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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Research on Earth's rotation and the effect of atmospheric pressure on vertical deformation and sea level variability

The work done under NASA grant NAG5-485 included modelling the deformation of the earth caused by variations in atmospheric pressure. The amount of deformation near coasts is sensitive to the nature of the oceanic response to the pressure. The PSMSL (Permanent Service for Mean Sea Level) data suggest the response is inverted barometer at periods greater than a couple months. Green's functions were constructed to describe the perturbation of the geoid caused by atmospheric and oceanic loading and by the accompanying load-induced deformation. It was found that perturbation of up to 2 cm are possible. Ice mass balance data was used for continental glaciers to look at the glacial contributions to time-dependent changes in polar motion, the lod, the earth's gravitational field, the position of the earth's center-of-mass, and global sea level. It was found that there can be lateral, non-hydrostatic structure inside the fluid core caused by gravitational forcing from the mantle, from the inner core, or from topography at the core/mantle or inner core/outer core boundaries. The nutational and tidal response of a non-hydrostatic earth with a solid inner core was modeled. Monthly, global tide gauge data from PSMSL was used to look at the 18.6-year ocean tide, the 14-month pole tide, the oceanic response to pressure, the linear trend and inter-annual variability in the earth's gravity field, the global sea level rise, and the effects of post glacial rebound. The effects of mantle anelasticity on nutations, earth tides, and tidal variation in the lod was modeled. Results of this model can be used with Crustal Dynamics observations to look at the anelastic dissipation and dispersion at tidal periods. The effects of surface topography on various components of crustal deformation was also modeled, and numerical models were developed of post glacial rebound.

Wahr, John↗
NASA NTRS2023

Shape from spectra

We introduce a new unified atmospheric–topographic correction approach that estimates surface geometry directly from the radiance measurement. Surface topography influences the at-sensor radiance measurement, making precise topography modeling critical in applications like vegetation or snow studies in mountainous terrain. Currently, elevation maps are used to derive topographic variables such as the slope and sky-view factor. This process is error-prone since static global digital elevation models do not generally achieve the accuracy required, and even minor mismatches in spatial resolution can introduce significant artifacts in downstream processing. Here we demonstrate that it is possible to estimate topographic parameters directly from spectral data, ensuring perfect physical consistency, temporal coincidence, and spatial alignment. We present experiments estimating topographic slope in two scenes in Southern California, with data from NASA’s Next Generation Airborne Visible/Near Infrared Imaging Spectrometer (AVIRIS-NG). We compared our radiance-based estimates against high-resolution lidar datasets. Our initial validation result showed a correlation of R 2 = 0.864 (n = 160) over the homogeneous surface of Beckman Auditorium’s cone-shaped roof on the Caltech campus in Pasadena, California. We then validate the model over a larger study site near Santa Clarita, California, finding R 2 = 0.923 (n = 40,000) in a 350 x 350m area. The accuracy of our model estimates, combined with its systematic advantages over the alternative, show the potential of the approach for use in both airborne campaigns and orbital missions.

Nimrod Carmon↗
NASA NTRS1997

Using Laser Altimetry to Detect Topographic Change in Long Valley Caldera, California

Long Valley caldera California, is a site of extensive volcanism, persistent seismicity, and uplift of a resurgent dome, currently at a rate of about 3 cm/year. Airborne laser altimetry was used to determine the surface topography of the region in 1993. A repeat mission occurred in 1995. Three different laser altimeters were flown, dubbed ATLAS, SLICER and RASCAL. Data processing consists of the combination of the aircraft trajectory and attitude data with the laser range, the determination of an atmospheric delay, laser pulse timing errors, laser system biases, and data geolocation to obtain the position of the laser spot on the ground. Results showed that using the ATLAS and SLICER instruments, the elevation of an overflown lake is determined to precisions of 3.3 cm and 2.9 cm from altitudes of 500 m and 3 km above the ground, and about 10 cm using the RASCAL instrument from 500 m above ground. Comparison with tide gauge data showed the laser measurements are able to resolve centimeter-level changes in the lake elevation over time. Repeat pass analysis of tracks over flat surfaces indicate no systematic biases affect the measurement procedure of the ATLAS and SLICER instruments. Comparison of GPS and laser-derived elevations of easily-identifiable features in the caldera confirm the horizontal accuracy of the measurement is within the diameter of the laser footprint, and vertical accuracy is within the error inherent in the measurement. Crossover analysis shows that the standard error of the means at track intersection points within the caldera, and dome (i.e., where zero and close to the maximum amount of uplift is expected) are about I cm, indicating elevation change at the 3 cm/year level should be detectable. We demonstrate one of the powerful advantages of scanning laser altimetry over other remote sensing techniques; the straightforward creation of precise digital elevation maps of overflown terrain. Initial comparison of the 1993-1995 data indicates uplift occurred, but filtering is required to remove vegetation effects. Although research continues to utilize the full potential of laser altimetry data, the results constitute a successful demonstration that the technique may be used to perform geodetic monitoring of surface topographic change.

