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DOE OSTI2025

The effect of ion pairing on speciation and transport in ion exchange membranes at varying hydration levels: A four-state model

Understanding ion pairing in ion exchange membranes (IEMs) is essential for advancing IEM applications in energy and environmental technologies. Here, this study introduces a four-state molecular dynamics model to quantify speciation and transport within Nafion-117, specifically examining the role of ion pairing in monovalent and divalent counterions (NaCl, Na 2 SO 4 , and MgSO 4 ). By analyzing radial distribution functions (RDFs) and molecular snapshots, we distinguish ion pairing modes and classify counterions into four states: condensed counterion, condensed ion pair, free ion pair, and free counterion. A key finding is that while divalent counterions (e. g., Mg 2+ ) maintain stable speciation across hydration levels, monovalent counterions (e.g., Na + ) show notable speciation shifts with hydration. Both monovalent and divalent counterions are not diffusive when condensed onto the polymer (sorbed to membrane functional groups). In contrast, free counterions are diffusive across all hydration levels. To evaluate the overall diffusivity of counterions, four-state fractions and diffusivities are computed, each contributing to counterion transport. The condensed/free ion speciation for multivalent sulfate salts aligns with previous revisions to the Donnan-Manning framework that include ion pairing, thereby validating its relevance to established membrane theories. The four-state model's diffusivity results support several current ion exchange assumptions, including that the condensed counterions are immobile, while uncondensed counterions are mobile. The four-state model offers insights into contact ion pairing within IEMs, highlighting its potential even when undetected in aqueous solution experiments. This work advances the theoretical understanding of counterion speciation in IEMs while identifying model limitations that suggest avenues for refinement, such as distinguishing water-mediated ion pairs between fully hydrated ions.

Ion exchange membranes↗

NASA NTRS2009

Shallow-Water Nitrox Diving, the NASA Experience

NASA s Neutral Buoyancy Laboratory (NBL) contains a 6.2 million gallon, 12-meter deep pool where astronauts prepare for space missions involving space walks (extravehicular activity EVA). Training is conducted in a space suit (extravehicular mobility unit EMU) pressurized to 4.0 - 4.3 PSI for up to 6.5 hours while breathing a 46% NITROX mix. Since the facility opened in 1997, over 30,000 hours of suited training has been completed with no occurrence of decompression sickness (DCS) or oxygen toxicity. This study examines the last 5 years of astronaut suited training runs. All suited runs are computer monitored and data is recorded in the Environmental Control System (ECS) database. Astronaut training runs from 2004 - 2008 were reviewed and specific data including total run time, maximum depth and average depth were analyzed. One hundred twenty seven astronauts and cosmonauts completed 2,231 training runs totaling 12,880 exposure hours. Data was available for 96% of the runs. It was revealed that the suit configuration produces a maximum equivalent air depth of 7 meters, essentially eliminating the risk of DCS. Based on average run depth and time, approximately 17% of the training runs exceeded the NOAA oxygen maximum single exposure limits, with no resulting oxygen toxicity. The NBL suited training protocols are safe and time tested. Consideration should be given to reevaluate the NOAA oxygen exposure limits for PO2 levels at or below 1 ATA.

