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At least 757 records · Page 42

The SENSEI Generic In Situ Interface: Tool and Processing Portability at Scale [Book Chapter]

One key challenge when doing in situ processing is the investment required to add code to numerical simulations needed to take advantage of in situ processing. Such instrumentation code is often specialized, and tailored to a specific in situ method or infrastructure. Then, if a simulation wants to use other in situ tools, each of which has its own bespoke API [4], then the simulation code team will quickly become overwhelmed with having a different set of instrumentation APIs, one per in situ tool or method. In an ideal situation, such instrumentation need happen only once, and then the instrumentation API provides access to a large diversity of tools. In this way, a data producer’s instrumentation need not be modified if the user desires to take advantage of a different set of in situ tools. The SENSEI generic in situ interface addresses this challenge, which means that SENSEI-instrumented codes enjoy the benefit of being able to use a diversity of tools at scale, tools that include Libsim, Catalyst, Ascent, as well as user-defined methods written in C++ or Python. SENSEI has been shown to scale to greater than 1M-way concurrency on HPC platforms, and provides support for a rich and diverse collection of common scientific data models. Furthermore, this chapter presents the key design challenges that enable tool and processing portability at scale, some performance analysis, and example science applications of the methods.

Bethel, E. Wes↗

MZA: A Data Conversion Tool to Facilitate Software Development and Artificial Intelligence Research in Multidimensional Mass Spectrometry

Modern mass spectrometry-based workflows employing hybrid instrumentation and orthogonal separations collect multidimensional data, potentially allowing deeper understanding in omics studies through adoption of artificial intelligence methods. However, the large volume of these rich data challenges existing data storage and access technologies, therefore precluding informatics advancements. Here we present MZA™ (pronounced m-za), the mass-to-charge (m/z) generic data storage and access tool designed to facilitate software development and artificial intelligence research in multidimensional mass spectrometry measurements. Composed by a data conversion tool and a simple file structure based on the HDF5 format, MZA provides easy, cross-platform and efficient programmatic access to raw MS-data, enabling fast development of new tools in data science programming languages such as Python and R. The software executable and example Python and R scripts are freely available at https://github.com/PNNL-m-q/mza.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Direct Correlation of Charge Carrier Transport to Local Crystal Quality in Lead Halide Perovskites

Although solution processing methods provide an attractive route toward development of low-cost functional materials, these accessible fabrication approaches can engender high concentrations of microscopic structural defects that are detrimental to performance. In lead halide perovskites, structural disorder derived from solution processing has been implicated as an important determiner of photophysical properties. However, a direct correlation between the functional properties of these materials and the local crystal structure in which non-equilibrium states evolve has remained elusive, in part because structural heterogeneities occur on length scales that defy conventional characterization techniques. To address this knowledge gap, in this work we have combined ultrafast pump–probe microscopy and electron backscattering diffraction to directly correlate charge carrier transport with the local diffraction pattern contrast, an indicator of crystal quality. Spatial correlation of these measurements strongly suggests that even on individual single crystal CsPbBr3 domains, microscopic variability in the crystal quality profoundly impacts the efficiency of charge carrier transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Benchmarking Guanidinium Organosulfonate Hydrogen-Bonded Frameworks for Structure Determination of Encapsulated Guests

Single crystal X-ray diffraction (SCXRD) is arguably the most definitive method for molecular structure determination, but it is often challenged by compounds that are liquids or oils at room temperature or do not form crystals adequate for analysis. Our laboratory previously reported a simple, cost-effective, single-step crystallization method based on guanidinium organosulfonate (GS) hydrogen bonded frameworks for structure determination of a wide range of encapsulated guest molecules, including assignment of the absolute configuration of chiral centers. Herein, we expand on those results and report a head-to-head comparison of the GS method with adamantoid “molecular chaperones”, which have been reported to be useful hosts for structure determination. Inclusion compounds limited to only two GS hosts are characterized by low R1 values and Flack parameters, infrequent disorder of the host and guest, and manageable disorder when it does exist. The structures of some target molecules that were not included or resolved using the adamantoid chaperones were successfully included and resolved by the GS hosts, and vice versa. Of the 32 guests attempted by the GS method, 31 inclusion compounds afforded successful guest structure solutions, a 97% success rate. The GS hosts and adamantoid chaperones are complementary with respect to guest inclusion, arguing that both should be employed in the arsenal of methods for structure determination. Furthermore, the low cost of organosulfonate host components promises an accessible route to molecular structure determination for a wide range of users.

