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Experimental studies of gas trapping in amorphous ice and thermal modelling of comets: Implications for Rosetta

The trapping of mixtures of CO, CH4, N2 and Ar in amorphous water ice was studied experimentally. It is shown that the ice particles could not have been formed at a higher temperature and, subsequently, cool down. Experiments where ice was deposited at elevated temperatures, then cooled down and gas was flowed into the ice, showed that the amount of trapped gas depends only on the highest temperature at which the ice was formed, or resided, prior to cooling and gas flow into it. Consequently, the cometary ice had to be formed at approx. 48 K and the ice is therefore amorphous. The thermal profile of a comet in Halley's orbit was calculated, including the build-up of an insulating dust layer. It was found that an insulating dust layer a few cm thick is enough to choke most of the water emission from the surface. A similar thermal model was calculated for comet P/Temple-1, a candidate for both CRAF and Rosetta (CNSR) missions. The temperature at a depth of 10 m is approx. 160 K for all models considered and, hence, the ice at this depth is crystalline. A crystalline ice layer 40 to 240 m thick was found to overly the gas-laden amorphous ice. Consequently, it should be difficult for the probes of the two comet missions to sample pristine amorphous ice, unless they are aimed at the bottom of an active crater.

Bar-Nun, Akiva↗

Fundamental Mixing and Combustion Experiments for Propelled Hypersonic Flight

Two experiments have been conducted to acquire data for the validation of computational fluid dynamics (CFD) codes used in the design of supersonic combustors. The first experiment is a study of a supersonic coaxial jet into stagnant air in which the center jet is of a light gas, the coflow jet is of air, and the mixing layer between them is compressible. The jet flow field is characterized using schlieren imaging, surveys with Pitot, total temperature and gas sampling probes, and RELIEF velocimetry. VULCAN, a structured grid CFD code, is used to solve for the nozzle and jet flow. The second experiment is a study of a supersonic combustor consisting of a diverging duct with single downstream-angled wall injector. Entrance Mach number is 2 and enthalpy is nominally that of Mach 7 flight. Coherent anti-Stokes Raman spectroscopy (CARS) has been used to obtain nitrogen temperature in planes of the flow, and surface pressures and temperatures have also been acquired. Modern-design-of-experiment techniques have been used to maximize the quality of the data set.

Cutler, A. D.↗

Probing the Surface Structure of Semiconductor Nanoparticles by DNP SENS with Dielectric Support Materials

Surface characterization is crucial for understanding how the atomic-level structure affects the chemical and photophysical properties of semiconducting nanoparticles (NPs). Solid-state nuclear magnetic resonance spectroscopy (NMR) is potentially a powerful technique for the characterization of the surface of NPs, but it is hindered by poor sensitivity. Dynamic nuclear polarization surface enhanced NMR spectroscopy (DNP SENS) has previously been demonstrated to enhance the sensitivity of surface-selective solid-state NMR experiments by 1–2 orders of magnitude. Established sample preparations for DNP SENS experiments on NPs require the dilution of the NPs on mesoporous silica. Using hexagonal boron nitride ($h$-BN) to disperse the NPs doubles DNP enhancements and absolute sensitivity in comparison to standard protocols with mesoporous silica. Alternatively, precipitating the NPs as powders, mixing them with $h$-BN, and then impregnating the powdered mixture with radical solution leads to further 4-fold sensitivity enhancements by increasing the concentration of NPs in the final sample. This modified procedure provides a factor of 9 improvement in NMR sensitivity in comparison to previously established DNP SENS procedures, enabling challenging homonuclear and heteronuclear 2D NMR experiments on CdS, Si, and Cd 3 P 2 NPs. These experiments allow NMR signals from the surface, subsurface, and core sites to be observed and assigned. For example, we demonstrate the acquisition of DNP-enhanced 2D 113 Cd– 113 Cd correlation NMR experiments on CdS NPs and natural isotropic abundance 2D 13 C– 29 Si HETCOR of functionalized Si NPs. These experiments provide a critical understanding of NP surface structures.