Fitzpatrick, Daniel T.↗

NASA NTRS2010

Progress in Development of the Axel Rovers

Progress has been made in the development of a family of robotic land vehicles having modular and minimalist design features chosen to impart a combination of robustness, reliability, and versatility. These vehicles at earlier stages of development were described in two previous NASA Tech Briefs articles: "Reconfigurable Exploratory Robotic Vehicles" (NPO-20944), Vol. 25, No. 7 (July 2001), page 56; and "More About Reconfigurable Exploratory Robotic Vehicles" (NPO-30890), Vol. 33, No. 8 (August 2009), page 40. Conceived for use in exploration of the surfaces of Mars and other remote planets, these vehicles could also be adapted to terrestrial applications, including exploration of volcanic craters or other hostile terrain, military reconnaissance, inspection of hazardous sites, and searching for victims of earthquakes, landslides, avalanches, or mining accidents. In addition, simplified versions of these vehicles might be marketable as toys. The most basic module in this family of reconfigurable robots is the Axel rover, which has a cylindrical body with two main wheels and a trailing link. Inside its body are three motors and associated mechanisms for driving the two wheels and for rotating the link 360 around its symmetrical body. The actuated link serves several purposes: It is used as a lever arm to react to the wheels thrust to move Axel in multiple directions. It is used to rotate the Axel housing in order to tilt, to the desired angle, any sensors and instruments mounted on or in the Axel housing. It provides an alternative mobility mode, which is primarily used in its tethered configuration. Turn ing the link into the ground in lieu of driving the wheels causes the Axel housing and wheels to roll as a unit and thereby leads to a tumbling motion along the ground. With a tether mounted around Axel s cylindrical body, the link serves as a winch mechanism to reel and unreel the tether raising and lowering Axel over steep and vertical surfaces (Figure 1). Sensors, computation, and communication modules are also housed inside Axel s body. A pair of stereo vision cameras provides three-dimensional view for autonomous navigation and avoiding obstacles. Inertial sensors determine the tilt of the robot and are used for estimating its motion. In a fully developed version, power would be supplied by rechargeable batteries aboard Axel; at the time of reporting the information for this article, power was supplied from an external source via a cable. In and of itself, the Axel rover is fully capable of traversing and sampling terrains on planetary surfaces. By use of only the two main wheel actuators and the caster link actuator, Axel can be made to follow an arbitrary path, turn in place, and operate upside- down or right-side-up. If operated in a tethered configuration, as shown in Figure 1, it can be made to move down and up a steep crater wall, descend from an overhang to a cave, and ascend from the cave back to the overhang, all by use of the same three actuators. Such tethered operation could be useful in searching for accident victims or missing persons in mines, caves, and rubble piles. Running the tether through the caster link enhances the stability of Axel and provides a restoring force that keeps the link off the ground for the most part during operation on a steep slope. In its extended configuration, two Axel modules can dock to either side of a payload module to form the four wheeled Axel2 rover (Figure 2). Additional payload and Axel modules can dock to either side of the Axel2 to form the Axel3 rover, extending its payload capacity and its mobility capabilities.

Nesnas, Issa A.↗

DOE OSTI2021

Waste Compliance and Tracking System (WCATS) Version 3 Requirements Document

This document describes the end-user requirements for the Waste Compliance and Tracking System (WCATS) project in accordance with the WCATS Software Quality Management Plan, EPC-WMP-WCATSPLAN-001. The WCATS application shall support the generation, characterization, processing, and shipment of LANL radioactive, hazardous, and industrial waste. Regulatory drivers include RCRA hazardous waste, DOT shipping, NNSA nuclear material control and accountability, DOE nuclear safety, TSDF permit, and transuranic waste certification requirements. The system will utilize a task-based architecture that supports the spectrum of treatment, storage, disposal, administrative, and characterization based unit operations necessary to manage waste from cradle to grave. The application design shall readily accommodate new facilities, processes, workflow, signature requirements, and so forth, via end-user established metadata. WCATS will provide support for representing waste storage and disposal facilities, buildings, rooms, and grid layouts (x, y, z) to support waste and radioactive material inventory management. Nuclear material at risk (MAR), DOE hazard rating (e.g., Category II facility) compliance per DOE-STD-1027, and permit inventory requirements will be configurable for any storage or disposal facility, or waste operation, and the system will automatically evaluate and enforce those requirements. In addition, the application will support the characterization and management of the entire range of hazardous and radioactive wastes (TRU, MTRU, LLW, MLLW, hazardous waste, etc.) that might be colocated or processed at a permitted facility. Some capabilities not found in traditional systems include user-defined tank systems for liquid waste, user-defined work paths (i.e., sequence of operations), and an equipment subsystem for tracking the calibration, maintenance, and inspection of tools used to process waste, such as torque wrenches, scales, pH probes, etc. The application incorporates a desktop and mobile user interface as shown in Figure 1. The mobile interface supports field operations, such as waste item characterization, intra-facility transfers, internal and external audits, and shipment preparation and receipt.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2018