36 MATERIALS SCIENCE↗

Dissolved Inorganic Carbon and Dissolved Organic Carbon Data for the East River Watershed, Colorado (2015-2025)

This data package contains mean values for dissolved organic carbon (DOC) and dissolved inorganic carbon (DIC) for water samples taken from the East River Watershed in Colorado. The East River is part of the Watershed Function Scientific Focus Area (WFSFA) located in the Upper Colorado River Basin, United States. DOC and DIC concentrations in water samples were determined using a TOC-VCPH analyzer (Shimadzu Corporation, Japan). DOC was analyzed as non-purgeable organic carbon (NPOC) by purging HCl-acidified samples with carbon-free air to remove DIC prior to measurement. After the acidified sample has been sparged, it is injected into a combustion tube filled with oxidation catalyst heated to 680 oC. The DOC in samples is combusted to CO2 and measured by a non-dispersive infrared (NDIR) detector. The peak area of the analog signal produced by the NDIR detector is proportional to the DOC concentration of the sample. DIC was determined by acidifying the samples with HCl first, and then purging with carbon-free air to release CO2 for analysis by NDIR detector. Total dissolved nitrogen (TDN) was analyzed using a Shimadzu Total Nitrogen Module (TNM-L) combined with the TOC-L analyzer (Shimadzu Corporation, Japan). TNM-L is a non-specific measurement of total nitrogen (TN). All nitrogen species in samples are combusted to nitrogen monoxide and nitrogen dioxide, then reacted with ozone to form an excited state of nitrogen dioxide. Upon returning to ground state, light energy is emitted. Then, TDN is measured using a chemiluminescence detector. All data reported are the mean values upon minimum of three replicate measurements, with a relative standard deviation < 3%. All samples were analyzed under a rigorous quality assurance and quality control (QA/QC) process. This data package contains (1) a zip file (dic_npoc_data_2014-2025.zip) containing a total of 337 files: 336 data files of DIC and NPOC data from across the Lawrence Berkeley National Laboratory (LBNL) Watershed Function Scientific Focus Area (SFA) which is reported in .csv files per location and a locations.csv (1 file) with latitude and longitude for each location; (2) a file-level metadata (v6_20250901_flmd.csv) file that lists each file contained in the dataset with associated metadata; (3) a data dictionary (v6_20250901_dd.csv) file that contains terms/column_headers used throughout the files along with a definition, units, and data type; and (4) PDF and docx files for the determiniation of Method Detection Limits (MDLs) for DIC and NPOC data, which has been updated in 2026-08. Missing values within the anion data files are noted as either "-9999" or "0.0" for not detectable (N.D.) data. There are a total of 113 locations containing DIC/NPOC data. Update on 2020-10-07: Updated the data files to remove times from the timestamps, so that only dates remain. The data values have not changed. Update on 2021-04-11: Added Determination of Method Detection Limits (MDLs) for DIC, NPOC and TDN Analyses document, which can be accessed as a PDF or with Microsoft Word.Update on 6/10/2022: versioned updates to this dataset was made along with these changes: (1) updated dissolved inorganic carbon and dissolved organic carbon data for all locations up to 2021-12-31, (2) removal of units from column headers in datafiles, (3) added row underneath headers to contain units of variables, (4) restructure of units to comply with CSV reporting format requirements, (5) added -9999 for empty numerical cells, and (6) the addition of the file-level metadata (flmd.csv) and data dictionary (dd.csv) were added to comply with the File-Level Metadata Reporting Format. Update on 2022-09-09: Updates were made to reporting format specific files (file-level metadata and data dictionary) to correct swapped file names, add additional details on metadata descriptions on both files, add a header_row column to enable parsing, and add version number and date to file names (v2_20220909_flmd.csv and v2_20220909_dd.csv). Update on 2023-08-08: Updates were made to both the data files and reporting format specific files. New available anion data was added, up until 2023-01-05. The file level metadata and data dictionary files were updated to reflect the additional data added. Update on 2024-03-11: Updates were made to both the data files and reporting format specific files. New available anion data was added, up until 2023-11-21. Further, revisions to the data files were made to remove incorrect data points (from 1970 and 2001). The reporting format specific files were updated to reflect the additional data added. Revised versions of the PDF and docx files for determination of MDLs for DIC and NPOC were added to replace previous versions. Update on 2025-05-15: Updates were made to both the data files and reporting format specific files. New available DIC and NPOC data was added, up until the end of WY2024 (September 30, 2024). International Generic Sample Numbers (IGSNs), when registered, were added to the data files. The reporting format specific files were updated to reflect the additional data added. Update on 2026-09-01: Updates were made to both the data files and reporting format specific files. New available DIC and NPOC data was added, up until the end of WY2025 (September 30, 2025). Updated versions, as of 2026-08-10, of the PDF and docx files for determination of MDLs for DIC and NPOC data were added to this dataset.