36 MATERIALS SCIENCE↗

Focus: Two-dimensional electron-electron double resonance and molecular motions: The challenge of higher frequencies

The development, applications, and current challenges of the pulsed ESR technique of two-dimensional Electron-Electron Double Resonance (2D ELDOR) are described. This is a three-pulse technique akin to 2D Exchange Nuclear Magnetic Resonance, but involving electron spins, usually in the form of spin-probes or spin-labels. As a result, it required the extension to much higher frequencies, i.e., microwaves, and much faster time scales, with π/2 pulses in the 2-3 ns range. It has proven very useful for studying molecular dynamics in complex fluids, and spectral results can be explained by fitting theoretical models (also described) that provide a detailed analysis of the molecular dynamics and structure. We discuss concepts that also appear in other forms of 2D spectroscopy but emphasize the unique advantages and difficulties that are intrinsic to ESR. Advantages include the ability to tune the resonance frequency, in order to probe different motional ranges, while challenges include the high ratio of the detection dead time vs. the relaxation times. We review several important 2D ELDOR studies of molecular dynamics. (1) The results from a spin probe dissolved in a liquid crystal are followed throughout the isotropic → nematic → liquid-like smectic → solid-like smectic → crystalline phases as the temperature is reduced and are interpreted in terms of the slowly relaxing local structure model. Here, the labeled molecule is undergoing overall motion in the macroscopically aligned sample, as well as responding to local site fluctuations. (2) Several examples involving model phospholipid membranes are provided, including the dynamic structural characterization of the boundary lipid that coats a transmembrane peptide dimer. Additionally, subtle differences can be elicited for the phospholipid membrane phases: liquid disordered, liquid ordered, and gel, and the subtle effects upon the membrane, of antigen cross-linking of receptors on the surface of plasma membrane, vesicles can be observed. These 2D ELDOR experiments are performed as a function of mixing time, T{sub m}, i.e., the time between the second and third π/2 pulses, which provides a third dimension. In fact, a fourth dimension may be added by varying the ESR frequency/magnetic field combination. Therefore, (3) it is shown how continuous-wave multifrequency ESR studies enable the decomposition of complex dynamics of, e.g., proteins by virtue of their respective time scales. These studies motivate our current efforts that are directed to extend 2D ELDOR to higher frequencies, 95 GHz in particular (from 9 and 17 GHz), in order to enable multi-frequency 2D ELDOR. This required the development of quasi-optical methods for performing the mm-wave experiments, which are summarized. We demonstrate state-of-the-art 95 GHz 2D ELDOR spectroscopy through its ability to resolve the two signals from a spin probe dissolved in both the lipid phase and the coexisting aqueous phase. As current 95 GHz experiments are restricted by limited spectral coverage of the π/2 pulse, as well as the very short T{sub 2} relaxation times of the electron spins, we discuss how these limitations are being addressed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Photo-Scanning Electrochemical Microscopy on the Nanoscale with Through-Tip Illumination

Scanning electrochemical microscopy (SECM) has previously been employed in probing photoelectrochemical processes at semiconductor surfaces. Yet, the spatial resolution of these studies has not yet matched the nanoscale SECM resolution attained without substrate illumination. Herein, we introduce nanoscale photo-SECM with a glass-sealed, polished tip simultaneously serving as a nanoelectrode and a light guide to produce a microscopic light spot on the substrate surface. The advantages of this approach are demonstrated by comparing current transients obtained using through-tip and global illumination of the sample. The spot of light on the substrate surface facing the nanotip was sufficiently bright to measure the diffusion-controlled positive feedback current in good agreement with the theory. Here, we employed this approach for high-resolution photoelectrochemical mapping of ferrocenemethanol oxidation and oxygen evolution reactions at the Nb:TiO 2 rutile (110) single crystal surface. The images obtained using 40-50 nm radius tips showed only minor and random variations in photoelectrochemical reactivity for both processes, pointing to essentially uniform distribution of the Nb dopant over the TiO 2 surface and no measurable segregation on the ~50 nm scale.

14 SOLAR ENERGY↗

A High-Reflectivity, Ambient-Stable Graphene Mirror for Neutral Atomic and Molecular Beams

We report a He and H{sub 2} diffraction study of graphene-terminated Ru(0001) thin films grown epitaxially on c-axis sapphire. Even for samples exposed for several weeks to ambient conditions, brief annealing in ultrahigh vacuum restored extraordinarily high specular reflectivities for He and H{sub 2} beams (23% and 7% of the incident beam, respectively). The quality of the angular distributions recorded with both probes exceeds the one obtained from in-situ prepared graphene on Ru(0001) single crystals. Our results for graphene-terminated Ru thin films represent a significant step toward ambient tolerant, high-reflectivity curved surface mirrors for He-atom microscopy.

