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DOE OSTI2021

Bridging Scales in Bioenergy and Catalysis: A Review of Mesoscale Modeling Applications, Methods, and Future Directions

Between the molecular and reactor scales, which are familiar to the chemical engineering community, lies an intermediate regime, here termed the “mesoscale,” where transport phenomena and reaction kinetics compete on similar time scales. Bioenergy and catalytic processes offer particularly important examples of mesoscale phenomena owing to their multiphase nature and the complex, highly variable porosity characteristic of biomass and many structured catalysts. In this review, we overview applications and methods central to mesoscale modeling as they apply to reaction engineering of biomass conversion and catalytic processing. A brief historical perspective is offered to put recent advances in context. Applications of mesoscale modeling are described, and several specific examples from biomass pyrolysis and catalytic upgrading of bioderived intermediates are highlighted. Methods including reduced order modeling, finite element and finite volume approaches, geometry construction and import, and visualization of simulation results are described; in each category, recent advances, current limitations, and areas for future development are presented. Owing to improved access to high-performance computational resources, advances in algorithm development, and sustained interest in reaction engineering to sustainably meet societal needs, we conclude that a significant upsurge in mesoscale modeling capabilities is on the horizon that will accelerate design, deployment, and optimization of new bioenergy and catalytic technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

A Novel Architecture for Attack-Resilient Wide-Area Protection and Control System in Smart Grid

Wide-area protection and control (WAPAC) systems are widely applied in the energy management system (EMS) that rely on a wide-area communication network to maintain system stability, security, and reliability. As technology and grid infrastructure evolve to develop more advanced WAPAC applications, however, so do the attack surfaces in the grid infrastructure. This paper presents an attack-resilient system (ARS) for the WAPAC cybersecurity by seamlessly integrating the network intrusion detection system (NIDS) with intrusion mitigation and prevention system (IMPS). In particular, the proposed NIDS utilizes signature and behavior-based rules to detect attack reconnaissance, communication failure, and data integrity attacks. Further, the proposed IMPS applies state transition-based mitigation and prevention strategies to quickly restore the normal grid operation after cyberattacks. As a proof of concept, we validate the proposed generic architecture of ARS by performing experimental case study for wide-area protection scheme (WAPS), one of the critical WAPAC applications, and evaluate the proposed NIDS and IMPS components of ARS in a cyber-physical testbed environment. Our experimental results reveal a promising performance in detecting and mitigating different classes of cyberattacks while supporting an alert visualization dashboard to provide an accurate situational awareness in real-time.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Gas Hydrate Film Growth in Microfluidic Channels for Carbon Dioxide Capture and Sequestration Applications

Gas or clathrate hydrates are a solid, crystalline compound composed of water and guest molecules that typically form at high pressure and low temperature conditions. Carbon dioxide (CO2) hydrates may be involved in several carbon dioxide capture and sequestration (CCS) applications, including CO2 pipeline transportation and CO2 offshore sequestration. Within these applications, the formation mechanism and kinetics must be well understood to manage the CCS processes, either by preventing or promoting hydrate formation. In this work, a high-pressure glass microfluidic reactor is used in tandem with visual microscopy and in-situ Raman spectroscopy to study both the morphological and kinetic behavior of gas hydrate crystals. Subcooling, pressure, and CO2 flow rate are investigated for their impact on the thickening behavior of pure CO2 hydrates, with flow rate being the only parameter to have a significant effect. Visual and Raman spectroscopy evidence show that both a dense hydrate layer and a porous hydrate layer form, and the latter may provide a path for mass transfer to continue hydrate crystallization. A first principles mass transfer model is developed to describe CO2 hydrate crystal thickening at the interface between gas and water. The impacts of gas impurities and channel wettability are also studied. This method is further applied to investigate the conversion of methane hydrate to CO2 hydrate for combined energy recovery and methane hydrate formation. The authors acknowledge the US Department of Energy Basic Energy Science award # DE-SC0022162.