Hofton, M. A.↗
NASA NTRS1997

Using Laser Altimetry to Detect Topographic Change at Long Valley Caldera, California

Long Valley caldera, California, is a site of extensive volcanism, persistent seismicity, and uplift of a resurgent dome, currently at a rate of approximately 3 cm/year. Airborne laser altimetry was used to determine the surface topography of the region in 1993. A repeat mission occurred in 1995. Three different laser altimeters were flown, dubbed ATLAS, SLICER and RASCAL. Data processing consists of the combination of the aircraft trajectory and attitude data with the laser range, the determination of an atmospheric delay, laser pulse timing errors, laser system biases, and data geolocation to obtain the position of the laser spot on the ground. Results showed that using the ATLAS and SLICER instruments, the elevation of an overflown lake is determined to precisions of 3.3 cm and 2.9 cm from altitudes of 500 m and 3 km above the ground, and approximately 10 cm using the RASCAL instrument from 500 m above ground. Comparison with tide gauge data showed the laser measurements are able to resolve centimeter-level changes in the lake elevation over time. Repeat pass analysis of tracks over flat surfaces indicate no systematic biases affect the measurement procedure of the ATLAS and SLICER instruments. Comparison of GPS and laser-derived elevations of easily-identifiable features in the caldera confirm the horizontal accuracy of the measurement is within the diameter of the laser footprint, and vertical accuracy is within the error inherent in the measurement. Crossover analysis shows that the standard error of the means at track intersection points within the caldera and dome (i.e., where zero and close to the maximum amount of uplift is expected) are about 1 cm, indicating elevation change at the 3 cm/year level should be detectable. We demonstrate one of the powerful advantages of scanning laser altimetry over other remote sensing techniques; the straightforward creation of precise digital elevation maps of overflown terrain. Initial comparison of the 1993-1995 data indicates uplift occurred, but filtering is required to remove vegetation effects. Although research continues to utilize the full potential of laser altimetry data, the results constitute a successful demonstration that the technique may be used to perform geodetic monitoring of surface topographic change.

Hofton, M. A.↗
NASA NTRS2015

Quantification of Plume-Soil Interaction and Excavation Due to the Sky Crane Descent Stage

