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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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DOE OSTI2022

Floating Island International PHASE I FINAL TECHNICAL REPORT (Advancing the Development of Floating Solar-Powered Nanobubble Aeration Systems for Use with Floating Treatment Wetlands in Natural and Man-Made Waterbodies)

More and more freshwater lakes are suffering from algae blooms, which deprive water of oxygen and lead to widespread loss of aquatic life and production of dangerous toxins. When oxygen is lacking, methane is generated in the sediments as algae is decomposed; it has been calculated that more than half of global methane emissions come from nutrient-impaired freshwater systems (Beaulieu, 2021). Nutrients, mainly from agricultural run-off, feed algae blooms and are exacerbated by warming related to climate change. Artificial aeration is frequently used to restore oxygen to a waterbody. But diffuser aeration is inefficient and expensive, needs on-site grid power, and is failing to keep pace with the demands of water as it gets warmer with climate change. In the last five years, nanobubble aeration has been introduced into freshwater applications and shows promise for rapidly increasing dissolved oxygen effectively throughout the water column. Nanobubbles deliver oxygen in bubbles that have no buoyancy, so they stay in water longer and release their oxygen more fully, compared to large bubbles that rise and burst at the surface. The prospect of this new technology answering the deficiencies of diffuser aeration drove us to initiate the current project. During our Phase I period, we have successfully tested a nanobubble aeration system that can super-saturate oxygen levels. It is operated on solar power, and both the nanobubbler and solar array are mounted on a proprietary floating island platform, that also performs biological nutrient recycling. A rudimentary system was assembled and tested on a 6.5-acre research lake at our headquarters in Montana, where it was subjected to a summer drought that reduced water levels significantly, periods of severe cold in winter, and spring conditions that included heavy rainfall and violent thunderstorms. Our twice-weekly sampling throughout the project showed that dissolved oxygen levels rose rapidly and were maintained throughout winter and spring, well into June. The nanobubbler was able to run on solar power for long periods. Methane levels were tested periodically and found to decrease as oxygen increased. The nanobubbles appeared to have no adverse impact on fish or other aquatic life exposed to them. The stability of the installation survived the weather conditions. The many problems we encountered taught us what we need to improve in the next iteration. Towards the end of our Phase I, we were awarded a supplementary state grant that enabled us to acquire a new nanobubble system for testing that runs on DC, is extremely efficient and has few moving parts. We plan to team this with low-profile solar panels, lithium batteries and a controller that provides real-time data. The ultimate goal of this project is to commercialize an affordable and scalable lake management system that will oxygenate water from the surface down to the sludge. It will enliven fisheries, prevent toxic algae blooms and – most importantly for the fate of our planet - inhibit the production and release of methane from the sediments. We anticipate that as carbon credits expand to include methane, the cost of remediating waterbodies that produce methane will be offset. We firmly believe that this is a practical technology that works and will make a big difference when fully implemented.

14 SOLAR ENERGY↗
NASA NTRS2012

Burning Questions in Gravity-Dependent Combustion Science

Building upon a long history of spaceflight and ground based research, NASA's Combustion Science program has accumulated a significant body of accomplishments on the ISS. Historically, NASAs low-gravity combustion research program has sought: to provide a more complete understanding of the fundamental controlling processes in combustion by identifying simpler one-dimensional systems to eliminate the complex interactions between the buoyant flow and the energy feedback to the reaction zone to provide realistic simulation of the fire risk in manned spacecraft and to enable practical simulation of the gravitational environment experienced by reacting systems in future spacecraft. Over the past two decades, low-gravity combustion research has focused primarily on increasing our understanding of fundamental combustion processes (e.g. droplet combustion, soot, flame spread, smoldering, and gas-jet flames). This research program was highly successful and was aided by synergistic programs in Europe and in Japan. Overall improvements were made in our ability to model droplet combustion in spray combustors (e.g. jet engines), predict flame spread, predict soot production, and detect and prevent spacecraft fires. These results provided a unique dataset that supports both an active research discipline and also spacecraft fire safety for current and future spacecraft. These experiments have been conducted using the Combustion Integrated Rack (CIR), the Microgravity Science Glovebox and the Express Rack. In this paper, we provide an overview of the earlier space shuttle experiments, the recent ISS combustion experiments in addition to the studies planned for the future. Experiments in combustion include topics such as droplet combustion, gaseous diffusion flames, solid fuels, premixed flame studies, fire safety, and super critical oxidation processes.

