interact with each other and with the host framework, molecular confinement is a finely balanced and complex phenomenon. The ability of the guest molecules to bind and diffuse through the pores is determined by the nature of the host framework which, in turn, responds to the nature and concentration of guest molecules and to pressure and temperature. The work explores how framework flexibility, tailored by structure, composition, temperature and pressure, is a general phenomenon, similar in nature but variable in extent, in both zeolites and MOFs and is part of a free energy landscape in which framework-guest interactions, pressure, and temperature result in changes in framework geometry and, in some cases, phase transitions. These subtle and/or pronounced changes in lattice geometry, energetics, and dynamics can play a decisive role in confinement and in differentiating the binding of molecules of similar size. The free energy landscape created by these structural changes links polymorphism, amorphization, “breathing,” “gate opening” and confinement. Specifically, the generality of such behavior arises from commonalities in lattice dynamics and energetics of frameworks containing a combination of strong rigid bonds and weaker more flexible deformation modes. Identifying and describing these common and collective phenomena is the focus of the research on a selected group of zeolites and MOFs. Structural studies using X-ray and neutron diffraction explore the mechanical functionality of these important materials, specifically how framework materials respond to changes in temperature, pressure and guest loading. These structural studies are combined with calorimetric measurements, using techniques uniquely developed in the participating laboratories, of heats of formation, heat capacities and entropies, and guest-host interactions. The experimental thermodynamic studies are complemented by inelastic neutron scattering studies of the lattice dynamics related both to framework vibrations and to guest-host interactions. The report below summarizes the work done at UC Davis, which is complemented by work done at BYU (Woodfield) and Virginia Tech (Ross).

36 MATERIALS SCIENCE↗

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