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DOE OSTI2026

Langevin and Fokker-Planck analyses for diffusion-mediated passing of circular and discorectangular species in two-dimensional channels

The propensity for pairs of diffusing species to pass each other within narrow channels or pores is of basic interest as a first-passage-type problem. It is also of relevance for solution-phase transport in nanoporous materials, and in particular for catalytic conversion reactions where high yield requires that product species can efficiently pass reactant species to exit the pores. Here, we analyze a two-dimensional model with nonoverlapping circular and discorectangular species confined to a rectangular channel, and where passing is mediated by Brownian dynamics in an implicit solvent. For narrower channels where passing is still possible, the discorectangle must align with the channel to pass the circular species. Behavior of the passing propensity, 𝑃, can be assessed by strongly damped Langevin simulations, or within an equivalent Fokker-Planck equation (FPE) formalism. The latter corresponds to a diffusion problem in a “higher-dimensional channel” with a constriction. We assess the variation of the passing propensity, 𝑃, for a broad range of channel width including its scaling just above the threshold where passing is sterically blocked. Analysis of 𝑃 versus the rotational diffusion coefficient 𝐷 𝑟 of the discorectangle reveals a significant decrease in 𝑃 for lower 𝐷 𝑟 for moderate channel width. This prompts a direct analysis of the regime where 𝐷 𝑟 → 0 , for which the FPE can be reduced to a three-dimensional diffusion problem, precise analysis of which is facilitated by adaptive-mesh finite element methods. The dependence of 𝑃 on the aspect ratio of the discorectangle is also assessed.

Rahman, Md Khaledur [Ames Laboratory (AMES), Ames,↗

DOE OSTI2024

Single crystal growth, chemical defects, magnetic and transport properties of antiferromagnetic topological insulators ( Ge 1 – δ – x Mn x ) 2 Bi 2 Te 5 ( x ≤ 0.47 , 0.11 ≤ δ ≤ 0.20 )

Magnetic topological insulators provide a platform for emergent phenomena arising from the interplay between magnetism and band topology. Here we report the single crystal growth, crystal structure, magnetic and transport properties, as well as the neutron scattering studies of topological insulator series (Ge 1–δ–x Mn x ) 2 ⁢Bi 2 ⁢Te 5 (x ≤ 0.47, 0.11 ≤ δ ≤ 0.20). Upon doping up to x = 0.47, the lattice parameter c decreases by 0.8%, while the lattice parameter a remains nearly unchanged. Significant Ge vacancies and Ge/Bi site mixing are revealed via elemental analysis as well as refinements of the neutron and x-ray diffraction data, resulting in holes dominating the charge transport. At x = 0.47, below 10.8 K, a bilayer A-type antiferromagnetic ordered state emerges, featuring an ordered moment of 3.0(3) μ B /Mn at 5 K, with the c axis as the easy axis. Magnetization data unveils a much stronger effective interlayer antiferromagnetic exchange interaction and a much smaller uniaxial anisotropy compared to MnBi 2 ⁢Te 4 . We attribute the former to the shorter nearest-neighbor Mn-Mn interlayer superexchange path and the latter to the smaller ligand-field splitting in (Ge 1–δ–x ⁢Mn x ) 2 ⁢Bi 2 ⁢Te 5 . Finally, our study demonstrates that this series of materials holds promise for the investigation of the layer Hall effect and quantum metric nonlinear Hall effect.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Hot Carrier Dynamics in Low-Dimensional Systems

This program aimed on a fundamental level to understand the nature of hot carrier transport and thermalization in both hybrid metal halide perovskites and type-II inorganic semiconductors; as well as, to assess the role of confinement, electron phonon interactions, and the dynamic nature of these systems under external perturbations.