The quantification of the particulate erosion that occurs as a result of a rocket exhaust plume impinging on soil during extraterrestrial landings is critical for future robotic and human lander mission design. The aerodynamic environment that results from the reflected plumes results in dust lifting, site alteration and saltation, all of which create a potentially erosive and contaminant heavy environment for the lander vehicle and any surrounding structures. The Mars Science Lab (MSL), weighing nearly one metric ton, required higher levels of thrust from its retro propulsive systems and an entirely new descent system to minimize these effects. In this work we seek to quantify plume soil interaction and its resultant soil erosion caused by the MSL's Sky Crane descent stage engines by performing three dimensional digital terrain and elevation mapping of the Curiosity rover's landing site. Analysis of plume soil interaction altitude and time was performed by detailed examination of the Mars Descent Imager (MARDI) still frames and reconstructed inertial measurement unit (IMU) sensor data. Results show initial plume soil interaction from the Sky Crane's eight engines began at ground elevations greater than 60 meters and more than 25 seconds before the rovers' touchdown event. During this time, viscous shear erosion (VSE) was dominant typically resulting in dusting of the surface with flow propagating nearly parallel to the surface. As the vehicle descended and decreased to four powered engines plume-plume and plume soil interaction increased the overall erosion rate at the surface. Visibility was greatly reduced at a height of roughly 20 meters above the surface and fell to zero ground visibility shortly after. The deployment phase of the Sky Crane descent stage hovering at nearly six meters above the surface showed the greatest amount of erosion with several large particles of soil being kicked up, recirculated, and impacting the bottom of the rover chassis. Image data obtained from MSL's navigation camera (NAVCAM) pairs on Sols 002, 003, and 016 were used to virtually recreate local surface topography and features around the rover by means of stereoscopic depth mapping. Images taken simultaneously by the left and right navigation cameras located on the rover's mast assembly spaced 42 centimeters were used to generate a three dimensional depth map from flat, two dimensional images of the same feature at slightly different angles. Image calibration with physical hardware on the rover and known terrain features were used to provide scaling information that accurately sizes features and regions of interest within the images. Digital terrain mapping analysis performed in this work describe the crater geometry (shape, radius, and depth), eroded volume, volumetric erosion rate, and estimated mass erosion rate of the Hepburn, Sleepy Dragon, Burnside, and Goulburn craters. Crater depths ranged from five to ten centimeters deep influencing an area as wide as two meters in some cases. The craters formed were highly asymmetrical and generally oblong primarily due to the underlying bedrock formations underneath the surface. Comparison with ground tests performed at the NASA AMES Planetary Aeolian Laboratory (PAL) by Mehta showed good agreement with volumetric erosion rates and crater sizes of large particle soil simulants, providing validation to Earth based ground tests of Martian regolith.

Vizcaino, Jeffrey↗
DOE OSTI2020

Improvement of Atmospheric Objective Analysis Over Sloping Terrain and Its Impact on Shallow-Cumulus Clouds in Large-Eddy Simulations

Surface topography strongly impacts the regional atmospheric circulation dynamically and thermodynamically. Over the Great Plains in the United States, the gently tilted slope is an important factor that impacts clouds, convection and regional circulations. This study enhances an atmospheric constrained variational analysis by using a terrain-following sigma vertical coordinate and applies to the data collected at the Southern Great Plain (SGP) site of the Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) program. Sensitivity studies are performed to examine the impact of the terrain effects on the derived large-scale atmospheric forcing fields and the simulated shallow-cumulus clouds in large-eddy simulation (LES) driven by the forcing. We found that the terrain impacts on the large-scale forcing fields are mainly at lower levels and are strongly controlled by up/downslope winds. The response of the derived forcing to the slope of the terrain is monotonic, but the response of the simulated shallow-cumulus clouds is more complex and depends on several factors. Overall, the terrain impact is small over SGP due to the small slope angle. However, the flat-surface assumption may cause larger biases in the large-scale forcing fields at locations with steeper terrain. The new sigma-coordinate algorithm, with its consideration of surface slope, should be more suitable to derive large-scale objective analysis over regions with steep terrain for application to force single-column models, cloud resolving models and LES models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Hardware, methodology and applications of 2 + D backscatter Mössbauer spectroscopy with simultaneous x-ray and γ-ray detection

Abstract A unique method is presented for the acquisition and analysis of 57 Fe backscatter Mössbauer spectra with simultaneous detection of the resonant 14.4 keV γ -rays and the characteristic 6.4 keV x-rays, using a custom-built multi-parameter analyser constructed on the basis of commercial analogue to digital converters and high-speed digital latches. The system allows for the simultaneous registration of Doppler-modulation velocities and photon energies, with up to 4096 and 8192 digital channels respectively. This arrangement is in contrast to most related systems, which detect at a single narrow energy window per detector. Samples of arbitrary atomic structure, morphology and surface topography can be studied without altering the setup or the analysis procedure, provided that the samples are at least micrometre sized. The hardware and software that are used to acquire data with minimal dead time are described and the custom and self-contained methods for post-measurement energy discrimination, background correction and velocity-axis folding are discussed. The data are fit using a general Hamiltonian model for the nuclear energy levels of 57 Fe and a quantum mechanical description of the angular momentum coupling is utilised, with consideration of the crystalline and chemical disorder of the sample under examination. Three examples of distinct magnetic systems, with thicknesses ranging from 5 μ m to 6 mm, that were studied using this method are presented, these are: an amorphous CoFeB-based ribbon with ultra-soft coercivity for high-frequency applications, magnetically hard Nd-Fe-B thick films on Si substrates, examined in both as-deposited and annealed states, and a sample from the nickel-rich iron meteorite NWA 6259 that contains the atomically ordered, elevated coercivity, L 1 0 phase of FeNi, tetrataenite. The wide applicability and usefulness of this method is thus demonstrated on three distinct sample morphologies that required little to no surface preparation prior to examination.