54 ENVIRONMENTAL SCIENCES↗

Nanostructures for Electrical Energy Storage (NEES) (2020 Final Technical Report)

Nanostructures for Electrical Energy Storage (NEES, www.efrc.umd.edu) was an Energy Frontier Research Center supported by the DOE Office of Science, Basic Energy Sciences, from 8/1/2009 to 7/31/2020. Led by the University of Maryland, NEES enjoyed extensive collaborations with its funded partners, including two DOE Laboratories and six universities. The NEES vision has been to reveal a set of scientific insights and design principles that can underpin a next-generation electrical energy storage approach, building on advances in nanoscale science and technology to achieve simultaneous high power and high energy over extended charge/discharge cycling. The vision is motivated by the recognition that scaling into the nano regime opens the door to new physical phenomena and that the tools enlisted in nanoscale research provide major new opportunities for the synthesis not only of materials at molecular scale but for structures at nano scale and above. NEES has translated this vision into its research program based on two observations. First, while the behavior of ions and electrons in electrolytes and in electrode materials is crucial to electrical energy storage (or more appropriately electrochemical energy storage), it is the transport of ion and electron charge between different structural components of a storage device that ultimately determine its performance. With it well recognized that the choice of electrode materials typically constrain ion transport kinetics as well as maximum ion concentration, the search for better electrode materials has been a primary driver of battery research. At the same time the synthesis of electrodes is typically based on aggregation of particles with varying size, shape, and orientation in the electrode. Together with the presence of additional materials to impart electrical conductivity and cohesion to the composite electrode, change in electrode materials is necessarily accompanied by structural changes at the nano/micro scale that are difficult to categorize and manage. From the beginning, NEES’ vision has been to create and study simpler, highly controlled spatial arrangements of known materials as battery components (electrodes, current collectors, and electrolyte) and to understand how design and structure above the molecular scale determines the energy storage performance available from known materials. Second, advances in nanoscience dramatically expanded the portfolio of synthesis methods, structural motifs, and new phenomena available for research. Some of these gave rapid access to new building blocks at the deep nanoscale (e.g., carbon nanotubes grown by self-assembly, nanoscale arrays formed by electrochemical self-alignment, monolayer films controlled by self-limiting reaction). Such advances served as the enabler for the NEES vision to be pursued experimentally through study of 3D structures created and controlled at the nano, micro, and meso scales. Here, we use meso as in the BES MESO Report, implying not only intermediate or varying length scales, but very much the way behavior is influenced by other factors including aggregation of nanocomponents at different densities and spatial configurations, statistical variations in the aggregates, hierarchical architectures in which they can be assembled, or local 3D configurations that result from the architectures. Over its life cycle, NEES has pursued two overarching goals: (1) to understand the scientific fundamentals of electrochemical storage from the nanoscale to the mesoscale; and (2) to create and learn from innovative, controlled, heterogeneous nanostructures, where such nanostructures can enable the first goal and serve as models for future paradigms in energy storage. Specific goals have included: Synthesize heterogeneous nanostructures comprised of multiple materials arranged in controlled fashion and characterize their behavior; Demonstrate and elucidate design principles for achieving simultaneous high power and high energy; Develop materials processes which enable precision control of thin layers and 3D structures; Investigate the impact of artificial interphases on electrode stability during ion insertion/deinsertion; Create dense arrays of nanostructures to understand how the architecture of these assemblies, along with nanostructure design, influences energy storage behavior at the mesoscale; Identify and understand the consequences of nanoconfinement and local inhomogeneities in 3D mesoscale arrays; Develop and apply computational models to stimulate, guide and interpret experiments.