14 SOLAR ENERGY↗

DOE OSTI2026

Boride-based Ceramic Super-high Temperature Thermocouples in Harsh Environments (Final Scientific/Technical Report)

An electromotive force (emf) can be generated along a temperature gradient between the cold end and hot end of a thermoelectric material, termed the Seebeck effect. Based on the Seebeck effect, metallic alloys have been extensively employed to detect temperatures for centuries, named thermocouples. However, commercially available thermocouple alloys suffer from limitations, such as oxidation, chemical degradation, and poor long-term stability under high-temperature harsh environments. This DOE-funded project aimed to develop high-temperature, chemically tolerant thermocouples suitable for operation in extreme environments relevant to semiconducting thermoelectric materials. The research focused on boride-based semiconducting thermoelectric compounds as candidates for next-generation thermocouples with enhanced oxidation resistance, chemical stability, and thermal robustness under conditions representative of charcoal-fired electricity facilities. During the funded years, boride materials were synthesized using an arc-plasma technique under ambient air and argon atmospheres, enabling scalable and cost-effective production compared with conventional boride fabrication methods. The synthesized borides were processed into nanostructured powders, followed by consolidation into dense bulk materials using a spark plasma sintering (SPS) bottom-up approach. Comprehensive characterization was performed, including microstructural analysis, electrical transport measurements, and optical and thermal property evaluation. Both p-type and n-type boride electric legs were fabricated and integrated into boride-based thermocouples. The thermal and irradiation stabilities of the boride nanomaterials and bulk thermoelectric materials were systematically evaluated to assess suitability for long-term operation in harsh environments. Additionally, 12 students were broadly hands-on trained spanning the full research workflow, including word processing and technical editing (e.g., LATEX for manuscript and poster preparation), data collection and analysis (using Python and related libraries and hardware interfaces), sample preparation (including arc-plasma synthesis and spark plasma sintering), and advanced characterization techniques (such as X-ray diffraction, UV–vis spectroscopy, electron microscopy, differential thermal analysis (DTA), and Seebeck coefficient measurements, etc). Overall, this project demonstrated the feasibility of boride-based thermoelectric materials as durable high-temperature thermocouples, providing a promising pathway toward robust temperature sensing technologies aligned with DOE energy infrastructure and extreme-environment monitoring needs.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2026

Computational Analysis of Hydraulic Efficiency of Michigan DOT Covers J and K

Drainage structures are used in urban street and highway systems to capture stormwater runoff. These structures typically consist of catch basins fitted with grates, inlets, or combination grate/inlet configurations that collect runoff and convey it through buried drainage systems. They are strategically placed within curb-and-gutter systems to enhance public safety by efficiently removing water from roadways and thereby reducing the risk of hydroplaning. The performance of drainage structures is commonly evaluated in terms of hydraulic efficiency, defined as the percentage of flow captured by the basin relative to the total flow reaching the structure. Understanding the hydraulic performance of these structures allows designers to properly space inlets, resulting in cost-effective designs that also help ensure the safety of the traveling public. MDOT uses a variety of drainage structures for runoff capture, as documented in Michigan Department of Transportation (MDOT) Drainage Manual. Many of these structures incorporate sinusoidal-type grates that are not addressed in HEC-22. Because physical modeling of these structures has been limited, further analysis is needed to verify their capture efficiency. Under current MDOT practice, the capture efficiency of these grates is estimated by assuming performance similar to that of a comparably sized reticuline grate described in HEC22. The first phase of this effort, titled Computational Analysis of Hydraulic Efficiency of Michigan DOT Cover C, focused on evaluating the hydraulic performance of MDOT’s Cover C grate. Cover C was selected as the initial test candidate because its sinusoidal pattern is representative of other MDOT grates, while it is typically used in high-volume, higher-speed applications. A similar version, Cover CX, is used on interstate highways but does not include transverse bars for bicycle safety. The current second phase of the study expands this work to evaluate MDOT’s Covers J and K. These grates were selected for additional analysis to further assess the hydraulic performance of MDOT drainage structures that are not directly represented by grate configurations in HEC-22. The results of this phase will build on the findings from the Cover C analysis and support improved understanding of the capture efficiency of MDOT’s standard drainage grates. This report is intended to serve as a companion document to the earlier study, Computational Analysis of Hydraulic Efficiency of Michigan DOT Cover C [3]. The present work applies the same overall CFD-based evaluation approach to MDOT Covers J and K and compares the resulting performance trends with those previously identified for Cover C. In particular, both studies assess on-grade interception efficiency, sag-location hydraulic capacity, and the effects of partial obstruction relative to HEC-22-based design estimates.