Engineering↗
NASA NTRS2004

Microscopic and Metallurgical Aspects of the Space Shuttle Columbia Accident Investigation and Reconstruction

The Space Shuttle Columbia was descending for a landing at the Kennedy Space Center (KSC) on February 1, 2003. Approximately 20 minutes prior to touchdown, the Columbia began disintegrating over the western United States; the majority of debris eventually impacted in eastern Texas and western Louisiana. A monumental effort eventually recovered approximately 84,000 pieces of debris, approximately 38% of the Orbiter's original dry weight. The debris was transported to KSC, where the items were catalogued and evaluated. Critical areas of interest, such as the left and right leading edge surfaces and the underside of the ship, were placed upon a grid to aid in the reconstruction. Items of interest included metallic structures, reinforced carbon-carbon composites, and ceramic heat insulation tiles. Many of the leading edge elements had re-solidified metallic deposits spattered on them. These deposits became known as slag and were one of the main focuses of the investigation. In order to help determine the sequence of events inside the left wing during the accident, the slag's composition, layering order, and directionality of deposition were studied. A myriad of analytical tests were performed in an attempt to ascertain the compositional and depositional characteristics of selected slag deposits, including the ordering of deposited layers within each individual slag deposit harvested. Initially, Scanning Electron Microscopy and Energy Dispersive X-Ray Spectroscopy (SEM/EDX) were performed to quickly characterize the overall composition of individual slag deposits: SEM utilizes a narrowlyfocused high-energy electron beam impinging upon a specimen. The incident beam excites and liberates lower energy secondary electrons, which are detected and analyzed, providing a visual representation of the sample's surface topography. EDX also relies on an incident electron beam, except an EDX unit measures X-ray energies generated by the impinging beam. Each element generates a unique X-ray signature; the EDX detector measures these discreet energies. EDX actually penetrates approximately 2 microns into the bulk of the sample. However, random examination of various portions of slag, coupled with the semiquantitative nature of the SEM/EDX analysis, did not yield convincingly pertinent data. Therefore, X-ray dot mapping was conducted, which provided more understandable data, both in terms of slag layering and composition. An X-ray dot map is generated by performing numerous EDX scans for individual elements, then compiling the scans in a visual representation. Eventually, specimens consisting of not only the slag, but of the adjacent RCC substrate as well were cross-sectioned. X-Ray dot mapping of the materialographicallymounted and -polished cross- sections provided a visual representation of both the layering sequence and compositional characteristics of the slag. Contemporaneously, Electron Spectroscopy for Chemical Analysis/X-Ray Photoelectron Spectroscopy (ESCA/XPS) and powdered X-Ray Diffraction (XRD) were performed to further characterize the deposits and to attempt to identify what, if any, compounds were present. The ESCA/XPS analysis allowed the analyst to "sputter" into the sample with an electron gun, aiding in the identification of the layering sequence. XPS uses photons, rather than electrons, which impinge upon the surface of the sample. XPS measures the electrons emitted from within the first 5 nm of the sample's surface. The XRD measures the scatter angles of incident X-rays; the angle and intensity of scatter depend upon the crystalline structure of the pulverized sample. XRD is considered a qualitative rather than quantitative technique. ESCA/XPS revealed that the final layer to deposit was predominantly carbonaceous. XRD was successful in identifying specific compounds, such as Al 2O3, Al and/or Al3 21SiO47, mullite (3(Al2)O3 -SiO2), and nickel-aluminides. Eventually, Electron MicroProbe Analysis (EMPA) was conducted on the marialographically-prepared cross- sections of selected slag deposits. Microprobe combines SEM and Wavelength Dispersive X-Ray Spectroscopy (WDS), and, like EDX, uses a narrowly-focused high-energy electron beam impinging upon a specimen to elicit, in the case of EPMA, characteristic X-rays with specific wavelengths. This quantitative, analytical tool proved the most useful in determining depositional layering and composition of the slag deposits. This information was utilized in verifying the location of the breach in the left leading edge of the wing of the Columbia.