36 MATERIALS SCIENCE↗

Fermi level pinning at the Ge(001) surface—A case for non-standard explanation

To explore the origin of the Fermi level pinning in germanium, we investigate the Ge(001) and Ge(001):H surfaces. The absence of relevant surface states in the case of Ge(001):H should unpin the surface Fermi level. This is not observed. For samples with donors as majority dopants, the surface Fermi level appears close to the top of the valence band regardless of the surface structure. Surprisingly, for the passivated surface, it is located below the top of the valence band allowing scanning tunneling microscopy imaging within the band gap. We argue that the well known electronic mechanism behind band bending does not apply and a more complicated scenario involving ionic degrees of freedom is therefore necessary. Experimental techniques involve four point probe electric current measurements, scanning tunneling microscopy, and spectroscopy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The effects of surface roughness on specular diagnostics in shocked experiments

Many shock experiments, whether impact, laser, or magnetically driven, use reflected optical light from shocked samples to diagnose their material properties. Specifically, optical velocimetry diagnostics, which do not require absolute power measurements, are regularly used to obtain equation-of-state information of materials. However, new diagnostics will be necessary to expand the realm of measured material properties, and many useful diagnostic techniques do require absolute measurements. Thus, it is important to understand what happens at the reflective surface of shock experiments, and the effect scattering has on the light collection of optical probes. To this end, we present results from experiments done to observe the behavior of a reflected beam from a specular coating on an optical window during shock impact. We find that the specular condition of the coating is adversely affected by the shock front, but this can be mitigated by minimizing roughness on the surface preceding the coating.

47 OTHER INSTRUMENTATION↗

Site and endmember spectra of terrestrial vegetation and soils for the Colorado Headwaters Ecological Spectroscopy Study, June-July 2025