Wadsworth, Lindsey [Colorado School of Mines, Gold↗

DOE OSTI2021

Tutorial on Chemical Pressure Analysis: How Atomic Packing Drives Laves/Zintl Intergrowth in K3Au5Tl

The tight atomic packing generally exhibited by alloys and intermetallics can create the impression of their being composed of hard spheres arranged to maximize their density. As such, the atomic size factor has historically been central to explanations of the structural chemistry of these systems. However, the role atomic size plays structurally has traditionally been inferred from empirical considerations. The recently developed DFT-Chemical Pressure (CP) analysis has opened a path to investigating these effects with theory. In this article, we provide a step-by-step tutorial on the DFT-CP method for non-specialists, along with advances in the approach that broaden its applicability. A new version of the CP software package is introduced, which features an interactive system that guides the user in preparing the necessary electronic structure data and generating the CP scheme, with the results being readily visualized with a web browser (and easily incorporated into websites). For demonstration purposes, we investigate the origins of the crystal structure of K3Au5Tl, which represents an intergrowth of Laves and Zintl phase domains. Here, CP analysis reveals that the intergrowth is supported by complementary CP features of NaTl-type KTl and MgCu2-type KAu2 phases. In this way, K3Au5Tl exemplifies how CP effects can drive the merging for geometrical motifs derived from different families of intermetallics through a mechanism referred to as epitaxial stabilization.

36 MATERIALS SCIENCE↗

NASA NTRS1982

Computational and experimental studies of light twin aerodynamic interference

The results of an analytical and experimental study of aerodynamic interference effects for a light twin aircraft are presented. Both the influence of a body (either fuselage or nacelle) on a wing and the influence of a wing on a body are studied. The wing studied uses a new natural laminar flow airfoil with variable camber movable trailing edge. A three-dimensional panel method program utilizing surface source and surface doublet singularities was used to design wing-nacelle and wing-fuselage fairings. Experiments were conducted using a 1/6 scale reflection plane model. Forces, pressures, and surface flow visualization results are presented. Results indicate that potential flow analysis is useful to guide the design of intersection fairings, but experimental tuning is still required. While the study specifically addressed a light twin aircraft, the methods are applicable to a wide variety of aircraft.

Thomson, W. G.↗

NASA NTRS1987

Molecular and atomic clouds associated with infrared cirrus in Ursa Major

Observations of CO and H I revealed that in Ursa Major the high-latitude far-infrared 'cirrus' emission discovered by the Infrared Astronomical Satellite comes from molecular and atomic clouds. These clouds differ sufficiently from the large clouds in the Galactic plane so that the ratio of H2 column density to velocity-integrated CO radiation temperature, N(H2)/W(CO), derived from Galactic plane surveys, may not apply to them. On the assumption of a constant gas-to-dust ratio, it is argued that the cirrus emission in Ursa Major is a good mass tracer, since both the atomic and the molecular gas are probably optically thin at visual wavelengths, and the grains are heated not by local sources but by the background field of Galactic starlight. The N(H2)/W(CO) ratio thus derived for those diffuse clouds, is significantly lower than the ratio applicable to Galactic plane surveys.

De Vries, Hendrik Willem↗

NASA NTRS1989

On the efficacy of cinema, or what the visual system did not evolve to do

Spatial displays, and a constraint that they do not place on the use of spatial instruments are discussed. Much of the work done in visual perception by psychologists and by computer scientists has concerned displays that show the motion of rigid objects. Typically, if one assumes that objects are rigid, one can then proceed to understand how the constant shape of the object can be perceived (or computed) as it moves through space. The author maintains that photographs and cinema are visual displays that are also powerful forms of art. Their efficacy, in part, stems from the fact that, although viewpoint is constrained when composing them, it is not nearly so constrained when viewing them. It is obvious, according to the author, that human visual systems did not evolve to watch movies or look at photographs. Thus, what photographs and movies present must be allowed in the rule-governed system under which vision evolved. Machine-vision algorithms, to be applicable to human vision, should show the same types of tolerance.

Cutting, James E.↗

NASA NTRS1991

A PARC system for terminal docking

A Panoramic viewing system for Automated Rendezvous and Capture (PARC) has been proposed as a visual information feedback system for terminal docking/berthing. The system relies on a unique Panoramic Annular Lens (PAL) which captures an image of its surroundings in real time. This paper describes the evolution of the PAL along with technical details of its imaging capabilities. Several examples are given of radial metrology, where PAL imaging systems are used to perform visual inspections and measurements. Digital image acquisition and processing techniques, used to interpret various features appearing in the images and to transform images for improved human viewing, are also included. These discussions are followed by a potential application for PARC involving berthing of active and passive mechanical assemblies associated with Space Station Freedom.