McDaniels, Steven J.↗
NASA NTRS2017

The Earth Observing System (EOS)

The Earth Observing System is a US National Aeronautics and Space Administration (NASA) program consisting of a science segment, a data system, and a space segment made up of a series of polar-orbiting and mid-inclination satellites for long-term monitoring of the Earth as an integrated system, including observations of the land surface, biosphere, atmosphere, cryosphere, and oceans. Initially conceived in the mid-late 1980s, it was implemented as a series of large "flagship" missions and smaller focused satellites, often in partnership with instruments and sometimes spacecraft from other nations. In 1984 NASA formed several instrument panels to develop concepts for “facility instruments” that would provide comprehensive support to the scientific and applications’ communities, each with a supporting science team competitively selected via peer-review. An Announcement of Opportunity was released in 1988 and proposals were solicited for three types of proposals: (i) instrument investigations that would include the provision of instrumentation for flight on a polar platform, including non-Earth science payloads requiring polar orbits (PI instruments), (ii) research facility instrument team member and team leader investigations for facility instruments, and (iii) interdisciplinary science investigations to provide data analysis and modeling, preparing to use data acquired from the space platforms. The initial selections made in 1989 included support for 24 instrument investigations, 6 research facility instrument investigations, and 28 interdisciplinary investigations. Although considerable changes were made over the years in the structure and orbital configuration of the various instruments and platforms, a total of 10 different missions were eventually flown, as shown in Fig. 1. These included three multiinstrument flagship platforms known as Terra (launched in 1999), Aqua (launched in 2002), and Aura (launched in 2004), where the Terra mission emphasis was primarily on land processes, Aqua on the hydrological cycle, and Aura on atmospheric chemistry. In addition to these flagship missions the EOS missions included Landsat 7 (land cover classification and change), QuikScat (wind speed and direction over the oceans), Jason-1 (ocean surface topography and sea level), ACRIMSAT (total solar irradiance (TSI)), SAGE III (stratospheric aerosol and ozone levels), ICESat (ice, cloud, and land elevation), and SORCE (Solar Radiation and Climate Experiment; total and spectral solar irradiance). In addition EOS supported CERES (an Earth radiation budget sensor) and LIS (a lightning sensor), that flew as part of the NASA/JAXA Tropical Rainfall Measuring Mission (1997), and SeaWinds (wind speed and direction), that flew as part of the short-lived ADEOS II (Midori II, 2002) mission of JAXA (Japan Aerospace Exploration Agency). The EOS contributions are too numerous to present in detail in this article, but can be viewed for convenience as a means of obtaining global measurements (with appropriate characteristics) of the 24 variables and variable groups listed in Table 1. This table was created by the EOS community in the late 1990s as a way to succinctly indicate which instruments on the various EOS platforms were expected to contribute to each of the specified variables in primary (bold), secondary (bold italics), or contributing (roman) roles. All of the science data products produced by these space missions are available without charge throughout the world, and are thus highly valued for their many contributions to applications such as air quality, fires, land cover change, and the state of the oceans, as well as for science and monitoring of the state of the Earth system and its changes over time. These and other international satellites have played a crucial role in understanding and documenting global change, including (i) global surface temperature and atmospheric temperature and water vapor profiles, (ii) glacial retreat, (iii) sea ice extent and change, (iv) solar radiation into and out of the Earth-atmosphere system, (v) atmospheric aerosol and cloud properties, (vi) sources and sinks of

ICESat↗
NASA NTRS2010

Assessment of Current Estimates of Global and Regional Mean Sea Level from the TOPEX/Poseidon, Jason-1, and OSTM 17-Year Record

