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NASA NTRS1995

SeaWiFS Technical Report Series: The SeaWiFS CZCS-Type Pigment Algorithm - Volume 29

The Sea-viewing Wide Field-of-view Sensor (SeaWiFS) mission will provide operational ocean color that will be superior to the previous Coastal Zone Color Sensor (CZCS) proof-of-concept mission. An algorithm is needed that exploits the full functionality of SeaWiFS whilst remaining compatible in concept with algorithms used for the CZCS. This document describes the theoretical rationale of radiance band-ratio methods for determining chlorophyll-a and other important biogeochemical parameters, and their implementation for the SeaWIFS mission. Pigment interrelationships are examined to explain the success of the CZCS algorithms. In the context where chlorophyll-a absorbs only weakly at 520 nm, the success of the 520 nm to 550 nm CZCS band ratio needs to be explained. This is explained by showing that in pigment data from a range of oceanic provinces chlorophyll-a (absorbing at less than 490 nm), carotenoids (absorbing at greater than 460 nm), and total pigment are highly correlated. Correlations within pigment groups particularly photoprotectant and photosynthetic carotenoids are less robust. The sources of variability in optical data are examined using the NIMBUS Experiment Team (NET) bio-optical data set and bio-optical model. In both the model and NET data, the majority of the variance in the optical data is attributed to variability in pigment (chlorophyll-a), and total particulates, with less than 5% of the variability resulting from pigment assemblage. The relationships between band ratios and chlorophyll is examined analytically, and a new formulation based on a dual hyperbolic model is suggested which gives a better calibration curve than the conventional log-log linear regression fit. The new calibration curve shows the 490:555 ratio is the best single-band ratio and is the recommended CZCS-type pigment algorithm. Using both the model and NET data, a number of multiband algorithms are developed; the best of which is an algorithm based on the 443:555 and 490:555 ratios. From model data, the form of potential algorithms for other products, such as total particulates and dissolved organic matter (DOM), are suggested.

Hooker, Stanford B.↗
DOE OSTI2023

Laboratory-Scale Coal-Derived Graphene Process (Final Report)

