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DOE OSTI2024

Simulating water dynamics related to pedogenesis across space and time: Implications for four-dimensional digital soil mapping

Digital soil mapping (DSM) relies on machine-learning and geostatistics to represent soil property observations across space. DSM techniques are powerful but often empirical, being limited to the quality and density of point samples. Water dynamics are closely related to soil variability, and the physics that govern water movement are well known. Hydrological properties can hence be simulated by physical models through space and time, unveiling key characteristics about soils. We propose the use of hydrologic models to map soils across the surface (2D), depth (1D), and time (1D)–which provides a 4D approach to digital soil mapping (4DSM). The Distributed Hydrology Soil Vegetation Model (DHSVM) was applied to a watershed currently under pasture. Moisture sensors and wells were installed at different depths in the watershed on summit, sideslope and toeslope positions to validate the model. DHSVM simulations of soil moisture distribution and depth to saturation were performed during the hydrological year (October 2008-September 2009). Clusters of similar pixels based on soil moisture values were determined using Dynamic Time Warping (DTW) to align temporal data and K-means. Clustering was performed both seasonally and for the entire year. Temporal patterns simulated by DHSVM matched measurements given by moisture sensors and wells. Seasonal clusters differed from the annual cluster. Distinct clusters were observed for each season and with depth, showing that spatiotemporal soil variability is lost when statically assessing soils. Spatiotemporal clusters corroborated field observations of fragipan occurrence not explicitly spatially mapped by Soil Survey Geographic Database (SSURGO). If a connection can be made between water and soils, static and dynamic soil variability can be predicted using physically based hydrologic models. Hydrologic models can benefit soil mapping by enabling reliable 4D simulation of water dynamics, which are fundamental to soil variability and soil classification and directly relate to biological, physical and chemical soil processes not captured by typical soil sampling protocols.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Multinuclear Solid-State NMR and NMR Crystallography of Solid Forms of Creatine and Creatinine

Creatine is a performance-enhancing supplement with two widely available commercial solid forms, namely, creatine monohydrate (creatine·H 2 O) and creatine HCl, the latter of which does not have a reported crystal structure. Moreover, commercial formulations of creatine may contain creatinine, an undesired impurity phase resulting from the self-cyclization of creatine during manufacturing. Therefore, reliable methods for characterizing the different solid forms of creatine and detecting the presence of creatinine are essential. Herein, we address these challenges using 13 C, 15 N, and 35 Cl solid-state NMR (SSNMR) spectroscopy to obtain distinct spectral fingerprints for creatine·H 2 O and creatine HCl, along with creatinine and creatinine HCl. The acquisition of these SSNMR spectra offers a robust approach for both the rapid characterization of each solid form and the detection of the impurity phases. Additionally, quadrupolar NMR crystallography-guided crystal structure prediction (QNMRX-CSP) was applied for the de novo crystal structure determination of creatine HCl, which was validated by the subsequently determined single-crystal X-ray diffraction (SCXRD) structure. Finally, to investigate the relationship between NMR parameters and structural features, 13 C and 15 N chemical shifts and 35 Cl electric field gradient (EFG) tensors were computed from geometry-optimized structures of the four solid forms by using dispersion-corrected DFT-D2* methods. Finally, this integrative approach offers a powerful framework for advancing the structural understanding and quality control of creatine-based supplements and next-generation formulations, as well as a wide range of other solid pharmaceuticals and nutraceuticals.

NMR↗

DOE OSTI2021

Supercritical water co-liquefaction of LLDPE and PP into oil: properties and synergy

The major plastic wastes are always mixtures, which are difficult to separate to treat in practice. Because of some possible cross-reactions, the degradation behaviors of plastics could not be mathematically represented by a simple addition of each polymer according to their proportions. This work examines supercritical water (scH 2 O) to liquefy poly-ethylene and poly-propylene mixtures into an oil with special interest in the oil quality and positive effect. Additionally, linear low-density polyethylene (LLDPE) and polypropylene (PP) were chosen as parent materials because of their high proportions in plastic wastes. The results show that a high conversion rate of around 99.75% was achieved with as high as 90.7 wt% oil yield without additional catalysts or hydrogen. The scH 2 O co-liquefaction of the LLDPE/PP mixture was different from that of the single polymer along with an improvement in the oil yield. Cyclic hydrocarbon ( i.e. , cyclic) generation was promoted while the production of paraffins was hindered in scH 2 O co-liquefaction using a mixture of LLDPE/PP. TGA reveals that the scH 2 O co-liquefaction of LLDPE/PP mixtures generated more diesel and lubricant oils and less gasoline and (jet fuel + light diesel) oils, thus slightly lowering the oil quality. Overall, the supercritical fluid technology was a powerful and promising means to liquefy mixed plastic wastes into oil at a high conversion rate free of catalysts or hydrogen.

