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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

CHARMM-GUI Bicelle Builder : An Extension of Membrane Builder for Modeling and Simulation of Bicelle Systems

Membrane mimetics, such as detergent micelles, nanodiscs, and amphipol complexes, which can provide membrane-like environments while retaining small and soluble features, have been utilized to study membrane proteins. A bicelle, composed of varying lipids and detergents, is a useful membrane mimetic because the lipid-to-detergent ratio, the q-value, can be adjusted to alter the properties of the aggregate, including the thickness and size of the bicelle. However, building a bicelle model for modeling and simulation studies requires nontrivial efforts, even for experts. We introduce CHARMM-GUI Bicelle Builder, a web-based platform that can generate various all-atom bicelle systems via a graphical user interface with all available lipids and detergents in Membrane Builder. To illustrate and validate Bicelle Builder with practical systems, we have modeled and simulated pure bicelles consisting of 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) lipids with 1,2-dihexanoyl-sn-glycero-3-phosphocholine (C6DHPC) detergents and protein–bicelle complexes, composed of DMPC with C6DHPC, foscholine-10 (FOS10), and lysophosphatidylcholine-12 (LPC12) detergents. Our simulation results indicate that Bicelle Builder can generate reliable and robust bicelle models with and without proteins that retain DMPC bilayer characteristics. Bicelle Builder is expected to help researchers better understand not only bicelles themselves but also atomistic-level structures of protein–bicelle complexes that are often difficult to access through experimental approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Combined multi-analytical approach for study of pore system in bricks: How much porosity is there?

During the firing of bricks, mineralogical and textural transformations produce an artificial aggregate characterised by significant porosity. Particularly as regards pore-size distribution and the interconnection model, porosity is an important parameter to evaluate and predict the durability of bricks. The pore system is in fact the main element, which correlates building materials and their environment (especially in cases of aggressive weathering, e.g., salt crystallisation and freeze-thaw cycles) and determines their durability. Four industrial bricks with differing compositions and firing temperatures were analysed with “direct” and “indirect” techniques, traditional methods (mercury intrusion porosimetry, hydric tests, nitrogen adsorption) and new analytical approaches based on digital image reconstruction of 2D and 3D models (back-scattered electrons and computerised X-ray micro-Tomography, respectively). The comparison of results from different analytical methods in the “overlapping ranges” of porosity and the careful reconstruction of a cumulative curve, allowed overcoming their specific limitations and achieving better knowledge on the pore system of bricks. - Highlights: •Pore-size distribution and structure of the pore system in four commercial bricks •A multi-analytical approach combining “direct” and “indirect” techniques •Traditional methods vs. new approaches based on 2D/3D digital image reconstruction •The use of “overlapping ranges” to overcome the limitations of various techniques.

36 MATERIALS SCIENCE↗
NASA NTRS2018

The Disruptive Technology That is Additive Construction: System Development Lessons Learned for Terrestrial and Planetary Applications