Facilities Asset Mobile Environment (FAME): From Old School to World Class - 18224

Newport News Shipbuilding (NNS) is on a mission to achieve and sustain world-class performance and maintenance excellence for Facilities Support. Our Computerized Maintenance Management System (CMMS) installation was 17 years old, and legacy data structures were inadequate to support collection of accurate reliability data. The Facilities Asset Mobile Environment (FAME) project includes three major segments - Mobile Hardware, Information, and Process Upgrades supported by the CMMS. By implementing the FAME project, NNS is making significant strides in improving Mean Time Between Failures (MTBF) and Mean Time To Repair (MTTR). (authors)

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Coordinated PEV Charging for Distribution System Management

Plug-in electric vehicles (PEVs) can help to reduce worldwide dependence on petroleum and carbon emissions. In the past a few years, PEVs have received considerable attention as an eco-friendly and cost-effective alternative to conventional gasoline vehicles. PEVs consume higher power from the grid during charging compared to conventional residential loads. Therefore, the emerging fleet of PEVs will introduce a considerable amount of additional load on power system. On the other hand, majority of PEVs are parked for more than 90% of the time, making them ideal for providing various services through Electric Vehicle Supply Equipment (EVSE), a.k.a. charging stations which are PEVs’ connection points to the power system. In this project, coordinated PEV charging are developed to provide distribution system services, considering PEV characteristics, realistic travel pattern, charging behaviors, and EVSE power rating and availability. The main efforts and contributions are summarized as follows. • Mobility models and EVSE charging capability/availability are indispensable for evaluating PEV charging coordination strategies and developing PEV charging control. Many existing studies utilize simplified mobility models assuming that the entire vehicle fleet returns home in the evening and is parked at home until the next morning. Some other PEV models better represent diversified home arrival and departure time, but cannot capture varying charging flexibility and capability at different locations, and therefore are not appropriate to study the impacts of public EVSE on PEV load and utilization. In this work, a mobility and charging flexibility model is proposed to better represent the temporal availability and varying charging capability from PEV onboard charger and EVSE. • Based on the mobility model, a generalized optimization method is proposed to evaluate different PEV charging coordination strategies. In existing literature, different algorithms and methods need to be designed to evaluate each charging strategy from both vehicle owners’ and system’s perspective. With the optimization method proposed in this work, different charging control strategies can be studied and compared by only updating objective functions. Moreover, optimization tricks are provided to convert the optimization problems to equivalent linear programming problems, which can be efficiently solved with existing solvers. • An innovative scheduling and control framework is proposed to enable smart PEV charging for grid services while meeting PEV owners’ travel needs. In the proposed framework, each set of EVSE is equipped with a controller that estimates charging power and energy flexibility based on vehicle characteristics, EVSE power rating, battery energy state, and upcoming trip information. With the simplified charging flexibility model received from each EVSE controller, the central coordinator determines the optimal power allocation for a look-ahead time window for the given grid services. The proposed charging control can help reduce the computational complexity and communication requirement compared with existing methods. It is also scalable to the expanding PEV fleet and robust to uncertainties in upcoming vehicle trips and future system condition. • The proposed charging strategy evaluation and smart charging control methods are applied to one of the prototypical feeders developed by the Pacific Northwest National Laboratory (PNNL) for case studies. Detailed trip information extracted from the National Household Travel Survey (NHTS) is used to represent travel and parking patterns. Different scenarios are simulated to evaluate the performance of the proposed methods and understand how PEV mobility and public EVSE availability affect PEV load and potential grid services.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRSDate not supplied

NASA and Advanced Air Mobility (AAM) National Campaign (NC) Tech Talk: Integrated Data Product