Gilbert, John A.↗

NASA NTRS1937

Motion of the two-control airplane in rectilinear flight after initial disturbances with introduction of controls following an exponential law

An airplane in steady rectilinear flight was assumed to experience an initial disturbance in rolling or yawing velocity. The equations of motion were solved to see if it was possible to hasten recovery of a stable airplane or to secure recovery of an unstable airplane by the application of a single lateral control following an exponential law. The sample computations indicate that, for initial disturbances complex in character, it would be difficult to secure correlation with any type of exponential control. The possibility is visualized that the two-control operation may seriously impair the ability to hasten recovery or counteract instability.

Klemin, Alexander↗

NASA NTRS1993

Tensoral for post-processing users and simulation authors

The CTR post-processing effort aims to make turbulence simulations and data more readily and usefully available to the research and industrial communities. The Tensoral language, which provides the foundation for this effort, is introduced here in the form of a user's guide. The Tensoral user's guide is presented in two main sections. Section one acts as a general introduction and guides database users who wish to post-process simulation databases. Section two gives a brief description of how database authors and other advanced users can make simulation codes and/or the databases they generate available to the user community via Tensoral database back ends. The two-part structure of this document conforms to the two-level design structure of the Tensoral language. Tensoral has been designed to be a general computer language for performing tensor calculus and statistics on numerical data. Tensoral's generality allows it to be used for stand-alone native coding of high-level post-processing tasks (as described in section one of this guide). At the same time, Tensoral's specialization to a minute task (namely, to numerical tensor calculus and statistics) allows it to be easily embedded into applications written partly in Tensoral and partly in other computer languages (here, C and Vectoral). Embedded Tensoral, aimed at advanced users for more general coding (e.g. of efficient simulations, for interfacing with pre-existing software, for visualization, etc.), is described in section two of this guide.

Dresselhaus, Eliot↗

NASA NTRS1993

Quality metrics for sensor images

Methods are needed for evaluating the quality of augmented visual displays (AVID). Computational quality metrics will help summarize, interpolate, and extrapolate the results of human performance tests with displays. The FLM Vision group at NASA Ames has been developing computational models of visual processing and using them to develop computational metrics for similar problems. For example, display modeling systems use metrics for comparing proposed displays, halftoning optimizing methods use metrics to evaluate the difference between the halftone and the original, and image compression methods minimize the predicted visibility of compression artifacts. The visual discrimination models take as input two arbitrary images A and B and compute an estimate of the probability that a human observer will report that A is different from B. If A is an image that one desires to display and B is the actual displayed image, such an estimate can be regarded as an image quality metric reflecting how well B approximates A. There are additional complexities associated with the problem of evaluating the quality of radar and IR enhanced displays for AVID tasks. One important problem is the question of whether intruding obstacles are detectable in such displays. Although the discrimination model can handle detection situations by making B the original image A plus the intrusion, this detection model makes the inappropriate assumption that the observer knows where the intrusion will be. Effects of signal uncertainty need to be added to our models. A pilot needs to make decisions rapidly. The models need to predict not just the probability of a correct decision, but the probability of a correct decision by the time the decision needs to be made. That is, the models need to predict latency as well as accuracy. Luce and Green have generated models for auditory detection latencies. Similar models are needed for visual detection. Most image quality models are designed for static imagery. Watson has been developing a general spatial-temporal vision model to optimize video compression techniques. These models need to be adapted and calibrated for AVID applications.

