In-Situ (Analytical) Instruments
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In-Situ analytical instruments technologies↗
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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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Probing Dynamic Phase Changes in Electrochemical Systems with Cryogenic and in Situ Analytical Electron Microscopy (Final Technical Report)
In this project, we focus on the advancement of our newly developed, unique in situ and cryogenic analytical electron microscopy (AEM) techniques and the development of additional high-end capabilities to quantitatively elucidate the mechanisms of resistive state changes in solid-state electrochemical materials for non-volatile, neuromorphic memory. The objectives of the proposed research are (1) to characterize and elucidate the mechanisms by which electronic state changes occur in various solid-state devices to build guiding principles for electrochemically activated smart materials; (2) to advance our understanding of such mechanisms by coupling cryogenic and in situ techniques to control kinetics of the observed mechanisms while mitigating probe-induced damage; and (3) to utilize additional advanced techniques including electron-beam induced current and quantum mechanical simulations in order to identify the underlying fundamental science of such processes, including roles of defect formation and its effect on phase nucleation, as well as dynamics of these processes in the electrochemical systems at the nanometer scale.
25 ENERGY STORAGE↗
SOMA: Observability, monitoring, and in situ analytics for exascale applications
With the rise of exascale systems and large, data-centric workflows, the need to observe and analyze high performance computing (HPC) applications during their execution is becoming increasingly important. HPC applications are typically not designed with online monitoring in mind, therefore, the observability challenge lies in being able to access and analyze interesting events with low overhead while seamlessly integrating such capabilities into existing and new applications. We explore how our service-based observation, monitoring, and analytics (SOMA) approach to collecting and aggregating both application-specific diagnostic data and performance data addresses these needs. Furthermore, we present our SOMA framework and demonstrate its viability with LULESH, a hydrodynamics proxy application. Then we focus on Astaroth, a multi-GPU library for stencil computations, highlighting the integration of the TAU and APEX performance tools and SOMA for application and performance data monitoring.
97 MATHEMATICS AND COMPUTING↗
Portable and Composable Flow Graphs for In Situ Analytics
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Computer science↗
Predicting Execution Times for Disk-based and In-Situ Parallel Data Analytics (Final Technical Report)
In recent years, there has been a significant amount of interests in in-situ analytics on simulation programs. For a variety of reasons, it is desirable to be able to predict the execution time of an analytics program. At the same time, frameworks such as MapReduce have become popular for scientific data analytics. This paper focuses on developing performance models for predicting execution time of parallel data analytics, with a special emphasis on in-situ analytics. We take two distinct approach towards performance prediction. We first expand SKOPE (a SKeleton framewOrk for Performance Exploration) with performance models for disk data read, cache performance, and page fault penalty. Second, an analytical performance model is also developed. We have evaluated our performance prediction framework as well as the analytical model on three hardware setups with well-known data mining algorithms implemented in three programming paradigms, MapReduce, MATE (a MapReduce-like parallel system with an alternate API for multi-core environments) and Smart (a MapReduce-like framework for in-situ analytics). Results show that our performance prediction framework along with the incorporated performance models are capable of accurately predicting execution times for parallel scientific analytics on different hardware setups.
97 MATHEMATICS AND COMPUTING↗
Collaborative: in situ visual analytics technologies for extreme scale combustion simulations
This project aims to drastically enhance the usability of in situ analysis and visualization for extreme-scale scientific simulations. Current exascale computing capabilities promise to offer greater predictive ability of simulations and to further push the frontiers of science and technology. However, to validate the simulation output at extreme scale, examine the modeled phenomena, and discover previously unknowns from the output data, the output must be reduced or transformed in situ as it is being generated during the simulation such that the amount of data to examine and store is kept to a minimum. Such in situ approaches allow us to process and analyze the data and any embedded geometry to an extent that would be prohibitively expensive, if not impossible, to perform as a post hoc task. While in situ processing has been demonstrated to be a feasible and promising approach, its full potential has not yet been leveraged. In this project, we have developed comprehensive enhancements to in situ technology based on probability distributions in data. Our research focuses on jointly developing new ways of interacting with massive statistical samples while creatively utilizing new state-of-the-art computational resources to push the boundaries of in situ exploration. Moreover, we have developed new time-dependent techniques to enable previously unattainable capabilities in areas such as intelligent simulation steering and precise feature identification. We have experimentally studied our design and implementation at NERSC and OLCF, and are able to leverage existing in situ infrastructures whenever possible. While the exemplar in this project is combustion, many other fields for which turbulent transport is important, e.g., fusion, climate, astrophysics among others, encounter similar issues as simulations scale up to the exascale. This project shows its potential to generate high impact on DOE missions since the resulting technology promises to improve scientists’ ability to rapidly and correctly interpret and tune extreme-scale simulations, leading to new scientific understanding and advancements.