This dataset provides site and endmember spectra collected during the 2025 Colorado Headwaters Ecological Spectroscopy Study (CHESS) campaign. The site spectra were collected to help validate airborne hyperspectral data acquired by the National Ecological Observatory Network's aerial observation platform (NEON AOP). Endmember spectra were collected to augment existing spectral libraries with additional samples of bare surfaces and non-photosynthetic vegetation. All measurements were acquired with an Analytical Spectral Devices (ASD) FieldSpec4 Hi-Res NG (Next Generation) spectroradiometer, which records radiance at 1nm (nanometer) intervals from the ultraviolet to the short-wave infrared (350-2500 nm). The dataset includes spectra measured at meadow sites where the CHESS team also collected vegetation samples for trait analyses. The site spectra were collected with the ASD FieldSpec4 palm grip attachment using an 8° field-of-view foreoptic. Site spectra are integrated measurements of the entire surface within the foreoptic’s field of view. For site-level spectra, the sun is the illumination source. A Spectralon panel mounted on a tripod was used for instrument optimization and white reference measurements for all site spectra. Site spectra were acquired within two hours of solar noon and within 48 hours of a NEON AOP overflight. Site spectra are labeled by date, sampling area, and site number according to the naming conventions of the CHESS campaign’s data management plan. The dataset also contains endmember spectra in the following categories: photosynthetic vegetation (PV), non-photosynthetic vegetation (NPV), bare (soil/rock), and flowers. Endmember measurements were acquired using either the contact probe or the leaf clip attachments of the ASD FieldSpec4. In these configurations, the bulb inside the spectrometer provides the light source for the measurements. The spectrometer was optimized and white reference measurements were recorded using the circular white pucks attached to the contact probe and leaf clip. Because they do not rely on solar illumination, contact probe and leaf clip measurements were collected during a broader time frame than the palm grip site spectra. Some endmembers were measured at CHESS meadow sites, while others were collected within the larger sampling area or in nearby locations (e.g. Gothic Townsite) with similar characteristics. Radiance, reflectance, and metadata files are split into three subfolders according to measurement type: proximal/palm grip (prx), contact probe (cp), and leaf clip (lc). Radiance spectra are provided in ASD file format (.asd file extension). All ASD files can be opened using the provided scripts. Metadata is provided in two formats: CSV file format (no geolocation) and GEOJSON file format (includes geolocation for each spectra). The dataset includes a set of pre-processed reflectance spectra as CSV files (yyyymmdd_rfl.csv). The python scripts and jupyter notebook used to calculate reflectance spectra from the ASD radiance data is included here and was previously published at: https://doi.org/10.3334/ORNLDAAC/2446. There is also a folder of JPEG photographs corresponding to selected spectra. We include a protocol document with detailed steps for ASD FieldSpec4 assembly and operations. This data additionally contains a file level metadata (flmd.csv) and data dictionary (dd.csv) file. Geospatial information: Geospatial data for mapping measurement site locations are in the files CHESS_polygons_lai_UTM.geojson, CHESS_polygons_shrub_UTM.geojson, and CHESS_polygons_meadow_UTM.geojson in the companion geospatial package for the 2025 CHESS campaign, ‘CHESS 2025: Location data for field observations and sampling’ (Henderson et al., 2026). CHESS Project Description: The Colorado Headwaters Ecological Spectroscopy Study (CHESS) comprised a multi-week airborne remote sensing and field observation campaign in the Upper Gunnison Basin, Colorado, conducted in June and July of 2025. Airborne remote sensing was conducted by the National Ecological Observatory Network Airborne Observation Platform (NEON AOP), concurrent with a field campaign run by the Rocky Mountain Biological Laboratory (RMBL), the Lawrence Berkeley National Laboratory (LBNL) and SLAC National Accelerator Laboratory Watershed Function Science Focus Area (SFA), and NASA-JPL (Jet Propulsion Laboratory) Earth Surface Mineral Dust Source Investigation (EMIT) program. Between June 10 and July 18, 2025, the NEON AOP flight team collected high-resolution aerial imaging spectroscopy and Light Detection and Ranging (LiDAR) data over three domains: the Upper East River (CRBU), Almont Triangle (ALMO), and the Upper Taylor Basin (UPTA). In coordination with the flights, a field campaign acquired ground-truth observations, including observations of vegetation composition, foliar traits, forest demography, and subsurface properties in 18 core sampling areas within the domains. Additional surface water observations were taken at over 380 point locations. All CHESS campaign datasets can be found within the CHESS ESS-DIVE data portal: https://data.ess-dive.lbl.gov/portals/chess. Funding Acknowledgment: This research was carried out at the Jet Propulsion Laboratory, California Institute of Technology, under a contract with the National Aeronautics and Space Administration (80NM0018D0004) and was funded by EMIT Extended Mission Phase E Science.

2018 NEON and 2025 CHESS Campaigns↗

Probing the interaction of U (VI) with phosphonate-functionalized mesoporous silica using solid-state NMR spectroscopy

The fundamental interaction of U (VI) with diethylphosphatoethyl triethoxysilane functionalized SBA-15 mesoporous silica is studied by macroscopic batch experiments and solid-state NMR spectroscopy. DPTS-functionalized silica has been shown to extract U (VI) from nitric acid solutions at or above pH 3. Extraction is dependent on pH and ionic strength. Single-pulse 31 P NMR on U (VI) contacted samples revealed that U (VI) only interacts with a fraction of the ligands present on the surface. At pH 4 the U (VI) extraction capacity of the material is limited to 27–37% of the theoretical capacity, based on ligand loading. We combined single pulse 31 P NMR on U (VI) -contacted samples with batch studies to measure a ligand-to-metal ratio of approximately 2 : 1 at pH 3 and 4. Batch studies and cross-polarization NMR measurements reveal that U (VI) binds to deprotonated phosphonate and/or silanol sites. We use 31 P– 31 P DQ-DRENAR NMR studies to compare the average dipolar coupling between phosphorus spins for both U (VI) -complexed and non-complexed ligand environments. Furthermore, these measurements reveal that U (VI) extraction is not limited by inadequate surface distribution of ligands, but rather by low stability of the surface phosphonate complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Micrometer to Atomic Scale Characterisation of Primitive Astromaterials Using A Novel Method, Metis-Fa: A Coordinated Atom Probe Tomography, Transmission Electron Microscopy and NanoSIMS Approach