42 ENGINEERING↗

DOE OSTI2024

Mechanistic Insights Revealed by YbtPQ in the Occluded State

Recently, several ATP-binding cassette (ABC) importers have been found to adopt the typical fold of type IV ABC exporters. Presumably, these importers would function under the transport scheme of “alternating access” like those exporters, cycling through inward-open, occluded, and outward-open conformations. Understanding how the exporter-like importers move substrates in the opposite direction requires structural studies on all the major conformations. To shed light on this, here we report the structure of yersiniabactin importer YbtPQ from uropathogenic Escherichia coli in the occluded conformation trapped by ADP-vanadate (ADP-Vi) at a 3.1 Å resolution determined by cryo-electron microscopy. The structure shows unusual local rearrangements in multiple helices and loops in its transmembrane domains (TMDs). In addition, the dimerization of the nucleotide-binding domains (NBDs) promoted by the vanadate trapping is highlighted by the “screwdriver” action at one of the two hinge points. These structural observations are rare and thus provide valuable information to understand the structural plasticity of the exporter-like ABC importers.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Willow Biomass Crops Are a Carbon Negative or Low-Carbon Feedstock Depending on Prior Land Use and Transportation Distances to End Users

Few life cycle assessments (LCAs) on willow biomass production have investigated the effects of key geographically specific parameters. This study uses a spatial LCA model for willow biomass production to determine spatially explicit greenhouse gas (GHG) emissions and energy return on investment (EROI), including land use conversion from pasture and cropland or grassland. There were negative GHG emissions on 92% of the land identified as suitable for willow biomass production, indicating this system’s potential for climate change mitigation. For willow planted on cropland or pasture, life cycle GHG emissions ranged from −53.2 to −176.9 kg CO2eq Mg-1. When willow was grown on grassland the projected decrease in soil organic carbon resulted in a slightly positive GHG balance. Changes in soil organic carbon (SOC) associated with land use change, transportation distance, and willow yield had the greatest impacts on GHG emissions. Results from the uncertainty analysis exhibited large variations in GHG emissions between counties arising from differences in these parameters. The average EROI across the entire region was 19.2. Willow biomass can be a carbon negative or low-carbon energy source with a high EROI in regions with similar infrastructure, transportation distances, and growing conditions such as soil characteristics, land cover types, and climate.

09 BIOMASS FUELS↗

NASA NTRS1973

Dynamics of moisture diffusion through a partially liquid filled porous matrix.

Models for unsteady water transport in fuel cell configurations of Bacon-Pratt and Whitney type are derived. Tests with a specially constructed isothermal cell producing no water and order of magnitude analysis show that diffusion through the liquid alone cannot account for the observed behavior. An analytical solution which includes diffusion in both the liquid and the gas spaces of the matrix is in better agreement with the data than models which consider diffusion in either the liquid or in the gas phase alone.

Murty, B. G. K.↗

NASA NTRS1974

New methodology for assessing the probability of contaminating Mars

Methodology is proposed to assess the probability that the planet Mars will be contaminated by terrestrial microorganisms aboard a spacecraft. The present NASA methods are extended to permit utilization of detailed information on microbial characteristics, the lethality of release and transport mechanisms, and of other information about the Martian environment. Different types of microbial release are distinguished, and for each release mechanism a probability of growth is computed. Using this new methodology, an assessment was carried out for the 1975 Viking landings on Mars. The resulting probability of contamination for each Viking lander is 6 x 10 to the -6 power, and is amenable to revision as additional information becomes available.

North, D. W.↗

NASA NTRS1975

Digital adaptive controllers using second order models with transport lag

Design of a discrete optimal regulator requires the a priori knowledge of a mathematical model for the system of interest. Because a second-order model with transport lag is very amenable to control computations and because this type of model has been used previously to represent certain high order single input-single output processes, an adaptive controller was designed based upon adjustment of controls computed for such a model. An extended Kalman filter was utilized for tracking the model parameters which were subsequently used to update a set of optimal control gains. Favorable results were obtained in applying this procedure to the control of several examples including a ninth order nonlinear process.

Joshi, S.↗

NASA NTRS1979

A summary of lighter-than-air technology development and applications in the United States

Recent studies indicate the promise of advanced LTA vehicles that can carry heavy loads and be capable of vertical takeoff and landing. Such airships may be combinations of aerostats and helicopters or modern versions of more conventional aircraft. These latter types would not be competitive with high speed modern jet air transports on established routes, but they would have a role in special situations and as long-endurance Naval and coastal surveillance aircraft. The most attractive and immediate market for modern airships in the field of short-range and heavy lift.