NASA Advanced Air Mobility (AAM) National Campaign has hosted multiple flight tests in a effort to promote public confidence and accelerate the realization of emerging aviation markets for passenger and cargo transportation in urban, suburban, rural, and regional environments. The goals and objectives for each flight test are intended to assess the performance of the vehicle’s capacity to operate safely, efficiently, and sustainably in urban areas. The Airspace Test and Infrastructure (ATI) team processes the flight data to evaluate the effectiveness of air vehicle and airspace management integration, while its analysis capabilities support the assessment of the efficacy of proposed vehicles and ground systems required to enable the vehicles’ operations. The ATI data services team creates many products from the data, first by transforming and merging the data into a single Integrated Data Product (IDP). This aligns data from many sources by time, so that, for example, the winds that impacted a flight can be aligned with its ground track and speed. A detailed IDP enables many types of statistical computation and visualizations that help researchers understand what transpired during the flight and how it can be explained. This Tech Talk will give an overview of the IDP process, including examples of the resulting products created by the data services team. It will also share an application that will allow participants to perform their own data analysis.

National Campaign, Advanced Air Mobility, Integrat↗

DOE OSTI2020

Pore-scale evidence of ion exclusion during methane hydrate growth and evolution of hydrate pore-habit in sandy sediments

Hydrate-bearing sediments constitute complex hydrological systems, within which the pore habit of hydrate significantly affects all physical properties. However, there is scarce pore-scale evidence of the evolution of hydrate growth in porous media and the influence of water salinity in the micro-morphology of hydrate. In this paper, we used X-ray computed micro-tomography (CT) to monitor three experiments of methane hydrate growth in sand partially saturated with either NaBr or KI brine under excess-gas conditions. Gas, brine and hydrate are observed to co-exist at the pore-scale during the evolution of hydrate pore-habit towards three-phase equilibrium. The experiments and data analysis reveal that (1) hydrate forms as a porous medium mixed with inclusions of brine and gas, where hydrate and brine evolve gradually into separate phases as hydrate cages exclude salt ions, (2) hydrate growth mobilizes water over fairly long distances resulting in heterogeneous hydrate distribution, and (3) hydrate can exhibit interconnecting pore-habit at local hydrate saturations higher than ~50%, even if grown under excess-gas conditions. The results imply that hydrate micro-morphology and pore habit evolve during hydrate formation and, we suggest, so do the physical properties of hydrate-bearing sediments. Furthermore, our findings provide new insights into the micro-morphology of hydrate and evolution of the properties of hydrate-bearing sediments synthesized in the laboratory and in natural systems.

Clathrate hydrate↗

DOE OSTI2024

Tailoring electrophotonic capabilities of atomically thin GeS through controlled organometallic intercalation

The unique structure of van der Waals materials facilitates a robust mechanism for precise control of physical properties. In this study, we present a comprehensive analysis based on the intercalation of organometallics to modulate the optoelectronic behavior of two-dimensional germanium sulfide (GeS). Advanced computational exploration reveals significant and tunable features in the intercalated material. Additionally, the weak chemical interactions between organometallics and GeS support the electric-field-mediated drift and charge–discharge processes in intercalants. Controlling the concentration of organometallics in this manner enables the dynamic emergence of novel characteristics post-intercalation. These include flatbands near the Fermi level, significant enhancement of carrier mobility, and a magnetic ground state that is atypical for pristine GeS. Our findings demonstrate that organometallic intercalation offers a powerful strategy for tailoring the optoelectronic and magnetic characteristics of GeS, paving the way for harnessing emerging features for applications in next-generation devices.

Physics↗

NASA NTRS2004

Interference from the Deep Space Network's 70-m High Power Transmitter in Goldstone, CA to 3G Mobile Users Operating in the Surrounding Area

The International Telecommunications Union (ITU) has allocated 2110-2200 MHz for the third generation (3G) mobile services. Part of the spectrum (2110-2120 MHz) is allocated for space research service and has been used by the DSN for years for sending command uplinks to deep space missions. Due to the extremely high power transmitted, potential interference to 3G users in areas surrounding DSN Goldstone exists. To address this issue, a preliminary analytical study has been performed and computer models have been developed. The goal is to provide theoretical foundation and tools to estimate the strength of interference as a function of distance from the transmitter for various interference mechanisms, (or propagation modes), and then determine the size of the area in which 3G users are susceptible to interference from the 400-kW transmitter in Goldstone. The focus is non-line-of-sight interference, taking into account of terrain shielding, anomalous propagation mechanisms, and technical and operational characteristics of the DSN and the 3G services.