97 MATHEMATICS AND COMPUTING↗
Ferroelectric base multiple radiations source for in-situ multifunctional analytical instruments
A ferroelectric based multiple radiation source is being developed and tested at JPL. This device has the potential to emit five radation types enabling a new generation of compact, low power, low mass in-situ analysis instruments.
Sherrit, Stewart↗
Lunar and Planetary Science XXXV: The Future of Mars Surface Exploration
The session The Future of Mars Surface Exploration includes the following topics: 1) High Resolution Laser Scanning Techniques for Rock Abrasion and Texture Analyses on Mars and Earth; 2) Definitive Mineralogical Analysis of Mars Analog Rocks Using the CheMin XRD/XRF Instrument; 3) Quantitative Mineralogical Analysis of Mars Analogues Using CHEMIN Data and Rietveld Refinement; 4) In Situ Analytical Strategy for Mars Combining X-Ray and Optical Techniques; 5) In-Situ Dating on Mars: The Potential of OSL Dating; 6) Experiment of Dynamic Albedo of Neutrons (DAN): Searching for Water-rich Spots from the Rover on the Surface of Mars; and 7) Developing an Automated Science Analysis System for Mars Surface Exploration for MSL and Beyond.
Source record↗
Metal–Organic Framework-Based Microfluidic Impedance Sensor Platform for Ultrasensitive Detection of Perfluorooctanesulfonate
The growing global concerns to public health from human exposure to perfluorooctanesulfonate (PFOS) requires rapid, sensitive, in-situ detection where current, state-of-the-art techniques are yet to adequately meet sensitivity and selectivity standards of the real-world. This work presents, for the first time, a synergistic approach for the targeted affinity-based capture of PFOS using a porous sorbent probe that enhances detection sensitivity by embedding it on a microfluidic conductive platform. This novel sorbent-containing platform functions as an electrochemical sensor to directly measure PFOS concentration through a proportional change in electrical response (increase in impedance). The extremely high surface area and pore volume of mesoporous metal-organic framework (MOF) Cr-MIL-101 is used as the probe for targeted PFOS capture based on the affinity of the chromium center towards both the fluorine tail groups as well as the sulfonate functionalities as demonstrated by spectroscopic (NMR and XPS) and microscopic (TEM) studies. Answering the need for an ultrasensitive PFOS detection technique, we are embedding these MOF capture probes inside a microfluidic channel, sandwiched between interdigitated microelectrodes (IDµE). The nanoporous geometry increases the signal to noise ratio of interdigitated microelectrodes tremendously increasing sensitivity; this in combination with the ability of the capture probes to interact with the PFOS at the molecular level and effectively transduce that response electrochemically has allowed us achieve a PFOS detection limit of 0.5 ng/L, which is unprecedented for in-situ analytical PFOS sensors and even comparable to quantification limits achieved using state-of-the-art ex situ techniques.
36 MATERIALS SCIENCE↗
Classification of Ion Mobility Data Using the Neural Network Approach
Determination of atmospheric and surface elemental and molecular composition of various solar system bodies is essential to the development of a firm understanding of the origin and evolution of the solar system. Furthermore, such data is needed to address the intriguing question of whether or not life exists or once existed elsewhere in the Solar System. As such, these measurements are among the primary scientific goals of NASA s current and future planetary missions. In recent years, significant progress toward both miniaturization and field portability of in situ analytical separation and detection devices have been made with future planetary explorations in mind. However, despite all these advances, accurate in situ identification of atmospheric and surface compounds remains a big challenge. In response to that we are developing various hardware and software tools which would enable us to uniquely identify species of interest in a complex chemical environment.