Introduction: Presolar grains preserve isotopic, chemical and microstructural records of physical and chemical processing, and formation mechanisms within a vast range of evolved stellar systems, the interstellar medium, solar nebula and their parent bodies. These evolutionary records are preserved at the micrometric to atomic scale, requiring coordinated studies to expand our understanding of evolutionary processes occurringthroughout ours and external stellar systems [1]. NanoSIMS enabled rapid in situ identification and isotopic characterisation of presolar grains and their stellar origins using 17O/16O and 18O/16O, and 13C/12C isotopic ratios [1]. Coordination with transmission electron microscopy (TEM) revealed crystallographic and localised contextual relationships and quantitively constrained their major and minor compositions [1]. However, trace elements cannot be quantified, the most sensitive geochemical tracers of environmental conditions, essential to unravelling the chemical record of their evolutionary pathway and parent stellar systems [2-3] . Furthermore, owing to the combination of technical limitations (only 5 – 7 isotopes can be measured per NanoSIMS run) and their small grain sizes of 100 nm < 3 μm (with rare exceptions in nanodiamonds (2 nm ≤) and SiC (< 40 μm)), the number of measurable isotopes per grain volume is limited [1,3] . Through more comprehensive isotopic studies of presolar grains, NanoSIMS studies have shown the importance of the latter, identifying Fe and Mg as important indicators of nuclear synthetic processing and their stellar origins, respectively [4- 5]. Coordination of NanoSIMS and Atom Probe Tomography (APT) revealed morphological signatures, and isotopic and chemical signatures at major to trace levels without requirements for preselection of elements [6]. However, crystallographic signatures in localized contextual relationships cannot be measured. Consequently, coordination of NanoSIMS, TEM and APT is essential to gain access to almost all contextual, structural and geochemical signatures within each presolar grain.Transmission electron microscopy requires a 100 nm thin lamella which is unstable in APT and would not produce any viable data. Atom probe tomography requires a needle-shaped specimen which when measured in TEM removes the local context, impacts the quality of the TEM diffraction images due to the shank angle of the needle, and can alter the chemistry of beam sensitive materials from the higher degree of surface exposure at the tip. To address these issues, we developed METIS-Fa (Multi-technical measurements of Electron Transparent materials using an Indium Sandwich - a FIB approach). A novel method which enables coordination of NanoSIMS, TEM and APT for generalized and targeted studies of individual grains, including beam sensitive materials, without compromising sample preparation requirements for TEM and APT. This method requires only indium and a Focus Ion Beam (FIB), minimizing the movement of fragile materials while still enabling preparation of TEM lamella into APT needles. Samples: Initial experimental development and testing of the method occurred at Astromaterials Research and Exploration Science (ARES), Johnson Space Centre (JSC), NASA and APT measurements and needle preparation occurred at JdLC, Curtin University. Synthetic silicate samples were used as analogs for presolar silicates when performing a trial run of the method. Samples were extracted from a polished thin section created at JSC, NASA, comprised of 38 wt.% Si, 17 wt.% FeO, 13 wt.% MgO, 12 wt.% Al, 11 wt.% Ca based on electron microprobe analysis (EMPA) [8] . Experimental details, pressure and temperature conditions were presented in [8] and references therein. Testing of the capability to target individual grains in mineral matrices using this method for acquisition in APT, measured matrix regions in meteoritic thin sections of primitive meteorites. These meteorites and their identified presolar grains for future targeted studies are detailed in [9]. Techniques: The TEM-FIB lamella were prepared using a FIB. An e-beam assisted pt deposition was used as a protective coating for the synthetic and meteoritic samples. When targeting individual grains, a secondary e-beam assisted pt deposition button is placed over the desired grain before the protective coating to denote its location. A JEOL 2500SE field-emission TEM was used for high-resolution imaging, energy-dispersive X-ray (EDX) and electron diffraction data.TheMETIS-Fa method was experimentally designed, tested and executed using a FIB at ARES, JSCNASA. Needles for APT were prepared using the Tescan Lyra3 GM Dual Beam Focus Ion Beam (FIB) Field Emission SEM (FE-SEM) at the JdLC, Curtin University. Atom probe tomography measurements were conducted using a CAMECA Local Electrode Atom Probe, LEAP 4000X HR. Two pure indium needles were analyzed initially to constraining acquisition parameters and stability under the beam. Manual acquisition was required to maintain evaporation of specimen’s at the apex and monitor interactions with measurement parameters. Experimental Design: Indium foil is pressed onto an Al stub with a pneumatic press and mounted into the FIB adjacent to the TEM-FIB lamella of interest. Using a FIB, two indium slices (5 μm x ~300 nm x 3 μm) are extracted from indium foil and aligned with the TEM-FIB lamella before touching the TEM-FIB lamella. Each slice is then attached through cold welding to the FIB-TEM lamella. This approach eliminates the need for chemical treatments and proved effective for aligning the Indium within the region of interest for APT, holding it in place for up to 4 days during testing.Once both indium slices are attached within their pre-determined region per grain targeting requirements, they are gradually melted onto the FIB-TEM lamella.When targeting a specific grain, measurements should be taken of the pt button and its distance from edge to edge of the lamella before and after sandwiching. A secondary button should be placed over the same region after the Indium slices have been attached to improve precision when preparing APT needles. Results: Figure 1 shows two indium slices melted onto a FIB-TEM lamella, adding additional bulk for preparation into APT needles as shown in Figure 2 [7] . The latter was essential so samples could be measured in TEM and APT without compromising sample preparation requirements and consequently data quality and acquisition stability. METIS-Fa proved effective forimproving geometry. Figure 3 shows a successful APTrun of the synthetic silicate. EMPA, TEM and APTshowed no chemical alterations. During targetingtesting, a solar silicate grain was successfully identifiedand measured in TEM, and prepared into an APTneedle. However, the indium was melted too long during sample preparation, causing expansion andformation of internal porosity leading to sample loss.Conclusion: METIS-Fa greatly expands the number of isotopic and chemical signatures measured per grain volume, and enables measurements of contextual, structural, crystallographic, isotopic and geochemical signatures within individual grains. Gaining access to such a vast range of evolutionary signatures required for expanding our understanding of external stellar and planetary systems and the evolution of our solar system. This method was designed for application to a vast range of phases including being sensitive materials and thus provides a way for coordination of NanoSIMS, TEM and APT not just for the study of presolar grains and by extension primitive astromaterials, but studies in a vast range of other fields including the geosciences and material sciences.Acknowledgments: Thankyou to ARES, JSC, NASA; JdLC Curtin University and Space Science Technology Centre for the use of laboratory facilities and funding [confirm].