42 ENGINEERING↗

DOE OSTI2021

Boosting the performance of Brillouin amplification at sub-quarter-critical densities via reduction of parasitic Raman scattering

Brillouin amplification of laser pulses in plasma has been shown to be a promising approach to produce picosecond pulses of petawatt power. A key challenge is preservation of the quality of the amplified pulse, which requires control of parasitic instabilities that accompany the amplification process. At high plasma densities (> cr /4), ponderomotive filamentation has been identified as the biggest threat to the integrity of the amplifying pulse. It has therefore been proposed to perform Brillouin scattering at densities below n cr /4 to reduce the influence of filamentation. However, parasitic Raman scattering can become a problem at such densities, contrary to densities above n cr /4 where it is forbidden. In this paper, we investigate the influence of parasitic Raman scattering on Brillouin amplification at densities below n cr /4. We expose the specific problems posed by both Raman backward and forward scattering, and how both types of scattering can be mitigated, leading to an increased performance of the Brillouin amplification process.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Cryogenic growth of aluminum: Structural morphology, optical properties, superconductivity, and microwave dielectric loss

We explore the molecular beam epitaxy synthesis of superconducting aluminum thin films grown on c-plane sapphire substrates at cryogenic temperatures of 6 K and compare their behavior with films synthesized at room temperature. We demonstrate that cryogenic growth increases structural disorder, producing crystalline grains that modify the optical, electrical, and superconducting properties of aluminum. We observe that cryogenic deposition changes the color of aluminum from fully reflective to yellow and correlate the pseudodielectric function and reflectance with structural changes in the film. We find that smaller grain sizes enhance the superconductivity of aluminum, increasing its critical temperature and critical field. We then estimate the superconducting gap and coherence length of Cooper pairs in aluminum in the presence of disorder. In conclusion, we fabricate superconducting microwave resonators on these films and find that, independently of the growth temperature, the system is dominated by two-level system loss with similar quality factors in the high- and low-power regimes. We further measure a higher kinetic inductance in the cryogenically grown films.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Carrier Diffusion Lengths in Continuously Grown and Etched-and-Regrown GaN Pin Diodes

Advanced GaN power devices are promising for many applications in high power electronics but performance limitations due to material quality in etched-and-regrown junctions prevent their widespread use. Carrier diffusion length is a critical parameter that not only determines device performance but is also a diagnostic of material quality. Here we present the use of electron-beam induced current to measure carrier diffusion lengths in continuously grown and etched-and-regrown GaN pin diodes as models for interfaces in more complex devices. Variations in the quality of the etched-and-regrown junctions are observed and shown to be due to the degradation of the n-type material. Finally, we observe an etched-and-regrown junction with properties comparable to a continuously grown junction.

42 ENGINEERING↗

DOE OSTI2022

LANL Activities on Mechanistic Approach to Analyzing and Improving Unconventional Hydrocarbon Production

Hydrocarbon production from shale reservoirs is inherently inefficient and challenging since these are low permeability plays. In addition, there is a limited understanding of the fundamentals and the controlling mechanisms, further complicating how to optimize these plays. Herein, we summarize our experimental and computational efforts fully and partially supported by the fundamental shale portfolio to reveal unconventional shale fundamentals and devise development strategies to enhance extraction efficiency with a minimal environmental footprint. Integrating these fundamentals with machine learning, we outline a pathway to improve the predictive power of our models, which enhances the forecast quality of production, thereby improving the economics of operations in unconventional reservoirs. For instance, we have developed science informed workflows and platforms for optimizing pressure-drawdown at a site, which allow operators to make reservoir-management decisions that optimize recovery in consideration of future production. Recently, our work relies on the hybridization of physics-based prediction and machine learning, whereby accurate synthetic data (combined with available site data) can enable the application of machine learning methods for rapid forecasting and optimization. Consequently, the workflow and platform are readily extendable to operations at other sites, plays, and basins.

04 OIL SHALES AND TAR SANDS↗

DOE OSTI2022

Industrial Deployment of Computer Aided Manufacturing Software for Hybrid Advanced Manufacturing

GibbsCAM, 3D Systems’ software product, is a full-featured CAM system that provides powerful CNC programming, capabilities, and solutions, delivering high quality parts without sacrificing ease of use. Oak Ridge National Laboratory (ORNL) collaborated with GibbsCAM to evaluate their toolpath generating software being developed for both blown powder and hybrid CNC/additive manufacturing machinery. The current approach in toolpath solutions for additive manufacturing is to utilize subtractive toolpaths created by existing CAM software and reversing it for additive manufacturing applications. GibbsCAM is working to develop a full solution to mitigate the challenges that arise with this approach and deploy a fully customized solution for producing quality, reliable components for a range of different DED systems. When successful, this will be an automated solution deployed through a future release of GibbsCAM software.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