Ahumada, AL↗

NASA NTRS1991

A physical control interface with proprioceptive feedback and multiple degrees of freedom

The use of the drug thalidomide by pregnant mothers in Britain resulted in a variety of deformities including the birth of children having no arms. Such children were provided with powered artificial arms with up to five degrees of freedom simultaneously controlled in real time by shoulder movement. The physiological sense of proprioception was extended from the user into the device, reducing the need for visual feedback and conscious control. With the banning of thalidomide, this technique fell into disuse but it is now being re-examined as a control mechanism for other artificial limbs and it may have other medical applications to allow patients to control formerly paralyzed limbs moved by electrical stimulation. It may also have commercial applications in robotic manipulation or physical interaction with virtual environments. To allow it to be investigated further, the original pneumatic control system has recently been converted to an electrical analogue to allow interfacing to electronic and computer-assisted systems. A harness incorporates force-sensitive resistors and linear potentiomenters for sensing position and force at the interface with the skin, and miniature electric motors and lead screws for feeding back to the user the position of the robotic arm and the forces applied to it. In the present system, control is applied to four degrees of freedom using elevation/depression and protraction/reaction of each shoulder so that each collar bone emulates a joystick. However, both electrical and mechanical components have been built in modular form to allow rapid replication and testing of a variety of force and position control strategies.

Creasey, G. H.↗

NASA NTRS2000

Visualizing Progress

Reality Capture Technologies, Inc. is a spinoff company from Ames Research Center. Offering e-business solutions for optimizing management, design and production processes, RCT uses visual collaboration environments (VCEs) such as those used to prepare the Mars Pathfinder mission.The product, 4-D Reality Framework, allows multiple users from different locations to manage and share data. The insurance industry is one targeted commercial application for this technology.

Source record↗

NASA NTRSDate not supplied

Evaluation of a Traditional Regression Model Term Selection Process for Balance Calibration Data Sets

Key elements of a traditional regression model term selection process for the analysis of wind tunnel strain-gage balance calibration data are discussed. The traditional process is sometimes applied when regression models of the gage outputs are needed and an analyst does not have access to a term selection algorithm. In principle, the traditional process identifies supported regression model terms of a gage output by combining an analyst's subject- matter knowledge with a visual examination of selected plots of the calibration loads. Twelve empirical rules are listed that may be used to select regression model terms. Data from the manual calibration of a force balance is used to illustrate the application of the traditional term selection process. The data example shows that the traditional process can become very complex. Its successful application highly depends on an analyst's experience and skills. Therefore, it is suggested to replace the traditional term selection process with an automated term selection algorithm. Then, objective metrics are systematically applied during the term selection that make the identification of the regression model more repeatable and less dependent on an analyst's personal skills.

strain-gage balance↗

NASA NTRSDate not supplied

Developing a Vision for Maturing the Heliophysics Infrastructure towards Open Science: The DIARieS Analysis Ecosystem

In the dawn of open science and the upcoming requirements, we speak about the existing state of Heliophysics infrastructure and detail the evolution required to address capability or interconnection shortcomings. Such a daunting barrier calls for an analysis ecosystem with multi-faceted capability. We propose such an ecosystem, called DIARieS, to be built upon five conceptual pillars: Discovery, Implementation, Analysis, Reproducibility, and Sharing of results. The combination of these concepts in a single platform will enable users to more intuitively combine recent advances in technology to create ‘DIARieS’ of their workflows, which can be easily made open to others in the community. The DIARieS ecosystem will also increase our efficiency by streamlining our various workflow processes, including automatic incorporation of the impending requirements of open science. The various components of the ecosystem will simplify software installation and data implementation, including automatically generated citation lists based on the components included. Automatic containerization and version control of the ecosystem will make the custom workflows easily reproducible. Employing widget technology will ease the difficulty of producing publication and commercial quality visualizations and applying common analyses techniques. Incorporating multiple technologies will streamline the various sharing methods common in our work environments today. Overall, the totality of capabilities to be offered by this analysis ecosystem will drastically simplify the application of open science principles to our work in addition to improving our efficiency and ease of collaboration. This talk summarizes a vision of the proposed ecosystem, which is described in more detail in Ringuette et al. (2022: https://doi.org/10.1016/j.asr.2022.05.012).

infrastructure↗

NASA NTRSDate not supplied

Developing a Vision for Maturing the Heliophysics Infrastructure towards Open Science