The science value of satellite altimeter observations has grown dramatically over time as enabling models and technologies have increased the value of data acquired on both past and present missions. With the prospect of an observational time series extending into several decades from TOPEX/Poseidon through Jason-1 and the Ocean Surface Topography Mission (OSTM), and further in time with a future set of operational altimeters, researchers are pushing the bounds of current technology and modeling capability in order to monitor global sea level rate at an accuracy of a few tenths of a mm/yr. The measurement of mean sea-level change from satellite altimetry requires an extreme stability of the altimeter measurement system since the signal being measured is at the level of a few mm/yr. This means that the orbit and reference frame within which the altimeter measurements are situated, and the associated altimeter corrections, must be stable and accurate enough to permit a robust MSL estimate. Foremost, orbit quality and consistency are critical to satellite altimeter measurement accuracy. The orbit defines the altimeter reference frame, and orbit error directly affects the altimeter measurement. Orbit error remains a major component in the error budget of all past and present altimeter missions. For example, inconsistencies in the International Terrestrial Reference Frame (ITRF) used to produce the precision orbits at different times cause systematic inconsistencies to appear in the multimission time-frame between TOPEX and Jason-1, and can affect the intermission calibration of these data. In an effort to adhere to cross mission consistency, we have generated the full time series of orbits for TOPEX/Poseidon (TP), Jason-1, and OSTM based on recent improvements in the satellite force models, reference systems, and modeling strategies. The recent release of the entire revised Jason-1 Geophysical Data Records, and recalibration of the microwave radiometer correction also require the further re-examination of inter-mission consistency issues. Here we present an assessment of these recent improvements to the accuracy of the 17 -year sea surface height time series, and evaluate the subsequent impact on global and regional mean sea level estimates.

Beckley, Brian D.↗
DOE OSTI2022

Improved quantitation of SIMS depth profile measurements of niobium via sample holder design improvements and characterization of grain orientation effects

The importance of SIMS analyses for “N-doped” impurity alloyed niobium and other surface-alloyed materials continues to increase. A major hurdle is the uncertainty of instrument calibration due to changes in sample height either from sample surface topography or from the sample holder itself. The CAMECA sample holder design allows for many types of samples to be analyzed. However, a drawback is that the holder faceplate can bend, contributing an uncertainty in the relative sensitivity factor (RSF) used to quantify the SIMS results. Here, we describe an improved sample holder having a reinforced faceplate, which prevents deflection and reduces uncertainty. Simulations show that the new design significantly reduces deflection from 10 μm to 5 nm. Sample measurements show a reduction of RSF uncertainty from this source from 4.1% to 0.95%. Grain orientation has long been suspected to affect RSF measurement as well. A bicrystal implant standard, consisting of randomly oriented and [001] grains, was successively rotated 15° between analyses. It was observed that 20% of the analyses performed on the randomly oriented grain exhibited anomalously high RSF values as well as slow sputter rates. These features were associated with the changing grain normal orientation with respect to the primary Cs + beam. The grain orientation associated with the rise in RSF was simulated and determined to be the [101] crystallographic plane, thus indicating that ion channeling was responsible for the significantly increased RSF. Focused ion beam analysis confirmed slower sputter rates for the cardinal crystallographic orientations, indicating that ion channeling occurred for each.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

An insight into microscopy and analytical techniques for morphological, structural, chemical, and thermal characterization of cellulose

Cellulose obtained from plants is a bio-polysaccharide and the most abundant organic polymer on earth that has immense household and industrial applications. Hence, the characterization of cellulose is important for determining its appropriate applications. In this article, we review the characterization of cellulose morphology, surface topography using microscopic techniques including optical microscopy, transmission electron microscopy, scanning electron microscopy, and atomic force microscopy. Additionally, other physicochemical characteristics like crystallinity, chemical composition, and thermal properties are studied using techniques including X-ray diffraction, Fourier transform infrared, Raman spectroscopy, nuclear magnetic resonance, differential scanning calorimetry, and thermogravimetric analysis. This review may contribute to the development of using cellulose as a low-cost raw material with anticipated physicochemical properties.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Nanoscale friction of CVD single-layer MoS 2 with controlled defect formation