“Seeing Is Believing”—In-Depth Analysis by Co-Imaging of Periodically-Poled X-Cut Lithium Niobate Thin Films

Nonlinear and quantum optical devices based on periodically-poled thin film lithium niobate (PP-TFLN) have gained considerable interest lately, due to their significantly improved performance as compared to their bulk counterparts. Nevertheless, performance parameters such as conversion efficiency, minimum pump power, and spectral bandwidth strongly depend on the quality of the domain structure in these PP-TFLN samples, e.g., their homogeneity and duty cycle, as well as on the overlap and penetration depth of domains with the waveguide mode. Hence, in order to propose improved fabrication protocols, a profound quality control of domain structures is needed that allows quantifying and thoroughly analyzing these parameters. In this paper, we propose to combine a set of nanometer-to-micrometer-scale imaging techniques, i.e., piezoresponse force microscopy (PFM), second-harmonic generation (SHG), and Raman spectroscopy (RS), to access the relevant and crucial sample properties through cross-correlating these methods. Based on our findings, we designate SHG to be the best-suited standard imaging technique for this purpose, in particular when investigating the domain poling process in x-cut TFLNs. While PFM is excellently recommended for near-surface high-resolution imaging, RS provides thorough insights into stress and/or defect distributions, as associated with these domain structures. In this context, our work here indicates unexpectedly large signs for internal fields occurring in x-cut PP-TFLNs that are substantially larger as compared to previous observations in bulk LN.

Reitzig, Sven (ORCID:0000000286970379)↗

DOE OSTI2020

Understanding and improving model representation of aerosol optical properties for a Chinese haze event measured during KORUS-AQ

KORUS-AQ was an international cooperative air quality field study in South Korea that measured local and remote sources of air pollution affecting the Korean Peninsula during May–June 2016. Some of the largest aerosol mass concentrations were measured during a Chinese haze transport event (24 May). Air quality forecasts using the WRF-Chem model with aerosol optical depth (AOD) data assimilation captured AOD during this pollution episode but overpredicted surface particulate matter concentrations in South Korea, especially PM 2.5 , often by a factor of 2 or larger. Analysis revealed multiple sources of model deficiency related to the calculation of optical properties from aerosol mass that explain these discrepancies. Using in situ observations of aerosol size and composition as inputs to the optical properties calculations showed that using a low-resolution size bin representation (four bins) underestimates the efficiency with which aerosols scatter and absorb light (mass extinction efficiency). Besides using finer-resolution size bins (8–16 bins), it was also necessary to increase the refractive indices and hygroscopicity of select aerosol species within the range of values reported in the literature to achieve better consistency with measured values of the mass extinction efficiency (6.7 m 2 g –1 observed average) and light-scattering enhancement factor (ƒ(RH)) due to aerosol hygroscopic growth (2.2 observed average). Furthermore, an evaluation of the optical properties obtained using modeled aerosol properties revealed the inability of sectional and modal aerosol representations in WRF-Chem to properly reproduce the observed size distribution, with the models displaying a much wider accumulation mode. Other model deficiencies included an underestimate of organic aerosol density (1.0 g cm –3 in the model vs. observed average of 1.5 g cm –3 ) and an overprediction of the fractional contribution of submicron inorganic aerosols other than sulfate, ammonium, nitrate, chloride, and sodium corresponding to mostly dust (17 %–28 % modeled vs. 12 % estimated from observations). These results illustrate the complexity of achieving an accurate model representation of optical properties and provide potential solutions that are relevant to multiple disciplines and applications such as air quality forecasts, health impact assessments, climate projections, solar power forecasts, and aerosol data assimilation.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1973

Cost estimation for unmanned lunar and planetary programs

A basic model is presented for estimating the cost of unmanned lunar and planetary programs. Cost data were collected and analyzed for eight lunar and planetary programs. Total cost was separated into the following components: labor, overhead, materials, and technical support. The study determined that direct labor cost of unmanned lunar and planetary programs comprises 30 percent of the total program cost. Twelve program categories were defined for modeling: six spacecraft subsystem categories (science, structure, propulsion, electrical power, communications, and guidance and integration, test and quality assurance, launch and flight operations, ground equipment, systems analysis and engineering, and program management). An analysis showed that on a percentage basis, direct labor cost and direct labor manhours compare on a one-to-one ratio. Therefore, direct labor hours is used as the parameter for predicting cost, with the advantage of eliminating the effect of inflation on the analysis.

Dunkin, J. H.↗

NASA NTRS1977

The solid state remote power controller: Its status, use and perspective

Solid state remote power controllers (RPC's) are now available to control and protect all types of loads in both ac and dc power distribution systems. RPC's possess many outstanding qualities that make them attractive for most system applications. A review is given of the present state-of-the-art and applications for solid state RPC's for both aerospace and terrestrial systems.