Disruptive technologies are unique in that they spawn other new technologies and applications as they grow. These activities are usually preceded by the question, "What If?" For example, "What if we could use an emerging technology and in-situ materials to promote exploration on the Moon or Mars, and then use that same technology to keep our troops out of harm's way and/or help the worlds' homeless?" This question allows us to flip the mindset of "how can people create more valuable innovation?" to "how can innovation create more valuable people?." This approach allows us to view augmented human labor as an inclusive opportunity, not a threat. The discipline of Additive Construction is growing rapidly due to the flexibility, speed, safety and logistics benefits offered as compared to standard construction techniques. Additive construction is a disruptive technology in that it employs the principles of additive manufacturing on a human habitat structure scale. Developed initially for emergency management and disaster relief applications, additive construction has now grown into military infrastructure and planetary (Moon and Mars) surface infrastructure applications as well. Additive Construction with Mobile Emplacement (ACME) is a NASA technology development project that seeks to demonstrate the feasibility of constructing shelters for human crews, and other surface infrastructure, on the Moon or Mars for a future human presence. The ACME project will allow, for the first time, the 3-dimensional printing of surface structures on planetary bodies using local materials for construction, thereby tremendously reducing launch and transportation mass and logistics. Some examples of infrastructure that could be constructed using robotic additive construction methods are landing pads, rocket engine blast protection berms, roads, dust free zones, equipment shelters, habitats and radiation shelters. Terrestrial applications include the development of surface structures using Earth-based materials for emergency response, disaster relief, general construction, and housing at all economic levels. This paper will describe the progress made by the NASA ACME project with a focus on prototypes and full scale additive construction demonstrations using both Portland cement concrete and other indigenous material mixtures. Rationale for the use of additive construction for both terrestrial and planetary applications will be explored and a thorough state-of-the-art of additive construction techniques will be presented. An evolutionary history of NASA's additive construction development efforts, dating back to 2004, will be included. The paper will then step through a series of trade studies performed to inform key processing and design decisions in the development of the full-scale ACES-3 system developed by NASA and the Jacobs Space Exploration Group for the U.S. Army Corps of Engineers (USACE) Construction Engineers Research Laboratory (CERL) in Champaign, IL. The selection of aggregate and binders, based on in-situ materials, will also be presented and discussed

Space Processing↗
NASA NTRS2000

BOREAS AFM-12 1-km AVHRR Seasonal Land Cover Classification

The Boreal Ecosystem-Atmosphere Study (BOREAS) Airborne Fluxes and Meteorology (AFM)-12 team's efforts focused on regional scale Surface Vegetation and Atmosphere (SVAT) modeling to improve parameterization of the heterogeneous BOREAS landscape for use in larger scale Global Circulation Models (GCMs). This regional land cover data set was developed as part of a multitemporal one-kilometer Advanced Very High Resolution Radiometer (AVHRR) land cover analysis approach that was used as the basis for regional land cover mapping, fire disturbance-regeneration, and multiresolution land cover scaling studies in the boreal forest ecosystem of central Canada. This land cover classification was derived by using regional field observations from ground and low-level aircraft transits to analyze spectral-temporal clusters that were derived from an unsupervised cluster analysis of monthly Normalized Difference Vegetation Index (NDVI) image composites (April-September 1992). This regional data set was developed for use by BOREAS investigators, especially those involved in simulation modeling, remote sensing algorithm development, and aircraft flux studies. Based on regional field data verification, this multitemporal one-kilometer AVHRR land cover mapping approach was effective in characterizing the biome-level land cover structure, embedded spatially heterogeneous landscape patterns, and other types of key land cover information of interest to BOREAS modelers.The land cover mosaics in this classification include: (1) wet conifer mosaic (low, medium, and high tree stand density), (2) mixed coniferous-deciduous forest (80% coniferous, codominant, and 80% deciduous), (3) recent visible bum, vegetation regeneration, or rock outcrops-bare ground-sparsely vegetated slow regeneration bum (four classes), (4) open water and grassland marshes, and (5) general agricultural land use/ grasslands (three classes). This land cover mapping approach did not detect small subpixel-scale landscape features such as fens, bogs, and small water bodies. Field observations and comparisons with Landsat Thematic Mapper (TM) suggest a minimum effective resolution of these land cover classes in the range of three to four kilometers, in part, because of the daily to monthly compositing process. In general, potential accuracy limitations are mitigated by the use of conservative parameterization rules such as aggregation of predominant land cover classes within minimum horizontal grid cell sizes of ten kilometers. The AFM-12 one-kilometer AVHRR seasonal land cover classification data are available from the Earth Observing System Data and Information System (EOSDIS) Oak Ridge National Laboratory (ORNL) Distributed Active Archive Center (DAAC). The data files are available on a CD-ROM (see document number 20010000884).