The Energy & Environmental Research Center (EERC) conducted a laboratory-scale coal-derived graphene (CDG) project focused on developing a technological process for making graphene from four U.S. domestic coal or coal wastes, including lignite from North Dakota, subbituminous coal from Wyoming, bituminous coal from Utah, and anthracite from Pennsylvania. The project was divided into two performance or budget periods (BPs), with BP1 comprising the up-front laboratory experiments to make graphene materials from coal beginning on May 1, 2020, to April 30, 2022. BP2 was conducted from May 1, 2022, to April 30, 2023, and was focused on analyzing the CDG process economic feasibility and the technical gaps for technological scale-up and commercialization. During this project, a few different coal-derived high-value products have been demonstrated, including graphite, graphene oxide (GO), reduced graphene oxide (rGO), and graphene quantum dots (GQDs). A new graphite microstructure was discovered and named “croissant graphite” because of the exterior morphological and textural resemblance to croissant food items sold in commercial groceries stores. The new graphite structure and the associated preparation from coal or coal waste feedstocks has been the subject of a U.S. patent application. The systematic experimental processes involving coal cleaning, upgrading, and conversion to high-value carbon products culminated into a developed upgraded coal-to-products (UCP) technology that is being pursued for potential fast-track commercialization, if funding is available. It is envisioned that commercialization of the UCP technology would increase consumption of U.S. domestic coals or coal wastes to make environmentally sustainable high-value products for the electronics industry, high-energy-storage applications, and clean energy technologies such as electric vehicle (EV) lithium-ion batteries (LIBs), for which graphite has become a critical mineral commodity. Croissant graphite microstructures, when observed by field emission scanning electron microscopy (FESEM), display wavy surface morphology and often grow from a base that is made of graphitized particles with honeycomb-like layers, which are believed to be graphene layers. While more studies are needed to fully ascertain the mechanisms of the croissant graphite microstructure formation, it is postulated that their growth may begin from curling of the graphene sheets into ribbon-like structures, and continuous growth and densification of the ribbon-like structures forms croissant microstructures. Additional studies are ongoing to evaluate the electrochemical performance of croissant graphite for LIB applications and to determine the experimental conditions necessary to tune on/off croissant formation so that it can be either optimized or suppressed depending on performance evaluation results. In addition to the discovery of croissant graphite, the graphitization process from the four coal ranks in general was successful. X-ray diffraction (XRD) analysis showed that the degree of graphitization (DoG) ranged from 12% to 80% in an early sample set, and further optimization on lignite coal produces a DoG of about 92%, which was spectacular to see as lignite is the lowest-rank coal. Thus, it is expected that the graphitization performance for higher-rank coals will be similar or better when optimized as well. The coal-derived graphite was used to make GO and rGO. Analytical characterization, e.g., by methods such as Raman spectroscopy, XRD, Fourier transform infrared (FTIR) spectroscopy and FESEM, showed that the sequence of converting the coal to graphite, exfoliating it to GO, and then chemically reducing the GO to rGO was successful. Although coal naturally contains aromatic compounds and some relatively small-sized condensed aromatic units, it does not contain graphene sheets. In the UCP process, the aromatic domains in the coals, particularly low-rank coals, are concentrated and condensed further into graphene sheets, which are ordered into a 3D stack during graphitization. The synthesized graphite is then unpacked by methods such as exfoliation to various graphene products. GQDs were synthesized from all four coal types, and their optical properties were demonstrated to be tunable by the coal precursor preprocessing treatments. In all four coal types, enhanced optical properties were observed for the produced GDQs with incremental improvements made to the coal precursors. GQDs produced from raw coal samples displayed lower ultraviolet–visible (UV–Vis) spectroscopy absorbance intensity compared to those obtained from cleaned and upgraded coal residues. The photoluminescence (PL) intensities also varied with pretreatment conditions and with the concentration of GQDs in aqueous solutions. GQDs obtained from anthracite show longer emission wavelengths and can be excited by visible light as opposed to GQDs derived from the other coal ranks. UV fluorescence 3D maps and spectra revealed that the emission wavelength at which the GQDs solutions display the highest intensity was slightly redshifted based on the coal precursor pretreatments. In low-rank coal (lignite and subbituminous) samples, two clusters were observed in the maps for GQDs, which may suggest that there are potentially two types of fluorophores in solution or two main size populations. The ability to tune the properties of GQDs based on processing methods can be exploited to make GQDs for various optical display or optoelectronics applications. The results also highlight the importance of removing coal-borne impurities to improve the quality of the coal precursor for preparation of graphene products. Coal and/or coal wastes preprocessing methods were developed and applied to clean and upgrade the coal precursors prior to graphitization and subsequent conversion to graphene products. The preprocessing methods involve high specific-gravity separations, mineral acid cleaning (no hydrofluoric acid), and subsequent upgrading by reducing the coal-borne heteroatom (nitrogen, sulfur, and oxygen) content using proprietary chemical agents. Analytical characterization revealed that the preprocessing steps were successful, with ash reductions that range from 38% to 80% and residual ash content that was below the 5 wt% initial target. Based on proximate and ultimate analysis, the heteroatom reduction reactions produced upgraded coal residues with the oxygen content reduced by 8% to 24%, with additional reductions in the nitrogen and sulfur contents. An initial assessment of the waste streams from the UCP process shows very small to negligible environmental impact due to CO 2 , NO x , and SO x because most process steps are performed under inert atmosphere with argon. Consequently, reactive oxygen environments that tend to create these species are avoided. The inorganic and potentially hazardous species are released into aqueous waste streams that are easy to handle for proper disposal. The liquid waste streams were found to contain low-level concentrations of rare-earth elements (REEs), which could be concentrated and recovered as value-added by-products. Additionally, the volatile and gaseous fractions from carbonization and heat treatment contain useful organic compounds that can also be recovered as potential valuable by-products. Thus, the UCP technology is considered an environmentally sustainable and promising emerging technology for making high-value products from coal and coal wastes, with potential additional value-added by-products. Analysis of potential markets for the coal-derived carbon products shows a strong demand in both niche market sectors and across a wide variety of other industrial sectors. Graphite is currently considered a critical mineral commodity that has a large and growing demand in the LIB industry for EV applications. Based on data from Fortune Business Insights (2022) and Marketwatch (2023) reports, the average global graphite market is projected to reach about 33 billion by 2028, growing at a compound annual growth rate (CAGR) of about 7%, with much of this growth expected to be in the LIB industry. GO and rGO have strong market potentials in various application areas, such as coatings for anticorrosion, anti-icing, and antimicrobial protection, thermal barriers, wear resistance, sensors, additive manufacturing such as 3D inks, and others. GQDs are the emerging key player in the bioimaging, photovoltaics, and light-emitting diodes (LEDs) applications, with the potential to replace traditional semiconductor quantum dots (SQDs), which are based on metallic systems that are more toxic and more expensive. Biomedical applications of GQDs are becoming more attractive because of low to no toxicity and extremely low cost compared to SQDs. The major challenges for scale-up and commercialization of coal-derived carbon products such as graphene vary from the inherent attributes of graphene itself to reluctance to accept graphene in new manufacturing processes because of the uncertainty of the unknown. The 2D nature of graphene materials with a thickness of one atom presents significant challenges to proper handling/processing, and process scale-up becomes difficult because it requires high-end, expensive equipment, even for routine handling and analysis for quality assurance and control. Pristine graphene can also be extremely difficult to work into other matrices, thus hindering downstream processibility, especially at large scale. Currently, the cost of graphene and graphene products is still high and presents an economic risk that tends to slow down investment in scaling up emerging technologies. The lack of a standard for graphene materials for quality assurance and quality control poses a great challenge not only for the markets but also for commercialization efforts. A first-look economic feasibility analysis of the UCP technology provided valuable information that suggests the UCP process would be feasible, especially when it is scaled to a pilot scale and could be more competitive at the full scale. Graphitization was found to be the most energy-consuming and most capital-intensive step in the overall process. In small laboratory- and bench-scale experiments, labor is a significant contributor to the total process costs. Although these energy, capital, and labor constraints contribute to a higher selling price for the product, a preliminary economic model suggests that the process would be feasible at large scale when the process is fully integrated, optimized, and automated.