Duong, T. A.↗
STUDIES ON PIPELINE POLYETHYLENES IN HYDROGEN GAS ENVIRONMENTS USING IN-SITU AND EX-SITU CHARACTERIZATION METHODS
Polymeric materials are commonplace in the natural gas infrastructure as distribution pipes, coatings, seals, and gaskets. Under the auspices of the U.S. Department of Energy HyBlend program, one of the means to reduce greenhouse gas emissions is with replacing natural gas, either partially or completely, with hydrogen. This approach makes it imperative that we conduct near-term and long-term materials compatibility research in these relevant environments. Insights into the effects of hydrogen and hydrogen gas blends on polymer integrity can be gained through both ex-situ and in-situ analytical methods. Our work represented here highlights a study of the behavior of pipeline polyethylene (PE) materials, including HDPE (Dow 2490 and GDB50) and MDPE (Ineos and legacy Dupont Aldyl A), when exposed to hydrogen by means of in-situ X-ray scattering and ex-situ Raman spectroscopy techniques. Samples were tested in ex-situ hydrogen and argon gas environments and in-situ hydrogen environments to identify differences due to permeation and solubility of these gases. These methods complemented each other because Raman spectroscopy could capture permanent effects after materials were removed from gaseous environments, and in-situ X-ray scattering analysis collected real-time data to elucidate the impact of the gas environment on polymer microstructure. Data collected revealed that the aforementioned polymers did not show significant changes in crystallinity and microstructure under the exposure conditions tested. Our findings from these studies will help establish real-time effects caused by hydrogen gas transport through pipeline polyethylenes by way of its influence on polymer structure and chemistry, which is directly related to pipeline mechanical strength and longevity of service.
Hydrogen materials compatibility, Natural gas pipe↗
Monitoring Radiochemical Processing Streams for the 238 Pu Supply Program with Process Pulse II
Oak Ridge National Laboratory (ORNL) is developing advanced spectroscopic and real-time monitoring capabilities to improve the timeliness of analytical measurements and process decisions for the 238Pu Supply Program. Reducing the time, resources, and costs associated with each production campaign is critical because overlapping campaigns will be required to meet the production goals of the National Aeronautics and Space Administration. Real-time, in situ analytical measurements in the heavily shielded hot cells at the Radiochemical Engineering Development Center (REDC) will allow for rapid process information feedback and operational benefits that help the 238Pu supply program scale-up production efforts. Noteworthy steps were taken during Campaign 5 to establish the ability to monitor processing streams in real time with spectrophotometry and a commercially available online monitoring software called The Unscrambler X Process Pulse II (PP) multivariate statistical process monitoring system by Camo Analytics (version 5.60). PP automates univariate-type calculations within the software itself and executes multivariate models built using The Unscrambler X (version 10.4 or newer). The Unscrambler is a commercially available data analysis software made by the same company. PP is composed of easy-to-use-tools for all personnel, including data scientists and technicians. The software can be used to plot analyte concentration profiles, spectral data, and other process variables in real time. All process data are represented in a single view with interactive charts useful for viewing how a process evolves over time.
07 ISOTOPE AND RADIATION SOURCES↗
The Laser Ablation Ion Funnel: Sampling for in situ Mass Spectrometry on Mars
A considerable investment has been made by NASA and other space agencies to develop instrumentation suitable for in situ analytical investigation of extra terrestrial bodies including various mass spectrometers (time-of-flight, quadrupole ion trap, quadrupole mass filters, etc.). However, the front-end sample handling that is needed to collect and prepare samples for interrogation by such instrumentation remains underdeveloped. Here we describe a novel approach tailored to the exploration of Mars where ions are created in the ambient atmosphere via laser ablation and then efficiently transported into a mass spectrometer for in situ analysis using an electrodynamic ion funnel. This concept would enable elemental and isotopic analysis of geological samples with the analysis of desorbed organic material a possibility as well. Such an instrument would be suitable for inclusion on all potential missions currently being considered such as the Mid-Range Rover, the Astrobiology Field Laboratory, and Mars Sample Return (i.e., as a sample pre-selection triage instrument), among others.
Johnson, Paul V.↗
Precision Subsampling System for Mars Surface Missions
The ability to analyze heterogeneous rock samples at fine spatial scales would represent a powerful addition to our planetary in situ analytical toolbox. This is particularly true for Mars, where the signatures of past environments and, potentially, habitability are preserved in chemical and morphological variations across sedimentary layers and among mineral pr.ases in a given rock specimen. On Earth, microbial life often associates with surfaces at the interface of chemical nutrients, and ultimately retains sub-millimeter to millimeter-scale layer confinement in fossilization. On Mars, and possibly other bodies, trace chemical markers (elemental, organic/molecular, isotopic, chiral, etc.) and fine-scale morphological markers (e.g., micro-fossils) may he too subtle, degraded, or ambiguous to be detected, using miniaturized instrumentation, without some concentration or isolation. This is because (i) instrument sensitivity may not be high enough to detect trace markers in bulk averages; and (ii) instrument s~lectiviry may not be sufficient to distinguish such markers from interfering/counteracting signals from the bulk. Moreover from a fundamental chemostratigraphic perspective there would be a great benefit to assessing specific chemical and stable isotopic gradients, over millimeter-to-centimeter scales and beyond, with higher precision than currently possible in situ. We have developed a precision subsampling system (PSS) that addresses this need while remaining relatively flexible to a variety of instruments that may take advantage of the capability on future missions. The PSS is relevant to a number of possible lander/rover missions, especially Mars Sample Return. Our specific PSS prototype is undergoing testing under Mars ambient conditions, on a variety of natural analog rocks and rock drill cores, using a set of complementary flight-compatible measurement techniques. The system is available for testing with other contact instruments that may benefit from precision sampling.