25 ENERGY STORAGE↗

Harnessing the Quantum Zeno Effect in superconducting qubits for particle detection

Superconducting qubits, originally developed for quantum computing, are emerging as a potentially powerful tool for detecting low-energy particle interactions, such as dark matter and neutrinos. These devices can register energy deposits as small as a few meV, dramatically lowering the detection threshold compared to conventional sensors. However, their deployment in rare-event searches is hampered by a critical and unresolved background: Two-Level Systems (TLSes). TLSes are material defects that can scramble qubit frequencies and coherence times in a way that resembles particle energy deposits. Such false signals can critically limit the sensitivity and extend experimental runtimes for qubit-based sensors by years. This talk introduces a novel method to eliminate TLSes as a background source in superconducting qubit-based detectors. By harnessing the Quantum Zeno Effect (QZE), a well-established quantum phenomenon where frequent observation inhibits system evolution, I will discuss the possibility of “freezing” these TLS defects in place. This effectively suppresses their interference, stabilizes qubit behavior, and opens the door to using TLSes themselves as auxiliary sensors. I have already identified target TLSes and observed early signs of QZE-like dynamics in Fermilab-fabricated devices. The method builds on my existing collaborations at Fermilab’s Quantum Information Testbed (QUIET), with access to low muon flux cryogenic facilities 100 meters underground, control electronics, and expert mentors across multiple institutions. By removing a key bottleneck to superconducting sensor deployment, this research targets advancing the development of a general-purpose technique to enhance sensitivity, reduce false positives, and accelerate discovery in searches for dark matter, neutrinos, and other rare phenomena.

Seidel, Olivia [Texas U., Arlington]↗

A review of developments in the theory of elasto-plastic flow

The theory of elasto-plastic flow is developed so that it may accommodate features such as work-hardening, anisotropy, plastic compressibility, non-continuous loading including local or global unloading, and others. A complete theory is given in quasi-linear form; as a result, many useful attributes are accessible. Several integral theorems may be written, finite deformations may be incorporated, and efficient methods for solving problems may be developed; these and other aspects are described in some detail. The theory is reduced to special forms for 2-space, and extensive experience in solving such problems is cited.

Swedlow, J. L.↗

Estimation of dipole-quadrupole dispersion energies.

The calculation of the dipole-quadrupole dispersion coefficient is discussed through a perturbation and a variation method. Accurate combination rules are obtained from both methods, one new and one already known. Further approximations permit computations in terms of accessible parameters. Values are calculated for the interactions of atomic pairs formed from hydrogen, alkali, and rare-gas atoms. A new relation giving the dipole-quadrupole coefficient in terms of the dipole-dipole coefficient and the dipole and quadrupole polarizabilities seems accurate, but needs further testing.