Nicole D Nevill↗

Mass Spectrometers in Deep Space Missions

Mass spectrometers have been included in the payloads of several deep space missions over the past three decades. Our laboratory has designed and developed mass spectrometers for the Galileo Probe into the atmosphere of Jupiter, the Pioneer Venus Orbiter, the Cassini Orbiter Mission to Saturn, the Cassini/Huygens Probe Mission to Saturn's moon Titan, the Nozomi Mission to Mars, and most recently the CONTOUR comet nucleus flyby mission. Each mission has required attention to miniaturization, autonomous sampling, and consideration of the special hazards and measurement requirements of the target environment. Development ongoing in our laboratory includes further miniaturization, improved performance in the areas of sensitivity and precision for the important isotope measurements, and adaptation for the unusual environments to be encountered in locations such as the surface or subsurface of Europa or Mars. Various aspects of both the technical implementation of these delivered and planned experiments and the science drivers will be described.

Mahaffy, Paul↗

In situ SEM and ToF-SIMS analysis of IgG conjugated gold nanoparticles at aqueous surfaces

In this study, we report new results of in situ study of 5 nm goat anti-mouse IgG gold nanoparticles in a novel portable vacuum compatible microfluidic device using scanning electron microscope (SEM) and time-of-flight secondary ion mass spectrometry (ToF-SIMS). The unique feature of the liquid flow cell is that the detection window is open to the vacuum allowing direct probing of the liquid surface. The flow cell is composed of a silicon nitride (SiN) membrane and polydimethylsiloxane (PDMS), and it is fully compatible with vacuum operations for surface analysis. The aperture can be drilled through the 100 nm SiN membrane using a focused ion beam. Characteristic signals of the conjugated gold nanoparticles were successfully observed through the aperture by both energy-dispersive X-ray spectroscopy (EDX) in SEM and ToF-SIMS. Comparison was also made among wet samples, dry samples, and liquid sample in the flow cell using SEM/EDX. Stronger gold signal can be observed in our novel portable device by SEM/EDX compared with the wet or dry samples, respectively. Our results indicate that analyses of the nanoparticle components are better made in their native liquid environment. This is made possible using our unique microfluidic flow cell.