Two-dimensional (2D) layered nanomaterials such as graphene, molybdenum disulfide (MoS 2 ), or tungsten disulfide offer a promising solution in areas of solid-state lubrication, due to their excellent mechanical properties as well as low friction. However, defects can influence their friction and reduce their superior tribological properties. Thus, it is crucial to understand the effects of defects on sliding behavior in 2D nanomaterials, to foster a functional strategy for utilizing 2D nanomaterials as solid-state tribological films. In this study, frictional effects of defects, grain boundaries, and atomic-scale structural defects were explored on chemical vapor deposition (CVD) grown single layer MoS 2 . Selective patterning of defects into MoS 2 was accomplished via controlled irradiation of helium ions with varying ion doses. The friction of MoS 2 was characterized by friction force microscopy (FFM) and was found that friction depends on the defect formation controlled by helium ion irradiation. This approach offers a correlation between surface topography, defects and friction. Understanding the relative friction of MoS 2 in the presence of different levels of defects is foundational to studying tribological properties of a single layer MoS 2 at both nanoscales and macroscales.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Cage Molecules Stabilize Lead Halide Perovskite Thin Films

The environmental stability of hybrid organic-inorganic perovskite (HOIP) materials needs to increase to enable their widespread adoption in thin-film solar and optoelectronic devices. Molecular additives have recently emerged as an effective strategy for regulating HOIP crystal growth and passivating defects. However, to date the choice of additives is largely limited to a dozen or so materials under the design philosophy that high crystallinity is a prerequisite for stable HOIP thin films. Here, in this study, we incorporate porous organic cages (POCs) as functional additives into perovskite thin films for the first time and investigate the HOIP-POC interaction via a combined experimental and computational approach. POCs are significantly larger than the small-molecule additives explored for HOIP synthesis to date but much smaller than polymeric sealants. Partially amorphized composites of MAPbI 3 (methylammonium lead iodide, HOIP) and RCC3 (an amine POC) form a network-like surface topography and lead to an increase in the optical bandgap from 1.60 to 1.63 eV. Further in situ optical imaging suggests that RCC3 can delay the MAPbI 3 film degradation onset up to 50x under heat and humidity stresses, showing promise for improving reliability in HOIP-based solar-cell and light-emitting applications. Furthermore, there is evidence of molecular interactions between RCC3 and MAPbI 3 , as fingerprinted by the suppressed N-H stretching mode in MA + from Fourier transform infrared (FTIR) spectra and density functional theory (DFT) simulations that suggest strong hydrogen bonding between MA + and RCC3. Given the diversity of POCs and HOIPs, our work opens a new avenue to stabilize HOIPs via tailored molecular interactions with functional organic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

CO 2 –Brine Contact Angle Measurements on Navajo, Nugget, Bentheimer, Bandera Brown, Berea, and Mt. Simon Sandstones

In this study, contact angles were measured for CO 2 bubbles on six different sandstones (Navajo, Nugget, Bentheimer, Bandera Brown, Berea, and Mt. Simon) that could potentially represent properties of CO 2 storage depositional environments. The impacts of pressure and temperature were studied by focusing on the CO 2 phase behavior in three different scenarios: gaseous, liquid, and supercritical conditions. Despite controlling the sample preparation and cleanliness, CO 2 -brine equilibration conditions, and pressure and temperature, there were inconsistencies in contact angle trends that could largely be attributed to natural sample heterogeneity resulting from localized variations in topography, surface roughness, and mineral composition across the surface. Despite these variations, the analysis of 298 measurements from this study showed that 81% of the contact angles were below 40° representing strongly water-wet to (moderately) water-wet behaviors. Also, 17.3% of the measurements were between 40° and 60° (weakly water-wet) and primarily belonged to small CO 2 bubbles (< 500 μm) that were heavily impacted by localized surface heterogeneity in natural sandstone samples. Additionally, only 1.7% of the measurements had angles greater than 60° and could be classified as CO 2 -wet behavior, but these measurements occurred on extremely small bubbles (100-200 μm) that were very dependent on localized surface heterogeneity. While some of the detailed physics of the CO 2 -brine-sandstone interface is still poorly understood, from an application standpoint, the sandstones of this study were best characterized as strongly water-wet to (moderately) water-wet.