Alvarez-Rizzatti, M.↗

Data processing/display design for the space shuttle/spacelab Electromagnetic Environment Experiment (EEE)

Methods for data analysis, data compression including universal coding, storage and retrieval on random access storage devices, and display were developed and implemented on the GSFC Interdata computer. The original 64 bit per frequency band representation was reduced to 10 bits through source coding/universal coding, a compression ratio of 6.4, prior to storage. Rapid encoding/decoding was achieved by the algorithms used so that rapid random access is retained.

Davisson, L. D.↗

Saltation threshold detection in a wind tunnel by the measurement of the net electrostatic charge

The Mars surface wind tunnel (MARSWIT) is an open circuit wind tunnel used for aeolian studies and is located inside a large vacuum chamber allowing testing at Martian surface atmospheric pressure. Since direct access is not available to the tunnel during operation at low pressure, a remote method of saltation detection is needed. The bed is observed by means of closed circuit video, but it is often difficult to determine the initiation of threshold. The measurement by means of an electrometer of the net electric charge produced by the saltating particles has provided a reliable means of saltation threshold detection. Saltating particles become charged several ways, both in wind tunnels and in a natural environment. The most significant of these methods are tribo-charging and contact charging, which always occur. Fracture charging may also occur under the high velocities associated with particle transport on Mars or under simulated Martian conditions. Detection in MARSWIT is achieved by allowing the saltating particles to impinge on a planar conducting surface normal to the flow that is connected to ground through a Keithly electrometer. The signal from the electrometer is connected to a strip chart recorder along with the analog signal from the pitot tube transducer that is used to determine the wind velocity in the tunnel. Thus, a record of wind velocity and the initiation of particle saltation is conveniently displayed together. While both positive and negative charges are produced during saltation, this method measures only the net charge; thus the charge may be either positive or negative depending upon the particles being tested, the size and size distribution of the test material, and the wind velocity. This has proven to be a very trustworthy and sensitive method of saltation threshold detection, being especially useful with the smaller sized particles which are the most difficult to observe visually.

Leach, Rodman N.↗

Communications and tracking technology discipline

Viewgraphs on communications and tracking technology discipline for Space Station Freedom are presented. The objective is to develop devices, components, and analytical methods to enhance and enable technology to meet space station evolutionary requirements for multiple access (proximity) communications, space-to-ground communications, and tracking as it pertains to rendezvous and docking as well as potential orbital debris warning systems. Topics covered include: optical communications and tracking; monolithic microwave integrated circuit systems; traveling wave tube technology; advanced modulation and coding; and advanced automation.

Romanofsky, Robert↗

Fluorescence Studies of Lysozyme Nucleation

Fluorescence is one of the most powerful tools available for the study of macromolecules. For example, fluorescence can be used to study self association through methods such as anisotropy (the rotational rate of the molecule in solution), quenching (the accessibility of a bound probe to the bulk solution), and resonance energy transfer (measurement of the distance between two species). Fluorescence can also be used to study the local environment of the probe molecules, and the changes in that environment which accompany crystal nucleation and growth. However fluorescent techniques have been very much underutilized in macromolecular growth studies. One major advantage is that the fluorescent species generally must be at low concentration, typically ca 10-5 to 10-6 M. Thus one can study a very wide range of solution conditions, ranging from very high to very low protein concentration, he latter of which are not readily accessible to scattering techniques. We have prepared a number of fluorescent derivatives of chicken egg white lysozyme (CEWL). Fluorescent probes have been attached to two different sites, ASP 101 and the N-terrninal amine, with a sought for use in different lines of study. Preliminary resonance energy transfer studies have been -carried out using pyrene acetic acid (Ex 340 mn, Em 376 nm) lysozyme as a donor and cascade blue (Ex 377 run, Em 423 nm) labeled lysozyme as an acceptor. The emission of both the pyrene and cascade blue probes was followed as a function of the salt protein concentrations. The data show an increase in cascade blue and a concomitant decrease in the pyrene fluorescence as either the salt or protein concentrations are increased, suggesting that the two species are approaching each other close enough for resonance energy transfer to occur. This data can be analyzed to measure the distance between the probe molecules and, knowing their locations on the protein molecule their distances from and orientations with respect to each other. The results of these and other studies will be discussed.