aqueous surface↗

Correlating Titania Nanostructured Morphologies with Performance as Anode Materials for Lithium-Ion Batteries

Titanium oxide is a ubiquitous and commonly used material in the environment. Herein, we have systematically probed the use of various hydrothermally derived titania (TiO2) architectures including zero-dimensional (0D) nano-particles, one-dimensional (1D) nanowires, and three-dimensional (3D) urchin-like motifs as anode materials for lithium- ion batteries. The structure and morphology of these nanomaterials were characterized using electron microscopy. The surface areas of these materials were quantitatively analyzed through Brunauer-Emmett-Teller (BET) adsorption measurements and were found to be relatively similar for both 1D and 3D samples with a slightly higher surface area associated with the 0D nanoparticles. Hence, to normalize for the surface area effect, readily available 0D commercial nanoparticles (Degussa P25), which possessed a similar surface area to that of as-prepared 1D and 3D materials, were also analyzed. Electrochemical analysis revealed a superior performance of hydrothermally derived 3D urchin-like motifs as compared with both as-prepared 0D and 1D samples as well as commercial Degussa P25. Our studies suggest the greater overall importance of morphology as opposed to surface area in dictating the eficiency of the Li ion diffusion process. Specifically, the 3D urchins yielded consistent rate capabilities, delivering 214, 167, 120, 99, and 52 mAh/g under corresponding discharge rates of 0.1, 1, 10, 20, and 50 C, respectively. Moreover, these 3D motifs gave rise to a stable cycling performance, exhibiting a capacity retention of ~90% in cycles 1-100 under a discharge rate of 1 C. Furthermore, the rate capability and cycling performance of our 3D hierarchical motifs were (i) comparable to those of anatase TiO /TiO -(B) hybrid structures even with little if any electrochemically promising bronze (B) phase herein and (ii) clearly nced as compared with previous results using similar anatase 3D microspheres.

25 ENERGY STORAGE↗

TDCOSMO. X. Automated modeling of nine strongly lensed quasars and comparison between lens-modeling software

When strong gravitational lenses are to be used as an astrophysical or cosmological probe, models of their mass distributions are often needed. We present a new, time-efficient automation code for the uniform modeling of strongly lensed quasars with GLEE, a lens-modeling software for multiband data. By using the observed positions of the lensed quasars and the spatially extended surface brightness distribution of the host galaxy of the lensed quasar, we obtain a model of the mass distribution of the lens galaxy. We applied this uniform modeling pipeline to a sample of nine strongly lensed quasars for which images were obtained with the Wide Field Camera 3 of the Hubble Space Telescope. The models show well-reconstructed light components and a good alignment between mass and light centroids in most cases. We find that the automated modeling code significantly reduces the input time during the modeling process for the user. The time for preparing the required input files is reduced by a factor of 3 from ~3 h to about one hour. The active input time during the modeling process for the user is reduced by a factor of 10 from ~ 10 h to about one hour per lens system. This automated uniform modeling pipeline can efficiently produce uniform models of extensive lens-system samples that can be used for further cosmological analysis. A blind test that compared our results with those of an independent automated modeling pipeline based on the modeling software Lenstronomy revealed important lessons. Quantities such as Einstein radius, astrometry, mass flattening, and position angle are generally robustly determined. Other quantities, such as the radial slope of the mass density profile and predicted time delays, depend crucially on the quality of the data and on the accuracy with which the point spread function is reconstructed. Better data and/or a more detailed analysis are necessary to elevate our automated models to cosmography grade. Nevertheless, our pipeline enables the quick selection of lenses for follow-up and further modeling, which significantly speeds up the construction of cosmography-grade models. This important step forward will help us to take advantage of the increase in the number of lenses that is expected in the coming decade, which is an increase of several orders of magnitude.