01 COAL, LIGNITE, AND PEAT↗
NASA NTRS2012

RESOLVE Project

The RESOLVE project is a lunar prospecting mission whose primary goal is to characterize water and other volatiles in lunar regolith. The Lunar Advanced Volatiles Analysis (LAVA) subsystem is comprised of a fluid subsystem that transports flow to the gas chromatograph- mass spectrometer (GC-MS) instruments that characterize volatiles and the Water Droplet Demonstration (WDD) that will capture and display water condensation in the gas stream. The LAVA Engineering Test Unit (ETU) is undergoing risk reduction testing this summer and fall within a vacuum chamber to understand and characterize C!Jmponent and integrated system performance. Ray will be assisting with component testing of line heaters, printed circuit heaters, pressure transducers, temperature sensors, regulators, and valves in atmospheric and vacuum environments. He will be developing procedures to guide these tests and test reports to analyze and draw conclusions from the data. In addition, he will gain experience with preparing a vacuum chamber with fluid and electrical connections. Further testing will include integrated testing of the fluid subsystem with the gas supply system, near-infrared spectrometer, WDD, Sample Delivery System, and GC-MS in the vacuum chamber. This testing will provide hands-on exposure to a flight forward spaceflight subsystem, the processes associated with testing equipment in a vacuum chamber, and experience working in a laboratory setting. Examples of specific analysis Ray will conduct include: pneumatic analysis to calculate the WOO's efficiency at extracting water vapor from the gas stream to form condensation; thermal analysis of the conduction and radiation along a line connecting two thermal masses; and proportional-integral-derivative (PID) heater control analysis. In this Research and Technology environment, Ray will be asked to problem solve real-time as issues arise. Since LAVA is a scientific subsystem, Ray will be utilizing his chemical engineering background to operate the near-infrared spectrometer and GC-MS instruments during ETU testing. Ray will be working with Modified Commercial off the Shelf (MCOTS) instruments and characterizing their analytical behavior for optimization. Ray will be offered the opportunity to suggest testing modifications or configuration changes at any time to improve the experimental effectiveness. He will gain many skills needed for working in a technical team setting requiring flexibility and critical thinking.

Parker, Ray O.↗
DOE OSTI2020

Electrochemical Detection of Oxycodone and Its Main Metabolites with Nafion-Coated Single-Walled Carbon Nanotube Electrodes

Oxycodone is a strong opioid frequently used as an analgesic. Although proven efficacious in the management of moderate to severe acute pain and cancer pain, use of oxycodone imposes a risk of adverse effects such as addiction, overdose, and death. Fast and accurate determination of oxycodone blood concentration would enable personalized dosing and monitoring of the analgesic as well as quick diagnostics of possible overdose in emergency care. However, in addition to the parent drug, several metabolites are always present in the blood after a dose of oxycodone, and to date, there is no electrochemical data available on any of these metabolites. In this paper, a single-walled carbon nanotube (SWCNT) electrode and a Nafion-coated SWCNT electrode were used, for the first time, to study the electrochemical behavior of oxycodone and its two main metabolites, noroxycodone and oxymorphone. Both electrode types could selectively detect oxycodone in the presence of noroxycodone and oxymorphone. However, we have previously shown that addition of a Nafion coating on top of the SWCNT electrode is essential for direct measurements in complex biological matrices. Therefore, in this work, the Nafion/SWCNT electrode was further characterized and used for measuring clinically relevant concentrations of oxycodone in buffer solution. The limit of detection for oxycodone with the Nafion/SWCNT sensor was 85 nM, and the linear range was 0.5–10 μM in buffer solution. Furthermore, this study shows that the fabricated Nafion/SWCNT sensor has potential to be applied in clinical concentration measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