Pusey, Marc L.↗

The Practitioner's Dilemma: How to Assess the Credibility of Downscaled Climate Projections

Suppose you are a city planner, regional water manager, or wildlife conservation specialist who is asked to include the potential impacts of climate variability and change in your risk management and planning efforts. What climate information would you use? The choice is often regional or local climate projections downscaled from global climate models (GCMs; also known as general circulation models) to include detail at spatial and temporal scales that align with those of the decision problem. A few years ago this information was hard to come by. Now there is Web-based access to a proliferation of high-resolution climate projections derived with differing downscaling methods.

downscaled projections↗

NIAC Swarm Flyby Gravimetry Phase II Report

This NASA Innovative Advanced Concept (NIAC) grant has enabled the research and development of a method for conducting small body gravimetry from a spacecraft, using relative measurements to a set of deployed test-masses. The test-masses are tracked from a host spacecraft, which dispenses them near to the small body's surface. Thanks to this close proximity, the probes' orbits can be highly perturbed, which yields useful gravimetric measurements. The most readily achievable approach for tracking the probes is to use an optical instrument on- board the spacecraft. The probes then need only be reflective to sunlight. This implementation, called optical gravimetry (OpGrav), has the fewest requirements for the host spacecraft and probes.The results of this study indicate that OpGrav is feasible and offers meaningful improvement over existing methods. Parametric studies suggest roughly an order of magnitude improvement in accuracy or asteroid accessibility (how small an asteroid one can measure) over Earth-based Doppler-only mass estimation. This exponentially expands the number of potential near-Earth objects that one could study, which has implications for planetary defense.As a sample mission, we evaluated OpGrav as an added instrument on a main- belt asteroid tour mission. In this case, simulations show that OpGrav would increase the number of asteroid mass estimates from 3 of 9 to 7 of 9. That is, OpGrav has sufficient sensitivity to offer utility in missions for which it is not explicitly designed for.We designed and fabricated a prototype hardware implementation for this concept called the Small-body In-situ Multi-probe Mass Estimation Experiment (SIMMEE). This hardware provides a basis for many inputs into the simulations and grounds the models with physical values. The primary design driver for the hardware is a long life, on the order of five years prior to operation, and a need for high pointing accuracy to enable flybys of the smallest objects.The next steps include further hardware testing and extension of the concept to rendezvous cases. We believe that this concept offers planetary scientists a new and relevant means of better understanding small-bodies.

Atchison, Justin A.↗

The Acoustic Air-Jet Generator

This paper describes the development history, operation, and working principle of an acoustic air-jet generator, which can be used to produce high intensity, high frequency acoustic waves. Flow imaging experiments of the system are shown, and applications of the system for various fluid flows are presented. While previous articles on this system have been written in English by the author, this article provides the only documented explanation and implementation of the focusing schlieren system used for flow imaging of the system. This paper has been cited in early works on focusing schlieren as one of the first implementations of such a system, but has not been widely cited in the bulk of the literature on the focusing schlieren method (aside from a more recent M.S. thesis), perhaps due to the difficulty of accessing the paper or that no translation was available. The purpose of this translation is to provide an English version of the article for researchers interested in this work of Dr. Hartmann, and in particular the description of his focusing schlieren system and its application.

Julius Hartmann↗