Steyaert, Lou↗
DOE OSTI2016

Tailoring Kinetics on a Topological Insulator Surface by Defect-Induced Strain: Pb Mobility on Bi 2 Te 3

Heteroepitaxial structures based on Bi2Te3-type topological insulators (TIs) exhibit exotic quantum phenomena. For optimal characterization of these phenomena, it is desirable to control the interface structure during film growth on such TIs. In this process, adatom mobility is a key factor. We demonstrate that Pb mobility on the Bi2Te3(111) surface can be modified by the engineering local strain, ε, which is induced around the point-like defects intrinsically forming in the Bi2Te3(111) thin film grown on a Si(111)-7 × 7 substrate. Scanning tunneling microscopy observations of Pb adatom and cluster distributions and first-principles density functional theory (DFT) analyses of the adsorption energy and diffusion barrier Ed of Pb adatom on Bi2Te3(111) surface show a significant influence of ε. Surprisingly, Ed reveals a cusp-like dependence on ε due to a bifurcation in the position of the stable adsorption site at the critical tensile strain εc ≈ 0.8%. This constitutes a very different strain-dependence of diffusivity from all previous studies focusing on conventional metal or semiconductor surfaces. Kinetic Monte Carlo simulations of Pb deposition, diffusion, and irreversible aggregation incorporating the DFT results reveal adatom and cluster distributions compatible with our experimental observations.

Chemistry↗
NASA NTRSDate not supplied

Enabling Evaluation of In-Situ Regolith-Based Construction Materials with Modified Methods for Testing Compressive Strength of Non-Cement Mortar Specimens Using Simulants & Analog Site Soils

Objectives for Phase II of NASA’s Artemis Program include establishment of lunar surface infrastructure to support a sustainable, long-term human presence on the Moon. Terrestrially, awareness of climate impacts from cement and concrete production has led to renewed interest in traditional building materials using earthen and pozzolanic binders with locally sourced aggregates [1, 2, 3]. In remote, austere,and resource-constrained environments, use of site-sourced materials is often an economic necessity in addition to being valuable for local autonomy and self-sufficiency. This study evaluates modifications to ASTM cement mortar testing methods, incorporating details from European standards for earthen plasters and lime-based mortars. Development of consistent, simplified methods for evaluating in-situ materials will be essential not only for meeting future climate goals and sustainable construction needs, but also for conducting autonomous robotic manipulation and evaluation of regolith construction materials.

ISRU↗
DOE OSTI2023

Diffusion of small anti-Schottky clusters in UO 2

The aggregation of irradiation-induced defect clusters in UO 2 leads to the formation of dislocation loops and cavities which contribute swelling and ultimately produce deleterious effects on the fuel. Despite their fundamental role in fuel evolution, the kinetics of these defect clusters are not currently well understood. In this work, we investigate the diffusive behavior of interstitial clusters via Molecular Dynamics (MD) simulations. In this work, our investigation considers a range of defect cluster sizes, each composed of N UO 2 units or anti-Schottky defects. We report a complex cluster size - mobility relation; increasing cluster size corresponds to an increase in mobility up until a critical size (N=4) where diffusivity reaches a maximum, after which the trend reverts and further increasing size corresponds to a decrease in mobility. The rapid migration observed correlates well with the very low barriers reported in a few historic experimental studies. Further analysis of the cluster shape and orientation reveals a strong structural preference for near-planar configurations oriented normal to the $\langle$100$\rangle$ direction. Rotational energy barriers are found to be similar in both magnitude and trend to the observed diffusion barriers. Lastly, connections are drawn to the behavior of large defect clusters including the formation of (1/3) $\langle$111$\rangle$ Frank dislocation loops.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Regional and Model-Specific Response Types in A Global Gridded Crop Model Ensemble