Mayer, N. J.↗

NASA NTRS1980

Orbiter integrated active thermal control subsystem test

Integrated subsystem level testing of the systems within the orbiter active thermal chamber capable of simulating ground, orbital, and entry temperature and pressure profiles. The test article was in a closed loop configuration that included flight type and functionally simulated protions of all ATCS components for collecting, transporting, and rejecting orbiter waste heat. Specially designed independently operating equipment simulated the transient thermal input from the cabin, payload, fuel cells, freon cold plates, hydraulic system, and space environment. Test team members using data, controls, and procedures available to a flight crew controlled the operation of the ATCS. The ATCS performance met or exceeded all thermal and operational requirements for planned and contingency mission support.

Jaax, J. R.↗

NASA NTRS1986

Comparison of two propeller source models for aircraft interior noise studies

The sensitivity of the predicted synchrophasing (SP) effectiveness trends to the propeller source model issued is investigated with reference to the development of advanced turboprop engines for transport aircraft. SP effectiveness is shown to be sensitive to the type of source model used. For the virtually rotating dipole source model, the SP effectiveness is sensitive to the direction of rotation at some frequencies but not at others. The SP effectiveness obtained from the virtually rotating dipole model is not very sensitive to the radial location of the source distribution within reasonable limits. Finally, the predicted SP effectiveness is shown to be more sensitive to the details of the source model used for the case of corotation than for the case of counterrotation.

Mahan, J. R.↗

NASA NTRS1989

M.I.N.G., Mars Investment for a New Generation: Robotic construction of a permanently manned Mars base

A basic procedure for robotically constructing a manned Mars base is outlined. The research procedure was divided into three areas: environment, robotics, and habitat. The base as designed will consist of these components: two power plants, communication facilities, a habitat complex, and a hangar, a garage, recreation and manufacturing facilities. The power plants will be self-contained nuclear fission reactors placed approx. 1 km from the base for safety considerations. The base communication system will use a combination of orbiting satellites and surface relay stations. This system is necessary for robotic contact with Phobos and any future communication requirements. The habitat complex will consist of six self-contained modules: core, biosphere, science, living quarters, galley/storage, and a sick bay which will be brought from Phobos. The complex will be set into an excavated hole and covered with approximately 0.5 m of sandbags to provide radiation protection for the astronauts. The recreation, hangar, garage, and manufacturing facilities will each be transformed from the four one-way landers. The complete complex will be built by autonomous, artificially intelligent robots. Robots incorporated into the design are as follows: Large Modular Construction Robots with detachable arms capable of large scale construction activities; Small Maneuverable Robotic Servicers capable of performing delicate tasks normally requiring a suited astronaut; and a trailer vehicle with modular type attachments to complete specific tasks; and finally, Mobile Autonomous Rechargeable Transporters capable of transferring air and water from the manufacturing facility to the habitat complex.

Amos, Jeff↗

NASA NTRS2003

Three-Gorge Reservoir: A 'Controlled Experiment' for Calibration/Validation of Time-Variable Gravity Signals Detected from Space

With the advances of measurements, modern space geodesy has become a new type of remote sensing for the Earth dynamics, especially for mass transports in the geophysical fluids on large spatial scales. A case in point is the space gravity mission GRACE (Gravity Recovery And Climate Experiment) which has been in orbit collecting gravity data since early 2002. The data promise to be able to detect changes of water mass equivalent to sub-cm thickness on spatial scale of several hundred km every month or so. China s Three-Gorge Reservoir has already started the process of water impoundment in phases. By 2009,40 km3 of water will be stored behind one of the world s highest dams and spanning a section of middle Yangtze River about 600 km in length. For the GRACE observations, the Three-Gorge Reservoir would represent a geophysical controlled experiment , one that offers a unique opportunity to do detailed geophysical studies. -- Assuming a complete documentation of the water level and history of the water impoundment process and aided with a continual monitoring of the lithospheric loading response (such as in area gravity and deformation), one has at hand basically a classical forwardinverse modeling problem of surface loading, where the input and certain output are known. The invisible portion of the impounded water, i.e. underground storage, poses either added values as an observable or a complication as an unknown to be modeled. Wang (2000) has studied the possible loading effects on a local scale; we here aim for larger spatial scales upwards from several hundred km, with emphasis on the time-variable gravity signals that can be detected by GRACE and follow-on missions. Results using the Green s function approach on the PREM elastic Earth model indicate the geoid height variations reaching several millimeters on wavelengths of about a thousand kilometers. The corresponding vertical deformations have amplitude of a few centimeters. In terms of long-wavelength spherical harmonics, the induced geoid height variations are very close to the accuracy of GRACE- recoverable gravity field, while the low-degree (2 to 5) harmonics should be detectable. With a large regional time-variable gravity signal, the Three-Gorge experiment can serve as a useful calibration/verification for GRACE (including the elastic loading effects), and future gravity missions (especially for visco-elastic yielding as well as underground water variations).