79 ASTRONOMY AND ASTROPHYSICS↗

Three dimensional imaging and analysis of a single nano-device at the ultimate scale using correlative microscopy techniques

The analysis of a same sample using nanometre or atomic-scale techniques is fundamental to fully understand device properties. This is especially true for the dopant distribution within last generation nano-transistors such as MOSFET or FINFETs. In this work, the spatial distribution of boron in a nano-transistor at the atomic scale has been investigated using a correlative approach combining electron and atom probe tomography. The distortions present in the reconstructed volume using atom probe tomography have been discussed by simulations of surface atoms using a cylindrical symmetry taking into account the evaporation fields. Electron tomography combined with correction of atomic density was used so that to correct image distortions observed in atom probe tomography reconstructions. These corrected atom probe tomography reconstructions then enable a detailed boron doping analysis of the device.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Analysis of Composition B Sphere Impact Fragmentation Experiments

Since energetic material fragmentation governs the surface area available for burning and potential escalation to violent reaction modes (e.g., deflagration-to-­detonation transition and XDT modes), it is critical that hazard response models accurately capture impact damage response. The objective of this work is to analyze recent Composition B sphere impact experiments conducted by Naval Air Warfare Center Weapons Division (NAWCWD) that probe fragmentation response for impact speeds from 27 to 127 m/s. In those experiments, fragment size distribution was measured by dry sieving damaged samples. A power law relationship was developed for the normalized cumulative fragment number as a function of the normalized fragment mass, (N/ N$_{tot}$ = A (M$_{bin}$/ M$_{avg}$ ) n , across all impact speeds. The power law fits demonstrated good agreement with the experimental data. We also correlated the power law fitting parameters to the impact speed. The power law prefactor, A, obeyed a polynomial relationship while the power law exponent, n, obeyed a linear relationship in impact speed. While this preliminary analysis shows good agreement with Composition B fragmentation data, it was based on experiments over a limited range of impact speeds and a single sample size. Future modeling-­based studies are critical to improve our understanding of fragmentation response and to more confidently extrapolate to larger length-­scales and higher impact speeds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Status of SRNL radiological field lysimeter experiment-Year 1

The Savannah River National Laboratory (SRNL) Radiological Field Lysimeter Experiment is a one-of-a-kind field facility designed to study radionuclide geochemical processes at a larger spatial scale (from grams to tens of kilograms sediment) and temporal scale (from months to 10 years) than is readily afforded through laboratory studies. The lysimeter facility is intended to capture the natural heterogeneity of moisture and temperature regimes in the vadose zone, the unsaturated subsurface region between the surface soil and the underlying aquifer. The 48 lysimeter columns, which contain various radionuclides (and stable iodine), were opened to rainfall infiltration on July 5, 2012. The objective of this report is to provide a status of the lysimeter facility operations and to compile data collected during FY13, including leachate volume, rainfall, and soil moisture and temperature in situ probe data. Radiological leachate data are not presented in this document but will be the subject of a separate document.1 Leachate samples were collected quarterly and shipped to Clemson University for radiological analyses. Rainfall, leachate volume, moisture and temperature probe data were collected continuously. During operations of the facility this year, there were four safety or technical concerns that required additional maintenance: 1) radioactivity was detected in one of the overflow bottles (captured water collected from the secondary containment that does not come in contact with the radiological source material); 2) rainwater accumulated within the sample-bottle storage sheds; 3) overflow containers collected more liquid than anticipated; and 4) significant spider infestation occurred in the sample-bottle storage sheds. To address the first three concerns, each of the lysimeter columns was re-plumbed to improve and to minimize the number of joint unions. To address the fourth concern regarding spiders, new sample-bottle water sheds were purchased and a pest control program was established. During this retrofit, the lysimeters were temporarily capped (covered to preclude additional water from entering lysimeter columns) for about two months (except the four Tc-cementitious containing lysimeters, which remain capped). At a later date, data summarized in this report will be combined with the leachate radionuclide concentration data that are presently being analyzed. Together, these data can be numerically modeled to provide bench-marking information, to test hypotheses regarding hydrogeochemical conceptual models, and to estimate effective transport parameters under field conditions.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