Crop models are often employed to project crop yields under changing conditions such as global warming and associated management change for adaptation. Multi-model ensembles are promoted to enhance the robustness of projections, but questions remain on what causes often large differences between projections of individual models. Global Gridded Crop Models (GGCMs) are especially exposed to this question when applied for assessing climate change impacts, adaptation, environmental impacts of agricultural production, because their results are used in downstream analyses, such as in integrated assessment or economic modeling for projecting future land-use change. Even though global gridded crop models are often based on detailed field-scale models or have implemented similar modeling principles in other ecosystem models, global-scale models are subject to substantial uncertainties from both model structure and parametrization as well as from calibration and input data quality. AgMIP’s Global Gridded Crop Model Intercomparison (GGCMI) has thus set out to intercompare GGCMs in order to evaluate model performance, describe model uncertainties, identify inconsistencies within the ensemble and underlying reasons, and to ultimately improve models and modeling capacities. In phase 2 of the GGCMI activities, 12 modeling groups followed a modeling protocol that asked for up to 1404 31-year global simulations at 0.5 arc-degree spatial resolution to assess models’ sensitivities to changes in carbon dioxide (C; 4 different levels) temperature (T; 7 different offset levels), water supply (W; 9 levels), and nitrogen (N; 3 levels), the so-called CTWN experiment (Franke et al. 2020; http://dx.doi.org/10.5194/gmd-13-2315-2020). We here present analyses of model response types using impact response surfaces along the C, T, W, and N dimensions, respectively and collectively. Doing so, we can understand differences in simulated responses per driver rather than aggregated changes in yields. We find that models’ sensitivities to the individual driver dimensions are substantially different and often more different across models than across regions. A cluster analysis finds regional and model-specific patterns. There is some agreement across models with respect to the spatial patterns of response types but strong differences in the distribution of response type clusters across models suggests that models need to undergo further scrutiny. We suggest establishing standards in model process evaluation not only against historical dynamics but also against dedicated experiments across the CTWN dimensions.

crop models↗
DOE OSTI2017

Design and impact assessment of watershed investments: An approach based on ecosystem services and boundary work

Watershed investments, whose main aim is to secure water for cities, represent a promising opportunity for large-scale sustainability transitions in the near future. If properly designed, they promote activities in the watershed that enhance ecosystem services while protecting nature and biodiversity, as well as achieving other societal goals. In this paper, we build on the concepts of ecosystem services and boundary work, to develop and test an operative approach for designing and assessing the impact of watershed investments. The approach is structured to facilitate negotiations among stakeholders. Its strategic component includes setting the agenda; defining investment scenarios; and assessing the performance of watershed investments as well as planning for a follow-up. Its technical component concerns data processing; tailoring spatially explicit ecosystem service models; hence their application to design a set of “investment portfolios”, generate future land use scenarios, and model impacts on selected ecosystem services. A case study illustrates how the technical component can be developed in a data scarce context in sub-Saharan Africa in a way that is functional to support the steps of the strategic component. The case study addresses soil erosion and water scarcity-related challenges affecting Asmara, a medium-sized city in Eritrea, and considers urban water security and rural poverty alleviation as two illustrative objectives, within a ten-year planning horizon. The case study results consist in spatially explicit data (investment portfolio, land use scenario, impact on ecosystem services), which were aggregated to quantitatively assess the performance of different watershed investments scenarios, in terms of changes in soil erosion control. By addressing stakeholders' concerns of credibility, saliency, and legitimacy, the approach is expected to facilitate negotiation of objectives, definition of scenarios, and assessment of alternative watershed investments, ultimately, to contribute to implementing an adaptive watershed management.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Solution Structure and Hydration Forces between Mica and Hydrophilic Versus Hydrophobic Surfaces

Solid-liquid interfaces are central to a range of interesting phenomena including catalysis, heterogeneous nucleation, water desalination, and biomolecular assembly. While three-dimensional Fast Force Mapping (3D FFM) has emerged as a technique for resolving interfacial solution structure at the molecular scale, key challenges for data interpretation persist, most notably regarding the influence of the probe on the measured structure. Using the mica-water system as a case study, we investigate the effect of hydrophilic and hydrophobic probes on interfacial solution structure measured by 3D FFM. Data from hydrophilic silicon-based probes are in good agreement with molecular dynamics simulations, wherein the innermost water molecules adsorb preferentially at the surface ditrigonal cavity sites followed by two subsequent hydration layers. In contrast, the hydrophobic carbon-based probes detect vertical oscillatory features, but do not show lateral patterning that matches the underlying mica lattice. At high ionic strength, up to six of these oscillatory features are observed extending 2 nm into the solution phase with an average spacing of 0.29 ± (0.04) nm. Further, we also determine that the repulsive hydration force between mica and the hydrophilic probe depends on the nature and concentration of ions in solution. Specifically, solutions with stronger ion-water and ion-ion interactions increase the interfacial viscosity, which results in a stronger repulsive hydration force as the probe approaches the surface. Based on these observations, we present a scheme for controlling the outcomes of particle attachment and aggregation by varying the solution conditions to tune the hydration force.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A Modularized Urban Scale Building Energy Modeling Framework Designed with An Open Mind