Infrastructure↗

DOE OSTI2021

NanoSIP: NanoSIMS Applications for Microbial Biology

High-resolution imaging with secondary ion mass spectrometry (nanoSIMS) has become a standard method in systems biology and environmental biogeochemistry and is broadly used to decipher ecophysiological traits of environmental microorganisms, metabolic processes in plant and animal tissues, and cross-kingdom symbioses. When combined with stable isotope-labeling—an approach we refer to as nanoSIP—nanoSIMS imaging offers a distinctive means to quantify net assimilation rates and stoichiometry of individual cell-sized particles in both low- and high-complexity environments. While the majority of nanoSIP studies in environmental and microbial biology have focused on nitrogen and carbon metabolism (using 15 N and 13 C tracers), multiple advances have pushed the capabilities of this approach in the past decade. The development of a high-brightness oxygen ion source has enabled high-resolution metal analyses that are easier to perform, allowing quantification of metal distribution in cells and environmental particles. New preparation methods, tools for automated data extraction from large data sets, and analytical approaches that push the limits of sensitivity and spatial resolution have allowed for more robust characterization of populations ranging from marine archaea to fungi and viruses. Further, NanoSIMS studies continue to be enhanced by correlation with orthogonal imaging and ‘omics approaches; when linked to molecular visualization methods, such as in situ hybridization and antibody labeling, these techniques enable in situ function to be linked to microbial identity and gene expression. Here we present an updated description of the primary materials, methods, and calculations used for nanoSIP, with an emphasis on recent advances in nanoSIMS applications, key methodological steps, and potential pitfalls.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2023

NIRDye 812: A molecular platform tailored for multimodal bioimaging applications of targeted fluorescence- and photoacoustic-guided surgery

The primary treatment for malignant tumors remains to be surgical removal of the diseased tissue. The presence or absence of residual diseased tissue at the tumor margin is the strongest predictor of postoperative prognosis and recurrence. Accordingly, reliance on the ability of surgeons to visually distinguish diseased tissue from healthy tissue unambiguously in real time is crucial. Near infrared-I (NIRsingle bondI) fluorescence-emitting targeting biomolecular constructs such as anticancer antibody-fluorophore conjugates, namely cetuximab-IRDye® 800CW (CTB-IRDye® 800CW), are FDA-approved for clinical trial usage in the fluorescence-guided resection of diseased tissue due to affording improved direct visualization of tumor tissue when compared to the use of either the unaided eye under standard white light illumination (WLI) surgical techniques or non-targeting fluorophores. Unfortunately, though helpful, CTB-IRDye® 800CW affords limited (i) identification of diseased tissue and (ii) tumor margin delineation, because the immunoconjugate generates suboptimal tumor-to-background ratios (TBRs) as a result of its spectral/photophysical profiles poorly aligning with the fixed optical windows of pre-/clinical setups. As such, CTB-IRDye® 800CW is more prone to affording incomplete resection compared to if TBRs were higher due to otherwise. Here, to aid in accurately identifying deep-seated diseased tissue, photoacoustic (PA) tomography has been implemented alongside CTB-IRDye® 800CW to achieve PA signals that could result in higher TBRs. However, in clinical trial practice, using IRDye® 800CW for PA imaging also yields subpar TBRs due to it affording low PA signals. To overcome such limitations, we developed NIRDye 812, a structurally-modified topological equivalent of IRDye® 800CW, to confer it the capability to yield both higher TBRs and superior PA signal than that of the equivalent CTB-conjugate and fluorophore IRDye® 800CW itself, respectively. To do so, we substituted the oxygen atom at its meso-position with a sulfur atom. CTB-NIRDye 812 demonstrated a red-shifted absorption wavelength at 796 nm and a peak NIR-I fluorescence emission wavelength at 820 nm, which better dovetails with the fixed windows of preinstalled fixed emission filters within commercial pre-/clinical NIR-I fluorescence imaging instruments. Overall, CTB-NIRDye 812 provided a ~ 2-fold increase in TBRs compared to those of CTB-IRDye® 800CW in vivo. Also, NIRDye 812 displayed an ~60% higher PA signal than that of IRDye® 800CW. Collectively, we achieved our goal of improving upon the spectral/photophysical and PA properties of IRDye® 800CW via introducing a subtle modification to its electronic core such that its CTB immunoconjugate could potentially allow for fast track or breakthrough designation by the FDA due to its near-identical structure displaying considerably improved efficacy.

59 BASIC BIOLOGICAL SCIENCES↗