Chao, Benjamin F.↗

NASA NTRS2004

Simulation of Aerosols and Chemistry with a Unified Global Model

This project is to continue the development of the global simulation capabilities of tropospheric and stratospheric chemistry and aerosols in a unified global model. This is a part of our overall investigation of aerosol-chemistry-climate interaction. In the past year, we have enabled the tropospheric chemistry simulations based on the GEOS-CHEM model, and added stratospheric chemical reactions into the GEOS-CHEM such that a globally unified troposphere-stratosphere chemistry and transport can be simulated consistently without any simplifications. The tropospheric chemical mechanism in the GEOS-CHEM includes 80 species and 150 reactions. 24 tracers are transported, including O3, NOx, total nitrogen (NOy), H2O2, CO, and several types of hydrocarbon. The chemical solver used in the GEOS-CHEM model is a highly accurate sparse-matrix vectorized Gear solver (SMVGEAR). The stratospheric chemical mechanism includes an additional approximately 100 reactions and photolysis processes. Because of the large number of total chemical reactions and photolysis processes and very different photochemical regimes involved in the unified simulation, the model demands significant computer resources that are currently not practical. Therefore, several improvements will be taken, such as massive parallelization, code optimization, or selecting a faster solver. We have also continued aerosol simulation (including sulfate, dust, black carbon, organic carbon, and sea-salt) in the global model to cover most of year 2002. These results have been made available to many groups worldwide and accessible from the website http://code916.gsfc.nasa.gov/People/Chin/aot.html.

Chin, Mian↗

NASA NTRS2010

Aerosol Mapping From Space: Strengths, Limitations, and Applications

The aerosol data products from the NASA Earth Observing System's MISR and MODIS instruments provide significant advances in regional and global aerosol optical depth (AOD) mapping, aerosol type measurement, and source plume characterization from space. These products have been and are being used for many applications, ranging from regional air quality assessment, to aerosol air mass type identification and evolution, to wildfire smoke injection height and aerosol transport model validation. However, retrieval uncertainties and coverage gaps still limit the quantitative constraints these satellite data place on some important questions, such as global-scale long-term trends and direct aerosol radiative forcing. Major advances in these areas seem to require a different paradigm, involving the integration of satellite with suborbital data and with models. This presentation will briefly summarize where we stand, and what incremental improvements we can expect, with the current MISR and MODIS aerosol products, and will then elaborate on some initial steps aimed at the necessary integration of satellite data with data from other sources and with chemical transport models.

Kahn, Ralph↗

NASA NTRS1959

NASA Research Bearing on Jet Engine Reliability

Turbojet engine reliability has long been an intense interest to the military users of this type of aircraft propulsion. With the recent inauguration of commercial jet transport this subject has assumed a new dimension of importance. In January l96 the Lewis Research Center of the NASA (then the MACA) published the results of an extensive study on the factors that affect the opera- center dot tional reliability of turbojet engines (ref. 1). At that time the report was classified Confidential. In July l98 this report was declassified. It is thus appropriate at this time to present some of the highlights of the studies described in the NASA report. In no way is it intended to outline the complete contents of the report; rather it is hoped to direct attention to it among those who are center dot directly concerned with this problem. Since the publication of our study over three years ago, the NASA has completed a number of additional investigations that bear significantly on this center dot subject. A second object of this paper, therefore, is to summarize the results of these recent studies and to interpret their significance in relation to turbojet operational reliability.

Mason, S. S.↗