In recent years, physics-based building energy modeling (BEM) has started being used to evaluate the performance of buildings in the context of connected communities and on an urban scale to study their aggregated energy use, interactions, and impacts on the energy supply infrastructure and environment. The development of urban-scale BEM solutions needs extensive effort. Existing attempts tend to focus on different aspects of BEM on an urban scale, such as collecting as-built building data from different information sources, integrating geometry modeling with geographic information systems (GISs), representing operational and occupancy profiles, automating workflow, processing and visualizing the results, and conducting large-scale simulations. Urban-scale BEM development would benefit from multi-disciplinary research areas and from an open platform to adopt advancements on data sources and tools. For these purposes, this research proposes a modularized bottom-up model creation and simulation framework that is built on the state-of-the-art BEM tools and can accommodate different building stock data. This framework uses a standardized schema to describe building design and operational characteristics, and it can be instantiated from different building survey datasets with heterogeneous structures. The paper demonstrates how thousands of surveyed buildings from the 2012 U.S. Energy Information Administration’s Commercial Buildings Energy Consumption Survey (CBECS) were one-to-one converted to EnergyPlus models through the schema and the model generation process, then simulated with distributed computing, and their results are summarized.

Lei, Xuechen↗
DOE OSTI2022

Community Structure and Microbial Associations in Sediment-Free Methanotrophic Enrichment Cultures from a Marine Methane Seep

We report Syntrophic consortia of anaerobic methanotrophic archaea (ANME) and sulfate-reducing bacteria (SRB) consume large amounts of methane and serve as the foundational microorganisms in marine methane seeps. Despite their importance in the carbon cycle, research on the physiology of ANME-SRB consortia has been hampered by the slow growth and complex physicochemical environment the consortia inhabit. Here, we report successful sediment-free enrichment of ANME-SRB consortia from deep-sea methane seep sediments in the Santa Monica Basin, California. Anoxic Percoll density gradients and size-selective filtration were used to separate ANME-SRB consortia from sediment particles and single cells to accelerate the cultivation process. Over a 3-year period, a subset of the sediment-associated ANME and SRB lineages, predominantly comprised of ANME-2a/2b (“Candidatus Methanocomedenaceae”) and their syntrophic bacterial partners, SEEP-SRB1/2, adapted and grew under defined laboratory conditions. Metagenome-assembled genomes from several enrichments revealed that ANME-2a, SEEP-SRB1, and Methanococcoides in different enrichments from the same inoculum represented distinct species, whereas other coenriched microorganisms were closely related at the species level. This suggests that ANME, SRB, and Methanococcoides are more genetically diverse than other members in methane seeps. Flow cytometry sorting and sequencing of cell aggregates revealed that Methanococcoides, Anaerolineales, and SEEP-SRB1 were overrepresented in multiple ANME-2a cell aggregates relative to the bulk metagenomes, suggesting they were physically associated and possibly interacting. Overall, this study represents a successful case of selective cultivation of anaerobic slow-growing microorganisms from sediments based on their physical characteristics, introducing new opportunities for detailed genomic, physiological, biochemical, and ecological analyses. Biological anaerobic oxidation of methane (AOM) coupled with sulfate reduction represents a large methane sink in global ocean sediments. Methane consumption is carried out by syntrophic archaeal-bacterial consortia and fuels a unique ecosystem, yet the interactions in these slow-growing syntrophic consortia and with other associated community members remain poorly understood. The significance of this study is the establishment of sediment-free enrichment cultures of anaerobic methanotrophic archaea and sulfate-reducing bacteria performing AOM with sulfate using selective cultivation approaches based on size, density, and metabolism. By reconstructing microbial genomes and analyzing community composition of the enrichment cultures and cell aggregates, we shed light on the diversity of microorganisms physically associated with AOM consortia beyond the core syntrophic partners. These enrichment cultures offer simplified model systems to extend our understanding of the diversity of microbial interactions within marine methane seeps.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