03 NATURAL GAS↗
DOE OSTI2021

Comparison of the Mechanical Properties of a Conjugated Polymer Deposited Using Spin Coating, Interfacial Spreading, Solution Shearing, and Spray Coating

The mechanical properties of π-conjugated (semiconducting) polymers are a key determinant of the stability and manufacturability of devices envisioned for applications in energy and healthcare. These properties—including modulus, extensibility, toughness, and strength—are influenced by the morphology of the solid film, which depends on the method of processing. To date, the majority of work done on the mechanical properties of semiconducting polymers has been performed on films deposited by spin coating, a process not amenable to the manufacturing of large-area films. Here, we compare the mechanical properties of thin films of regioregular poly(3-heptylthiophene) (P3HpT) produced by three scalable deposition processes—interfacial spreading, solution shearing, and spray coating—and spin coating (as a reference). Our results lead to four principal conclusions. (1) Spray-coated films have poor mechanical robustness due to defects and inhomogeneous thickness. (2) Sheared films show the highest modulus, strength, and toughness, likely resulting from a decrease in free volume. (3) Interfacially spread films show a lower modulus but greater fracture strain than spin-coated films. (4) The trends observed in the tensile behavior of films cast using different deposition processes held true for both P3HpT and poly(3-butylthiophene) (P3BT), an analogue with a higher glass transition temperature. Grazing incidence X-ray diffraction and ultraviolet–visible spectroscopy reveal many notable differences in the solid structures of P3HpT films generated by all four processes. Herein, while these morphological differences provide possible explanations for differences in the electronic properties (hole mobility), we find that the mechanical properties of the film are dominated by the free volume and surface topography. In field-effect transistors, spread films had mobilities more than 1 magnitude greater than any other films, likely due to a relatively high proportion of edge-on texturing and long coherence length in the crystalline domains. Overall, spread films offer the best combination of deformability and charge-transport properties.

36 MATERIALS SCIENCE↗
DOE OSTI2022

2,3-Diphenylthieno[3,4-b]pyrazines as Hole-Transporting Materials for Stable, High-Performance Perovskite Solar Cells

High-performance and durable perovskite solar cells (PSCs) have advanced rapidly, enabled in part by the development of superior interfacial hole-transporting layers (HTLs). Here, in this study, a new series of 2,3-diphenylthieno[3,4-b]pyrazine (DPTP)-based small molecules containing bis- and tetrakis-triphenyl amino donors (1–3) was synthesized from simple, low-cost, and readily available starting materials. The matched energy levels, ideal surface topographies, high hole mobilities of 8.57 × 10 –4 cm 2 V –1 S –1 , and stable chemical structures of DPTP-4D (3) make it an effective hole-transporting material, delivering a PCE of 20.18% with high environmental, thermal, and light-soaking stability when compared to the reference HTL materials, doped Spiro-OMeTAD and PTAA in PSC n-i-p planar devices. Overall, these DPTP-based molecules are promising HTM candidates for the fabrication of stable PSCs.

14 SOLAR ENERGY↗
DOE OSTI2025

Overcoming Secondary Nucleation of Misoriented Domains during Wafer-Scale Epitaxy of Single-Crystal Graphene on Ge(110)

The wafer-scale synthesis of single-crystal graphene on technologically important substrates is a major challenge inhibiting the development of next-generation devices that harness the exceptional electronic, thermal, and mechanical properties of single-crystal graphene. Here, in this work, the factors controlling the domain orientation of graphene grown epitaxially on Ge(110) are elucidated, and this insight is utilized to produce graphene with minimal polycrystallinity. In the early stages of growth, most graphene islands have unidirectionally aligned lattices. However, we discover a secondary nucleation phenomenon in which misoriented graphene domains nucleate near/from the island edges, introducing defective grain boundaries and significantly increasing polycrystallinity throughout growth. We find that secondary nucleation occurs when islands grow over Ge steps, which form because of an interplay between the island growth and Ge surface topography evolution. Strategies for suppressing secondary nucleation are developed, enabling the synthesis of graphene in which the predominant crystal orientation has high coverage >99% and low rotational spread <0.6°. This work overcomes the irreproducibility of graphene epitaxy on Ge(110) reported in the literature, providing a route toward the large-area synthesis of single-crystal graphene on technologically useful semiconductors.

chemical vapor deposition↗