propagation↗

NASA NTRSDate not supplied

EMU CO2 Washout Comparative Assessments for the HAB/HAP-E in Support of EVA 80

After water was reported in the Extravehicular Mobility Unit (EMU) helmet during ISS US EVA 80, mitigation strategies were created to attempt to arrest the motion of any droplets that enter the helmet for future Extravehicular Activities (EVAs). This included adding absorbent materials into the interior of the helmet. But before a mitigation strategy can be implemented, it must first be proven to be safe. Towards this aim, a computational fluid dynamics (CFD) model was developed to assess the effect that the absorbent material has on the concentration of carbon dioxide in the EMU helmet. Within a small, closed volume such as a helmet, some amount of the carbon dioxide produced by the suit-wearer will be re-inhaled before being cleared from the oral-nasal region. The ability of the suit to remove carbon dioxide is referred to as CO2 washout. Pathological levels of inhaled CO2 (hypercapnia) are associated with dizziness, fatigue, and headaches. The CFD model was built in ANSYS Fluent and adapted to assess CO2 washout in a variety of scenarios grouped into three categories: ventilation cases, varying metabolic rates, and varying sorbent material configurations. The presence of the sorbent material did not prove detrimental to CO2 washout in the helmet.

Moses Navarro↗

NASA NTRSDate not supplied

EMU CO2 Washout Comparative Assessments for the HAB/HAP-E in Support of EVA 80

Moses Navarro↗

DOE OSTI2024

Radiological Source Term Estimation and Isotopic Identification with Parallel Log Domain Particle Filters

This paper presents a parallel log-domain particle filtering algorithm combined with gamma spectrum unfolding to perform localization, identification, and evaluation of multiple point sources of various isotopes in an environment with attenuating obstacles. The method uses sets of precomputed attenuation kernels that map the attenuation characteristics of the environment. These kernels are specific to the energy level of a photopeak of interest. The spectral measurements are deconvolved into count measurements of each photopeak. These count measurements are fed into a set of parallel particle filters using attenuation kernels computed for that photopeak’s energy level. The individual regularized particle filters perform all likelihood calculations in the logarithmic domain to mitigate the effects of particle degeneracy. The output of each particle filter is combined to estimate which isotopes are present as well as their positions and strengths. The performance of the algorithm is characterized in a lab-scale environment using a mobile robot equipped with a gamma ray spectrometer in the presence of up to three different radioactive isotopes simultaneously. The sources were localized to within 10 cm, and their strengths were estimated within 10% of their true values. Furthermore, the isotopes were all correctly identified, and no spurious sources were reported.

42 ENGINEERING↗

DOE OSTI2025

Algorithms and file structures to extend and enhance liquid chromatography and ion mobility mass spectrometry workflows (CRADA Final Report)

The purpose of this project was to continue supporting customizations of algorithms and raw data file structures to enhance software workflows for liquid chromatography (LC), mass spectrometry (MS) and ion mobility mass spectrometry (IM-MS)-based protein and metabolite characterization. PNNL worked with Agilent to design, implement, evaluate, and demonstrate new algorithms and integrated them as functionalities into the PNNL-PreProcessor software. The project augmented PNNL’s capabilities to analyze complex proteomics and metabolomics samples. These capabilities are directly beneficial to DOE and PNNL efforts to characterize and analyze these compounds in microbial and plant communities. The project assisted Agilent in further developing improved instrument-software solutions combining liquid chromatography and ion mobility with mass spectrometry for widespread applications in life sciences and other fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1995