A Pattern Language for High-Performance Computing Resilience

High-performance computing systems (HPC) provide powerful capabilities for modeling, simulation, and data analytics for a broad class of computational problems. They enable extreme performance of the order of quadrillion floating-point arithmetic calculations per second by aggregating the power of millions of compute, memory, networking and storage components. With the rapidly growing scale and complexity of HPC systems for achieving even greater performance, ensuring their reliable operation in the face of system degradations and failures is a critical challenge. System fault events often lead the scientific applications to produce incorrect results, or may even cause their untimely termination. The sheer number of components in modern extreme-scale HPC systems and the complex interactions and dependencies among the hardware and software components, the applications, and the physical environment makes the design of practical solutions that support fault resilience a complex undertaking. To manage this complexity, we developed a methodology for designing HPC resilience solutions using design patterns. We codified the well-known techniques for handling faults, errors and failures that have been devised, applied and improved upon over the past three decades in the form of design patterns. In this paper, we present a pattern language to enable a structured approach to the development of HPC resilience solutions. The pattern language reveals the relations among the resilience patterns and provides the means to explore alternative techniques for handling a specific fault model that may have different efficiency and complexity characteristics. Using the pattern language enables the design and implementation of comprehensive resilience solutions as a set of interconnected resilience patterns that can be instantiated across layers of the system stack.

Hukerikar, Saurabh↗
DOE OSTI2016

Rhodium pair-sites on magnesium oxide: Synthesis, characterization, and catalysis of ethylene hydrogenation

Supported rhodium acetate dimers were prepared by the reaction of Rh2(OAc)4 (OAc is acetate) with highly dehydroxylated MgO powder and characterized by extended X-ray absorption fine structure and infrared (IR) spectra, which show that the supported species were well represented as Rh2(OAc)3, with each Rh atom on average bonded to one oxygen atom of the MgO surface. Aberration-corrected scanning transmission electron microscopy gave images of Rh atoms in pairs on the MgO. The supported rhodium dimers were probed with a pulse of CO, and the IR spectra indicate a Rh(II) species with weakly bonded carbonyl ligands; the sharpness of the νCO band indicates highly uniform surface species. Further treatment in CO led to breakup of the rhodium dimers into mononuclear species; such fragmentation took place in other treatment gases as well, with the degree of fragmentation decreasing in the order CO > C2H4 > helium. The fragmentation is inferred on the basis of IR spectra to have proceeded through intermediate Rh2 species without acetate ligands. In contrast, rhodium dimers were reduced and not fragmented in the presence of H2 at 353 K, but at higher temperatures the rhodium aggregated to give larger clusters. The supported species catalyzed ethylene hydrogenation at 298 K and 1 bar at a H2 to ethylene molar ratio of 4; after 27 h of catalysis in a once-through flow reactor, acetate ligands were removed from the dimers, and some of them fragmented, as shown by IR spectroscopy. The intermediate dirhodium species without acetate ligands are two or three orders of magnitude more active as catalysts than the supported mononuclear rhodium species or those present predominantly as Rh2(OAc)3, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Impact of Catalyst Ink Dispersing Methodology on Fuel Cell Performance Using in-Situ X-ray Scattering