Mahaffy, P. R.↗
A scalable and autoclavable oxygen nanosensor platform for metabolic monitoring of Saccharomyces cerevisiae in a bioreactor and other in situ systems
Polymer-encapsulated dye nanoparticle sensors are a valuable approach to achieving in situ analyte measurements with luminescence; however, typical emulsion-based nanosensors are poorly suited for large-scale biological samples due to limitations of synthesis scalability and stability. Branched polyethylenimine (PEI) is a versatile polymer scaffold ideal for constructing nanoparticles with various covalently conjugated moieties due to their high density of reactive primary amines, high water solubility, and biological stability. In this work, we used branched polyethylenimine as a scaffold-based approach for making a stable and scalable ratiometric oxygen sensor. Pt (II) tetracarboxyporphine was used as an oxygen-sensing dye and coumarin 343 as a reference dye, all covalently linked to the PEI scaffold producing a product that could withstand sterilization procedures and easily be scaled. To minimize toxicity from the PEI scaffold, we conjugated it with 2000 MW PEG. The applicability of the sensors was demonstrated in a 200 mL Saccharomyces cerevisiae yeast culture, using orthogonal luminescent and electrochemical oxygen measurements to validate sensor response and measure the metabolic activity of the yeast in our culture. Further, this approach was able to match the sensitivity of our electrochemical measurements while improving upon drawbacks of other luminescent methods of oxygen detection, demonstrating effective monitoring for at least 20 h. Our scaffold-based approach is a modular and easily translatable technology that could be useful in various biotechnological applications.
59 BASIC BIOLOGICAL SCIENCES↗
In-situ monitoring of atomically dispersed Pt sites supported on OMS-2 during CO 2 activation
Atomically dispersed catalysts have drawn great interest lately, as they showcase a high density of active sites, selectivity, and high turnover frequencies in oxidation chemistry due to labile oxygen activation. In contrast, the applications of these catalysts have lagged in reduction reactions due to the ambiguity caused by the sintering and restructuring of active sites. To bridge this gap, the evolution of Pt 4+ isomorphically substituted into an octahedral molecular sieve structure (OMS-2) under reductive conditions was correlatively characterized using multiple in-situ analytical techniques such as ambient pressure X-ray photoelectron spectroscopy, environmental transmission electron microscopy, and solid-state nuclear magnetic resonance. The surface dynamics of the Pt single atoms were revealed during the Reverse Water Gas Shift (RWGS) reaction, where the active sites were identified as two-coordinated platinum single atoms. Under reaction, we show nonbinding atoms adjacent to the single atoms restructured the motif of the single atoms to Pt 2+ via ion mobility of potassium, increasing the activation energy by 25.6 kJ/mol. Here, this work also highlights the potential for increased stability of the single atom sites via isomorphic substitution of the metal oxide support, since the Pt-OMS-2 catalyst retained activity for about 33 h before deactivation, after which nanoparticles were observed in TEM images. This work offers a new perspective in single atom synthesis using the metal oxide as the host for the single atom site, instead of adatoms on the surface
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Deciphering Catalyst–Support Interaction via Doping for Highly Active and Durable Oxygen Evolution Catalysis
The design of oxygen evolution reaction (OER) electrocatalysts demands a delicate balance between activity and stability. Here, in this study, we present a rational design approach that leverages catalyst-support interactions to enhance both the intrinsic activity and durability of Ir-based catalysts. Our study reveals that while Mo doping energetically promotes the formation of high-valent Ir species, enhancing intrinsic catalytic activity, it also leads to a reduction in electrical conductivity. These findings emphasize that supporting doping can introduce both beneficial and limiting effects, highlighting the need for a carefully balanced design strategy to optimize the overall OER performance. Simultaneously, in situ analytical techniques and comparative evaluation reveal the crucial role of oxide supports in stabilizing the catalyst. These findings highlight the pivotal role of interface engineering in maintaining catalyst integrity and the need for support materials that balance dopant-driven electronic promotion with structural and electrochemical robustness. These interconnected degradation pathways highlight the need to move beyond a catalyst-centric view and instead adopt a system-level understanding of the stability. Our approach offers a strong foundation for the rational design and evaluation of high-performance OER electrocatalysts for electrochemical energy applications.
Kim, Jinyeop [Korea Advanced Inst. Science and Tec↗