Microgravity acceleration measurement environment characterization

The Space Acceleration Measurement System (SAMS) is a general-purpose instrumentation system designed to measure the accelerations onboard the shuttle Orbiter and shuttle/Spacelab vehicles. These measurements are used to support microgravity experiments and investigations into the microgravity environment of the vehicle. Acceleration measurement can be made at locations remote from the SAMS main instrumentation unit by the use of up to three remote triaxial sensor heads. The SAMS was developed by NASA's Lewis Research Center (LeRC) in support of NASA's microgravity science programs. In the past, numerous acceleration measurement systems have flown on various space missions. These systems were tailored to measure accelerations for a narrow set of requirements and were limited in bandwidth, dynamic range, and recording capability. In addition, these systems were mission-peculiar and not easily modified for other applications or missions. The result has been an inability to accurately assess the expected microgravity environment prior to a mission for a particular experiment and/or location. The prime science objective for SAMS on the SL-J mission will be to measure the accelerations experienced by a multitude of experiments in the two racks of the Japanese First Materials Processing Test (FMPT). The FMPT consists of a variety of materials science and life science experiments contained in racks no. 7 and no. 10. The SAMS data will be made available to the FMPT principal investigators after the mission for their analysis with the FMPT data. A secondary science objective for SAMS will be the characterization of the acceleration environment of the Spacelab module. This will include an analysis of the acceleration transfer function of the Spacelab module which will utilize the FMPT acceleration measurement along with measurements at the rack no. 9 structure. Another analytical effort to be undertaken is a general characterization of the acceleration environment of the Spacelab as an orbiting laboratory. These analysis efforts will be in conjunction with similar measurements and analyses on other SAMS Spacelab missions.

Delombard, Richard↗
NASA NTRSDate not supplied

Assessing Carbon Properties in Coastal Waters with a New Observing System Testbed

Large rainfall events over land can lead to a substantial flux of carbon and nutrients to estuaries and the coastal ocean. In the mid-Atlantic on the east coast of North America (35° - 42° N), these events often happen due to tropical storm activity as well as less predictable anomalously large midlatitude storms or abrupt spring snow melt runoff. Storms can directly impact the coastal carbon cycle via export of carbon from land to sea, while also stimulating phytoplankton production due to the influx of nutrients to the coastal ocean. To assess the impact of high precipitation and river flow events on the coastal carbon cycle, we have integrated multiple observing platforms in an analytical framework to dynamically observe carbon-related properties. The new observing system testbed (NOS-T) allows for an estimate of phytoplankton and organic carbon stocks in the surface ocean, with a goal of providing near real time analytical capability. A case study of high river discharge in the mid-Atlantic in the summer and fall of 2018 and 2021 were used to examine how riverine carbon manifests along the land-estuary-ocean continuum particularly in Chesapeake Bay. Chesapeake Bay was chosen as the study site because of long term monitoring by the Chesapeake Bay Program and a robust and well-developed regional biogeochemical modeling system, the Chesapeake Bay Environmental Forecast System (CBEFS), that is publicly available. There is also new capability in Chesapeake Bay to combine hyperspectral radiometric data from the Aerosol Robotic Network site that is online in 2022 with in-water observations of optical properties. Precipitation data from the Global Precipitation Measurement IMERG data set was used to establish triggering criteria for storm carbon flux observation. USGS and in-water carbon data were used to establish statistical models to estimate the mass flux of organic carbon into Chesapeake Bay using measured river discharge. The year 2018 was examined as there was record rainfall and near record river flow in the late summer. The CBEFS modeling was compared with in-water estimates of dissolved organic carbon (DOC) to assess the model’s ability to capture storm fluxes of carbon to the ecosystem. Multiple satellite platforms were also used to assess how remote sensing using passive Earth orbiting sensors can be used to observe carbon in this complex coastal region. A set of recommendations have been established to improve sensing capability to measure aquatic carbon during storm events. A unique challenge in these dynamic inland waters is how rapidly carbon fluxes can evolve in space and time, with many sources contributing to the water leaving reflectance that satellites can observe. To improve our ability to quantify carbon stocks and fluxes in near real time, a suite of satellite sensors and high-resolution modeling capability is needed, all supplemented by in situ monitoring. Future inclusion of in-water observations that would be deployed when the system reaches triggering criteria, as well as taskable orbital instruments, will improve estimates of ocean carbon properties and provide the ability to calculate major carbon stocks and fluxes in near real time following episodic storm events.