This work presents a study of the effects of ultrasonic dispersing methodology and time on catalyst agglomerate size in polymer electrolyte membrane fuel cell catalyst ink dispersions. Cathode catalyst inks were prepared and characterized to elucidate the influences of ultrasonic dispersing method and time on catalyst ink particle size and CCL electrochemical properties. In situ ultra-small-, small-, and wide-angle X-ray scattering analyses were used to study the impact of ultrasonication time and methodology on changes in the agglomerate, aggregate, and particle size and distribution during the dispersing process. Ex-situ transmission electron microscopy was also used to investigate the particle size of these inks. Fuel cell membrane electrode assemblies (MEAs) were prepared and tested to determine the influence of ink properties on CCL electrochemical properties, including the electrochemical active surface area, mass activity, H2/air polarization curves, and oxygen mass-transport resistances. It was found that a combination of brief tip sonication followed by bath sonication was most effective at breaking up agglomerates, leading to maximum catalyst activity and MEA performance. Extended tip sonication was found to be too aggressive and resulted in detachment of the platinum nanoparticles from the carbon black support, which decreased electrochemical surface area and MEA performance. Quantification of oxygen mass transport resistance showed that electrodes with large catalyst agglomerates due to insufficient sonication had a higher non-Fickian (pressure independent) than properly dispersed catalyst. Through correlation of the performance with catalyst particle size, the desired CCL structure was proposed, which will provide insight into dispersion strategies for lab-scale spray coating and other processing techniques, as well as for large-scale manufacturing.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2019

Governing Constraints of Chromium(VI) Formation from Chromium(III)-Bearing Minerals in Soils and Sediments

The potential for geogenic Cr(VI) contamination is vast, yet it is difficult to predict susceptible environments as groundwater Cr(VI) concentrations vary significantly, even within a given aquifer, due to physical and hydrologic heterogeneity. The physical structure of soils and sediments exerts a dominant control on Cr(VI) production by dictating the separation distance of reactive phases, the diffusion distance from Cr(VI) generation sites to advecting groundwater, and by influencing infiltration rates and porewater velocity. Here, we used a dual-pore domain model to investigate the relative control of these parameters on Cr(VI) production. The reaction distance between Cr(III)-bearing minerals and Mn oxides predominantly controls Cr(VI) export to advecting groundwater, while changes in diffusion distance between sites of Cr(VI) generation and advective flow channels generally have little impact on steady-state Cr(VI) concentrations. Changes in Cr(VI) diffusion distance can, however, increase the time required for groundwater Cr(VI) concentrations to reach a steady-state; thus, under fluctuating hydrologic and biogeochemical conditions, long diffusion distances still have the potential to suppress Cr(VI) supply to advecting water. Furthermore, we show that high porewater flow velocities effectively dilute Cr(VI) diffusing from soil/sediment aggregates, thus minimizing Cr(VI) concentrations relative to lower porewater velocities. The strong control that the physical/hydrologic parameters exert on Cr(VI) production appears to overwhelm the impact of Cr(III)-mineral solubility within soils and sediments.

Hausladen, Debra (ORCID:0000000342356294)↗
DOE OSTI2023

Amorphous 1-D nanowires of calcium phosphate/pyrophosphate: A demonstration of oriented self-growth of amorphous minerals

Amorphous inorganic solids are traditionally isotropic, thus, it is believed that they only grow in a non-preferential way without the assistance of regulators, leading to the morphologies of nanospheres or irregular aggregates of nanoparticles. However, in the presence of (ortho)phosphate (Pi) and pyrophosphate ions (PPi) which have synergistic roles in biomineralization, the highly elongated amorphous nanowires (denoted ACPPNs) form in a regulator-free aqueous solution (without templates, additives, organics, etc). Based on thorough characterization and tracking of the formation process (e.g., Cryo-TEM, spherical aberration correction high resolution TEM, solid state NMR, high energy resolution monochromated STEM-EELS), the microstructure and its preferential growth behavior are elucidated. In ACPPNs, amorphous calcium orthophosphate and amorphous calcium pyrophosphate are distributed at separated but close sites. The ACPPNs grow via either the preferential attachment of ~2 nm nanoclusters in a 1-dimension way, or the transformation of bigger nanoparticles, indicating an inherent driving force-governed process. Here, we propose that the anisotropy of ACPPNs microstructure, which is corroborated experimentally, causes their oriented growth. This study proves that, unlike the conventional view, amorphous minerals can form via oriented growth without external regulation, demonstrating a novel insight into the structures and growth behaviors of amorphous minerals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