Stereo-Based Region-Growing using String Matching

We present a novel stereo algorithm based on a coarse texture segmentation preprocessing phase. Matching is performed using a string comparison. Matching sub-strings correspond to matching sequences of textures. Inter-scanline clustering of matching sub-strings yields regions of matching texture. The shape of these regions yield information concerning object's height, width and azimuthal position relative to the camera pair. Hence, rather than the standard dense depth map, the output of this algorithm is a segmentation of objects in the scene. Such a format is useful for the integration of stereo with other sensor modalities on a mobile robotic platform. It is also useful for localization; the height and width of a detected object may be used for landmark recognition, while depth and relative azimuthal location determine pose. The algorithm does not rely on the monotonicity of order of image primitives. Occlusions, exposures, and foreshortening effects are not problematic. The algorithm can deal with certain types of transparencies. It is computationally efficient, and very amenable to parallel implementation. Further, the epipolar constraints may be relaxed to some small but significant degree. A version of the algorithm has been implemented and tested on various types of images. It performs best on random dot stereograms, on images with easily filtered backgrounds (as in synthetic images), and on real scenes with uncontrived backgrounds.

Mandelbaum, Robert↗

DOE OSTI2024

Solar mirror soiling and heliostat inspection from a mobile imaging system and mobile platform

A system or method for an imaging system is provided for inspecting a heliostat. The imaging system includes a platform and a camera mounted on the platform and a heliostat having a plurality of mirrored facets. The camera is positioned to acquire a first image that serves as a reference image and a second image that is a reflected image from at least one facet. The camera stores image data associated with the first image and the second image, and wirelessly transmits the stored image data to a computing apparatus. The computing apparatus compares the first image with the second image and determines a performance parameter associated with the heliostat.

Yellowhair, Julius↗

DOE OSTI2021

Optimal Control of the Energy-Saving Hybrid Hydraulic-Electric Architecture (HHEA) for Off-Highway Mobile Machines

Most off-highway constructions and agriculture equipment use hydraulics, which has unmatched power density, for power transmission and throttling as a means for control. A novel hybrid hydraulic-electric architecture (HHEA) has recently been proposed to improve efficiency for high-power machines that would have been cost-prohibitive to electrify directly. HHEA uses a set of common pressure rails (CPRs) to transmit the majority of power hydraulically and small electric motor drives to modulate that power and to achieve precise control. This article proposes a computationally efficient Lagrange multiplier method (LMM) for computing the optimal sequence of pressure rail selections to minimize energy use. This is needed to evaluate HHEA's energy-saving potential and for iterative architecture design and sizing. An interesting complication is that the cost function is not fully defined until the candidate control sequence is fully specified. This issue is dealt with by decomposing the original problem into a set of sub-problems with additional constraints that can be solved efficiently. Computational effort can be further reduced if actuators are optimized individually instead of together. However, additional steps are required to prevent the constraint functions from becoming discontinuous with respect to the Lagrange multipliers, which is necessary for meeting the constraints. Lastly, a case study of a construction machine demonstrates the efficacy of the method and shows that the HHEA reduces energy consumption by 68%-73% compared to the baseline load-sensing architecture.

Lagrange multiplier↗

NASA NTRS1986

Predictive momentum management for a space station measurement and computation requirements

An analysis is made of the effects of errors and uncertainties in the predicting of disturbance torques on the peak momentum buildup on a space station. Models of the disturbance torques acting on a space station in low Earth orbit are presented, to estimate how accurately they can be predicted. An analysis of the torque and momentum buildup about the pitch axis of the Dual Keel space station configuration is formulated, and a derivation of the Average Torque Equilibrium Attitude (ATEA) is presented, for the case of no MRMS (Mobile Remote Manipulation System) motion, Y vehicle axis MRMS motion, and Z vehicle axis MRMS motion. Results showed the peak momentum buildup to be approximately 20000 N-m-s and to be relatively insensitive to errors in the predicting torque models, for Z axis motion of the MRMS was found to vary significantly with model errors, but not exceed a value of approximately 15000 N-m-s for the Y axis MRMS motion with 1 deg attitude hold error. Minimum peak disturbance momentum was found not to occur at the ATEA angle, but at a slightly smaller angle. However, this minimum peak momentum attitude was found to produce significant disturbance momentum at the end of the predicting time interval.

Adams, John Carl↗