Sundberg, G. R.↗

NASA NTRS1980

A summary of joint US-Canadian augmentor wing powered-lift STOL research programs at the Ames Research Center, NASA, 1975-1980

Several different flight research programs carried out by NASA and the Canadian Government using the Augmentor Wing Jet STOL Research Aircraft to investigate the design, operational, and systems requirements for powered-lift STOL aircraft are summarized. Some of these programs considered handling qualities and certification criteria for this class of aircraft, and addressed pilot control techniques, control system design, and improved cockpit displays for the powered-lift STOL approach configuration. Other programs involved exploiting the potential of STOL aircraft for constrained terminal-area approaches within the context of present or future air traffic control environments. Both manual and automatic flight control investigations are discussed, and an extensive bibliography of the flight programs is included.

Hindson, W. S.↗

NASA NTRS1979

Carrier - Interference ratios for frequency sharing between satellite systems transmitting frequency modulated and digital television signals

As the data rates required for digitally encoded television are reduced, satellite systems employing the transmission of digitally encoded television will become attractive. It is likely that television transmitted in this format will be adjacent to or in the same frequency band as television transmissions in other modulation formats, so a knowledge of carrier to interference power ratios as a function of assessed picture quality will be required for frequency sharing between these different modulation formats. This paper presents the results of subjective and quantitative tests describing the results of interference to a particular digital television system from a frequency modulated (FM) television system, and for interference to an FM television system from a digital television system.

Barnes, S. P.↗

NASA NTRS1984

The effect of variable S/N on the subjective evaluation of protection ratios for direct-TV satellite services

Protection ratios, the ratio of wanted-to-unwanted signal power at the receiver input, for acceptable picture quality were experimentally evaluated for four different still pictures. The variation of carrier-to-interference, C/I, with picture impairment grade is investigated when different noise levels are present. Results are presented which show the relationship between the impairment grade and the C/I ratio for FM/TV co-channel systems under variable S/N conditions.

Groumpos, P. P.↗

NASA NTRS1985

High thermal capacity cold plate/hot plate

The results of an analytical study to determine the feasibility of a novel two-phase cold plate/hot plate (CPHP) are presented. A key feature of the CPHP is the use of capillary forces to separate the liquid and vapor phases and distribute the liquid over the evaporating/condensing surface. The liquid phase is held by capillary forces in a reservoir and is carried to the evaporating surface by a wick. The reservoir is replenished at intervals from a valved external liquid supply line. In the hot plate mode, liquid accumulates in the reservoir and is removed by an external condensate line. Performance requirements for the device were capability of handling a power density of 4 watts/sq cm, an outlet quality (percentage of vapor flow to total flow) greater than 90 percent, and operation in a 0-g environment. An analytical model of CPHP operation was developed which concentrated on the liquid and vapor flows. It was found that the liquid carrying capillary grooves of rectangular cross-section gave significantly better predicted performance than V-shaped grooves. Using the analytical model, capillary groove width and length, vapor channel dimensions, and other parameters were selected to meet the performance requirements with a 100-percent margin.

Hwangbo, H.↗

NASA NTRS1992

An overview of silicon carbide device technology

Recent progress in the development of silicon carbide (SiC) as a semiconductor is briefly reviewed. This material shows great promise towards providing electronic devices that can operate under the high-temperature, high-radiation, and/or high-power conditions where current semiconductor technologies fail. High quality single crystal wafers have become available, and techniques for growing high quality epilayers have been refined to the point where experimental SiC devices and circuits can be developed. The prototype diodes and transistors that have been produced to date show encouraging characteristics, but by the same token they also exhibit some device-related problems that are not unlike those faced in the early days of silicon technology development. Although these problems will not prevent the implementation of some useful circuits, the performance and operating regime of SiC electronics will be limited until these device-related issues are solved.

Neudeck, Philip G.↗

NASA NTRS1990

MSAT voice modulation considerations

The challenge for Mobile satellite (MSAT) voice services is to provide near toll quality voice to the user, while minimizing the power and bandwidth resources of the satellite. The options for MSAT voice can be put into one of two groups: Analog and Digital. Analog, nominally narrowband single sideband techniques, have a shown robustness to the fading and shadowing environment. Digital techniques, a combination of low rate vocoders and bandwidth efficient modems, show the promise of enhanced fidelity, as well as easier networking to the emerging digital world. The problems and tradeoffs to designers are many, especially in the digital case. Processor speed vs. cost and MET power requirements, channel coding, bandwidth efficiency vs. power efficiency etc. While the list looks daunting, in fact an acceptable solution is well within the technology. The objectives are reviewed that the MSAT voice service must meet, along with the options that are seen for the future.

Bossler, Dan↗