land-ocean continuum↗
DOE OSTI2017

Combinations of NIR, Raman spectroscopy and physicochemical measurements for improved monitoring of solvent extraction processes using hierarchical multivariate analysis models

The reliability of chemical processes can be greatly improved by implementing inline monitoring systems. Combining multivariate analysis with non-destructive sensors can enhance the process without interfering with the operation. Here, we present here hierarchical models using both principal component analysis and partial least square analysis developed for different chemical components representative of solvent extraction process streams. A training set of 380 samples and an external validation set of 95 samples were prepared and Near infrared and Raman spectral data as well as conductivity under variable temperature conditions were collected. The results from the models indicate that careful selection of the spectral range is important. By compressing the data through Principal Component Analysis (PCA), we lower the rank of the data set to its most dominant features while maintaining the key principal components to be used in the regression analysis. Within the studied data set, concentration of five chemical components were modeled; total nitrate (NO 3 - ), total acid (H + ), neodymium (Nd 3+ ), sodium (Na + ), and ionic strength (I.S.). The best overall model prediction for each of the species studied used a combined data set comprised of complementary techniques including NIR, Raman, and conductivity. Finally, our study shows that chemometric models are powerful but requires significant amount of carefully analyzed data to capture variations in the chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Demonstration of VOC Fenceline Sensors and Canister Grab Sampling near Chemical Facilities in Louisville, Kentucky

Experimental fenceline sensor pods (SPods) fitted with 30 s duration canister grab sampling (CGS) systems were deployed at a site near chemical facilities in Louisville, KY, from 4 June 2018 to 5 January 2020. The objective of the study was to better understand lower cost 10.6 eV photoionization detector (PID)-based volatile organic compound (VOC) sensors and investigate their utility for near-source emissions detection applications. Prototype SPods containing PID sensor elements from two different manufacturers yielded between 78% and 86% valid data over the study, producing a dataset of over 120,000 collocated pair fenceline measurements averaged into 5-min datapoints. Ten-second time-resolved SPod data from an elevated fenceline sensor signal day are presented, illustrating source emission detections from the direction of a facility 500 m west of the monitoring site. An SPod-triggered CGS acquired in the emission plume on this day contained elevated concentrations of 1,3-butadiene and cyclohexane (36 parts per billion by volume (ppbv) and 637 ppbv, respectively), compounds known to be emitted by this facility. Elevated concentrations of these compounds were observed in a subset of the 61 manual and triggered CGS grab samples acquired during the study, with winds from the west. Using novel wind-resolved visualization and normalization approaches described herein, the collocated pair SPod datasets exhibited similarity in emission source signature. With winds from the west, approximately 50% of SPod readings were above our defined theoretical detection limit indicating persistent measurable VOC signal at this site. Overall, this 19-month study demonstrated reasonable prototype SPod operational performance indicating that improved commercial forms of lower cost PID sensors could be useful for select VOC fenceline monitoring applications.

1,3-butadiene↗
DOE OSTI2024

Development of an Attenuated Total Reflectance–Ultraviolet–Visible Probe for the Online Monitoring of Dark Solutions

Optical spectroscopy is a valuable tool for on-line monitoring of a variety of processes. Ultraviolet-visible (UV-vis) spectroscopy in particular, can monitor the concentration of analytes as well as identify speciation and oxidation state. However, it can be difficult to impossible to employ UV-vis based sensors on chemical systems that are very dark (i.e., high optical density) as exceedingly short pathlengths are required (for transmission approaches) or effective means of backscattering are needed (for reflectance approaches). Examples of processes that would benefit significantly from the use of optical sensors and encounter these challenges include used nuclear fuel recycling and molten salts with high concentrations of dissolved uranium. Utilizing an attenuated total reflectance (ATR) UV-vis approach can overcome these challenges and allow for the measurement of solutions orders of magnitude more concentrated than transmission UV-vis. However, determining ideal sensor specifications for varied processes can be time consuming and expensive. Here, in this study, we evaluate the ability for a novel ATR-UV-vis probe to measure very concentrated solutions of Co(II) and Ni(II) nitrate as well as organic dyes (methylene blue, acid red 1, and crystal violet). This sensor design provides a modular method for exploring possible “pathlengths” by altering the exposed ATR fiber length. Also studied were approaches to loading and measuring the sensor cell. These results are compared to a traditional 1 cm cuvette measured by transmission UV-vis. It was found that the ATR-UV-vis probe was capable of measuring solutions 600 times more concentrated than the 1 cm cuvette. Advanced data analysis in the form of multivariate curve resolution (MCR) was used to analyze the speciation of methylene blue over a large concentration range. The application of this novel ATR-UV-vis probe to the interrogation of dark solutions is a promising avenue for use in on-line monitoring of nuclear processes.

47 OTHER INSTRUMENTATION↗
NASA NTRS2013

Sample Analysis at Mars Instrument Simulator

The Sample Analysis at Mars Instrument Simulator (SAMSIM) is a numerical model dedicated to plan and validate operations of the Sample Analysis at Mars (SAM) instrument on the surface of Mars. The SAM instrument suite, currently operating on the Mars Science Laboratory (MSL), is an analytical laboratory designed to investigate the chemical and isotopic composition of the atmosphere and volatiles extracted from solid samples. SAMSIM was developed using Matlab and Simulink libraries of MathWorks Inc. to provide MSL mission planners with accurate predictions of the instrument electrical, thermal, mechanical, and fluid responses to scripted commands. This tool is a first example of a multi-purpose, full-scale numerical modeling of a flight instrument with the purpose of supplementing or even eliminating entirely the need for a hardware engineer model during instrument development and operation. SAMSIM simulates the complex interactions that occur between the instrument Command and Data Handling unit (C&DH) and all subsystems during the execution of experiment sequences. A typical SAM experiment takes many hours to complete and involves hundreds of components. During the simulation, the electrical, mechanical, thermal, and gas dynamics states of each hardware component are accurately modeled and propagated within the simulation environment at faster than real time. This allows the simulation, in just a few minutes, of experiment sequences that takes many hours to execute on the real instrument. The SAMSIM model is divided into five distinct but interacting modules: software, mechanical, thermal, gas flow, and electrical modules. The software module simulates the instrument C&DH by executing a customized version of the instrument flight software in a Matlab environment. The inputs and outputs to this synthetic C&DH are mapped to virtual sensors and command lines that mimic in their structure and connectivity the layout of the instrument harnesses. This module executes, and thus validates, complex command scripts prior to their up-linking to the SAM instrument. As an output, this module generates synthetic data and message logs at a rate that is similar to the actual instrument.

Benna, Mehdi↗
DOE OSTI2017

L-edge spectroscopy of dilute, radiation-sensitive systems using a transition-edge-sensor array

Here, we present X-ray absorption spectroscopy and resonant inelastic X-ray scattering (RIXS) measurements on the iron L-edge of 0.5 mM aqueous ferricyanide. These measurements then demonstrate the ability of high-throughput transition-edge-sensor (TES) spectrometers to access the rich soft X-ray (100–2000 eV) spectroscopy regime for dilute and radiation-sensitive samples. Our low-concentration data are in agreement with high-concentration measurements recorded by grating spectrometers. These results show that soft-X-ray RIXS spectroscopy acquired by high-throughput TES spectrometers can be used to study the local electronic structure of dilute metal-centered complexes relevant to biology, chemistry, and catalysis. In particular, TES spectrometers have a unique ability to characterize frozen solutions of radiation- and temperature-sensitive samples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2008

Stochastic Transport Theory for Investigating the Three-Dimensional Canopy Structure from Space Measurements

Radiation reflected from vegetation canopies exhibits high spatial variation. Satellite-borne sensors measure the mean intensities emanating from heterogeneous vegetated pixels. The theory of radiative transfer in stochastic media provides the most logical linkage between satellite observations and the three-dimensional canopy structure through a closed system of simple equations which contains the mean intensity and higher statistical moments directly as its unknowns. Although this theory has been a highly active research field in recent years, its potential for satellite remote sensing of vegetated surfaces has not been fully realized because of the lack of models of a canopy pair-correlation function that the stochastic radiative transfer equations require. The pair correlation function is defined as the probability of finding simultaneously phytoelements at two points. This paper presents analytical and Monte Carlo generated pair correlation functions. Theoretical and numerical analyses show that the spatial correlation between phytoelements is primarily responsible for the effects of the three-dimensional canopy structure on canopy reflective and absorptive properties. The pair correlation function, therefore, is the most natural and physically meaningful measure of the canopy structure over a wide range of scales. The stochastic radiative transfer equations naturally admit this measure and thus provide a powerful means to investigate the three-dimensional canopy structure from space. Canopy reflectances predicted by the stochastic equations are assessed by comparisons with the PARABOLA measurements from coniferous and broadleaf forest stands in the BOREAS Southern Study Areas. The pair correlation functions are derived from data on tree structural parameters collected during field campaigns conducted at these sites. The simulated canopy reflectances compare well with the PARABOLA data.

Huang, Dong↗
DOE OSTI2013

In-Situ Statistical Analysis of Autotune Simulation Data using Graphical Processing Units

Developing accurate building energy simulation models to assist energy efficiency at speed and scale is one of the research goals of the Whole-Building and Community Integration group, which is a part of Building Technologies Research and Integration Center (BTRIC) at Oak Ridge National Laboratory (ORNL). The aim of the Autotune project is to speed up the automated calibration of building energy models to match measured utility or sensor data. The workflow of this project takes input parameters and runs EnergyPlus simulations on Oak Ridge Leadership Computing Facility’s (OLCF) computing resources such as Titan, the world’s second fastest supercomputer. Multiple simulations run in parallel on nodes having 16 processors each and a Graphics Processing Unit (GPU). Each node produces a 5.7 GB output file comprising 256 files from 64 simulations. Four types of output data covering monthly, daily, hourly, and 15- minute time steps for each annual simulation is produced. A total of 270TB+ of data has been produced. In this project, the simulation data is statistically analyzed in-situ using GPUs while annual simulations are being computed on the traditional processors. Titan, with its recent addition of 18,688 Compute Unified Device Architecture (CUDA) capable NVIDIA GPUs, has greatly extended its capability for massively parallel data processing. CUDA is used along with C/MPI to calculate statistical metrics such as sum, mean, variance, and standard deviation leveraging GPU acceleration. The workflow developed in this project produces statistical summaries of the data which reduces by multiple orders of magnitude the time and amount of data that needs to be stored. These statistical capabilities are anticipated to be useful for sensitivity analysis of EnergyPlus simulations

accelerators↗
NASA NTRS2004

Rapid Chemometric Filtering of Spectral Data

A method of rapid, programmable filtering of spectral transmittance, reflectance, or fluorescence data to measure the concentrations of chemical species has been proposed. By programmable is meant that a variety of spectral analyses can readily be performed and modified in software, firmware, and/or electronic hardware, without need to change optical filters or other optical hardware of the associated spectrometers. The method is intended to enable real-time identification of single or multiple target chemical species in applications that involve high-throughput screening of multiple samples. Examples of such applications include (but are not limited to) combinatorial chemistry, flow cytometry, bead assays, testing drugs, remote sensing, and identification of targets. The basic concept of the proposed method is to perform real-time crosscorrelations of a measured spectrum with one or more analytical function(s) of wavelength that could be, for example, the known spectra of target species. Assuming that measured spectral intensities are proportional to concentrations of target species plus background spectral intensities, then after subtraction of background levels, it should be possible to determine target species concentrations from cross-correlation values. Of course, the problem of determining the concentrations is more complex when spectra of different species overlap, but the problem can be solved by use of multiple analytical functions in combination with computational techniques that have been developed previously for analyses of this type. The method is applicable to the design and operation of a spectrometer in which spectrally dispersed light is measured by means of an active-pixel sensor (APS) array. The row or column dimension of such an array is generally chosen to be aligned along the spectral-dispersion dimension, so that each pixel intercepts light in a narrow spectral band centered on a wavelength that is a known function of the pixel position. The proposed method admits of two hardware implementations for computing cross-correlations in real time.

Beaman, Gregory↗
DOE OSTI2016

Distinct regions that control ion selectivity and calcium-dependent activation in the bestrophin ion channel

Cytoplasmic calcium (Ca 2+ ) activates the bestrophin anion channel, allowing chloride ions to flow down their electrochemical gradient. Mutations in bestrophin 1 (BEST1) cause macular degenerative disorders. Previously, we determined an X-ray structure of chicken BEST1 that revealed the architecture of the channel. Here, we present electrophysiological studies of purified wild-type and mutant BEST1 channels and an X-ray structure of a Ca 2+ -independent mutant. From these experiments, we identify regions of BEST1 responsible for Ca 2+ activation and ion selectivity. A “Ca 2+ clasp” within the channel’s intracellular region acts as a sensor of cytoplasmic Ca 2+ . Alanine substitutions within a hydrophobic “neck” of the pore, which widen it, cause the channel to be constitutively active, irrespective of Ca 2+ . We conclude that the primary function of the neck is as a “gate” that controls chloride permeation in a Ca 2+ -dependent manner. In contrast to what others have proposed, we find that the neck is not a major contributor to the channel’s ion selectivity. We find that mutation of a cytosolic “aperture” of the pore does not perturb the Ca 2+ dependence of the channel or its preference for anions over cations, but its mutation dramatically alters relative permeabilities among anions. The data suggest that the aperture functions as a size-selective filter that permits the passage of small entities such as partially dehydrated chloride ions while excluding larger molecules such as amino acids. Furthermore, unlike ion channels that have a single “selectivity filter,” in bestrophin, distinct regions of the pore govern anion-vs.-cation selectivity and the relative permeabilities among anions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1998

On-board Science Understanding: NASA Ames' Efforts

In the near future NASA intends to explore various regions of our solar system using robotic devices such as rovers, spacecraft, airplanes, and/or balloons. Such platforms will likely carry imaging devices, and a variety of analytical instruments intended to evaluate the chemical and mineralogical nature of the environment(s) that they encounter. Historically, mission operations have involved: (1) return of scientific data from the craft; (2) evaluation of the data by space scientists; (3) recommendations of the scientists regarding future mission activity; (4) commands for achieving these activities being transmitted to the craft; and (5) the activity being undertaken. This cycle is then repeated for the duration of the mission with command opportunities once or perhaps twice per day. In a rapidly changing environment, such as might be encountered by a rover traversing hundreds of meters a day or a spacecraft encountering an asteroid, this historical cycle is not amenable to rapid long range traverses, discovery of novelty, or rapid response to any unexpected situations. In addition to real-time response issues, the nature of imaging and/or spectroscopic devices are such that tremendous data volumes can be acquired, for example during a traverse. However, such data volumes can rapidly exceed on-board memory capabilities prior to the ability to transmit it to Earth. Additionally, the necessary communication band-widths are restrictive enough so that only a small portion of these data can actually be returned to Earth. Such scenarios clearly require the enabling of some crucial decisions to be made on-board by these robotic explorers. These decisions transcend the electromechanical control, health, and navigation issues associated with robotic operations. Instead they focus upon a long term goal of automating scientific discovery based upon data returned by sensors of the robot craft. Such an approach would eventually enable it to understand what is interesting because the data deviates from expectations generated by current theories/models of planetary processes that could have resulted in the observed data. Such interesting data and/or conclusions can then be selectively transmitted to Earth thus reducing memory and communications demands.

Roush, Ted L.↗
DOE OSTI2018

Anomaly analysis and visualization for dynamic networks through spatiotemporal graph segmentations

With recent technology advance in Internet of Things (IoT) that involves human, sensors, and mobile devices, networks are not only growing much larger but more complex and dynamic in nature. The spatiotemporal dynamics of networks are represented by both topological changes and temporal shifts of attribute information associated with network components. Understanding the pattern and trend of dynamic networks is increasingly important. While data mining approaches are generally useful in analyzing the statistical properties of networks, there has been recent trend to consider bringing human into the loop, and to examine how feedback from visualizations of large-scale dynamic networks can further improve data mining and machine learning. Traditional visualization methods based on animation and sequences of snapshot graphs are also limited by human cognitive capability. Here, we present a dynamic network analysis and visualization (DNAV) tool which explores the spatiotemporal dimensions of graph components. In particular, nodes and edges are augmented with spatiotemporal segmentation based on both topological and attribute dynamics (e.g., time and locations of connectivity). To further facilitate analysis of large dynamic networks, DNAV includes statistical dynamic overviews alongside graph views, as well as data filtering modules for scalable analysis. Using case studies on public datasets, we demonstrate the effectiveness of DNAV in understanding and analyzing anomalies in dynamic networks such as computer communication networks.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Battery Capacity Fading Estimation Using a Force-Based Incremental Capacity Analysis

Traditionally health monitoring techniques in lithium-ion batteries rely on voltage and current measurements. A novel method of using a mechanical rather than electrical signal in the incremental capacity analysis (ICA) method is introduced in this paper. This method derives the incremental capacity curves based onmeasured force (ICF) instead of voltage (ICV). The force ismeasured on the surface of a cell under compression in a fixture that replicates a battery pack assembly and preloading. The analysis is performed on data collected from cycling encased prismatic Lithium-ion Nickel-Manganese-Cobalt Oxide (NMC) cells. For the NMC chemistry, the ICF method can complement or replace the ICV method for the following reasons. The identified ICV peaks are centered around 40% of state of charge (SOC) while the peaks of the ICF method are centered around 70% of SOC indicating that the ICF can be used more often because it is more likely that an electric vehicle (EV) or a plug-in hybrid electric vehicle (PHEV) will traverse the 70% SOC range than the 40% SOC. In addition the Signal to Noise ratio (SNR) of the force signal is four times larger than the voltage signal using laboratory grade sensors. The proposed ICF method is shown to achieve 0.42% accuracy in capacity estimation during a low C-rate constant current discharge. Future work will investigate the application of the capacity estimation technique under charging and operation under high C-rates by addressing the transient behavior of force so that an online methodology for capacity estimation is developed.

25 ENERGY STORAGE↗