Urban, David↗
DOE OSTI2026

High-Resolution South American Wind Resource Data Downscaled with Generative Machine Learning Conditioned on Near-Surface Observations

High-resolution historical wind data was developed for the entirety of South America using the innovative Super-Resolution for Renewable Resource Data (sup3r) machine learning framework. The publicly available Sup3rWind South America dataset represents a significant advancement in wind resource data generation, leveraging generative machine learning conditioned on near-surface observations from the Meteorological Assimilation Data Ingest System (MADIS) to efficiently and accurately downscale coarse reanalysis data from the European Centre for Medium-Range Weather Forecasts (ERA5). This approach produces fine-scale, spatially and temporally coherent wind and meteorological fields hundreds of times more computationally efficient than traditional numerical weather modeling methods, enabling access to high-fidelity wind information across both continental and offshore regions. Sup3rWind South America builds on the earlier Sup3rWind Ukraine dataset through improvements in model architecture and outputs conditioned on near-surface observation inputs. As with the Ukraine data release, this dataset includes wind speed, wind direction, temperature, relative humidity, and pressure at a horizontal resolution of ~2 km, representing a 15x spatial enhancement relative to the 31 km ERA5 grid. Wind speed and direction are provided at 5-minute resolution, a 12x temporal refinement compared to the hourly ERA5 data, while temperature, relative humidity, and pressure remain at hourly resolution. The data covers all years from 2005 to 2024. Before downscaling, ERA5 inputs were bias-corrected using long-term monthly means and a limited number of quality-controlled observations to align large-scale statistics with regional conditions. The resulting dataset is the first publicly available high-resolution timeseries wind record that provides full spatial coverage of South America. Model validation demonstrates strong agreement with observations across several statistical metrics, consistent with other state-of-the-art high-resolution wind resource datasets. The potential applications of Sup3rWind South America span renewable energy resource assessment, energy system modeling, and grid resilience analysis. The 20-year record and high spatial and temporal resolution support accurate estimation of long-term energy yield and the economic feasibility of potential wind development sites. Continuous coverage across both continental and offshore regions enables comprehensive site prospecting within exclusive economic zones. The 2 km, 5-minute resolution data provide the spatial and temporal variability required for power system simulation, operational planning, and regional risk assessments.

17 WIND ENERGY↗
NASA NTRS2011

External Tank Program - Legacy of Success

The largest single element of Space Shuttle is the External Tank (ET), which serves as the structural backbone of the vehicle during ascent and provides liquid propellants to the Orbiter s three Main Engines. The ET absorbs most of the seven million pounds of thrust exerted by the Solid Rocket Boosters and Main Engines. The design evolved through several block changes, reducing weight each time. Because the tank flies to orbital velocity with the Space Shuttle Orbiter, minimization of weight is mandatory, to maximize payload performance. The initial configuration, the standard weight tank, weighed 76,000 pounds and was an aluminum 2219 structure. The light weight tank weighed 66,000 pounds and flew 86 missions. The super light weight tank weighed 58,500 pounds and was primarily an aluminum-lithium structure. The final configuration and low weight enabled system level performance sufficient for assembly of the International Space Station in a high inclination orbit, vital for international cooperation. Another significant challenge was the minimization of ice formation on the cryogenic tanks. This was essential due to the system configuration and the choice of ceramic thermal protection system materials on the Orbiter. Ice would have been a major debris hazard. Spray on foam insulation materials served multiple functions including thermal insulation, conditioning of cryogenic propellants, and thermal protection for the tank structure during ascent and entry. The tank is large, and unique manufacturing facilities, tooling, and handling, and transportation operations were developed. Weld processes and tooling evolved with the design as it matured through several block changes. Non Destructive Evaluation methods were used to assure integrity of welds and thermal protection system materials. The aluminum-lithium alloy was used near the end of the program and weld processes and weld repair techniques had to be refined. Development and implementation of friction stir welding was a substantial technology development incorporated during the Program. Automated thermal protection system application processes were developed for the majority of the tank surface. Material obsolescence was an issue throughout the multi-decade program. Process controls were implemented to assure cleanliness in the production environment, to control contaminants, and to preclude corrosion. Each tank was accepted via rigorous inspections, including non-destructive evaluation techniques, proof testing, and all systems testing. In the post STS-107 era, the project focused on ascent debris risk reduction. This was accomplished via stringent process controls, post flight assessment using substantially improved imagery, and selective redesigns. These efforts were supported with a number of test programs to simulate combined environments. The debris risk was reduced by two orders of magnitude. During this time a major natural disaster was overcome when hurricane Katrina damaged the manufacturing facility. Numerous lessons from these efforts, the manufacturing and material processing issues, the key design features, and evolution of the design will be discussed.

Pilet, Jeffery C.↗
DOE OSTI2024

Dynamic Binary Complexes (DBC) as Super-Adjustable Viscosity Modifiers for Hydraulic Fracturing Fluids

In the preceding project year two, we refined three DBC formulations from a selection of over 50 different chemistries. The optimization study primarily encompassed testing for (i) reversibility extent, (ii) performance in the presence of chemical additives, (iii) adhesion and friction behavior during displacement in wellbores and pipelines, (iv) corrosion protection performance, and (v) injection performance with model fracture systems at the laboratory scale. Highly promising results obtained from all these tests signify the significant potential of DBCs in enhancing hydrocarbon recovery from unconventional reservoirs. The primary activities in the third project year included publishing experimental findings across multiple articles and conducting outreach initiatives. Throughout the year, we undertook tasks such as replicating experimental results, further optimizing various formulations and their associated experimental sets, and conducting additional tests to address missing components based on reviewer feedback and suggestions. We also explored the surfactant and friction-reduction aspects of selected formulations through drag reduction tests. In addition, we constructed an improved fracturing performance setup and performed flow injection tests. The specific DBC formulations focused on during this project period were A8/B1, A12/B5, and A10/B12. We also obtained results for additional DBC formulations and a select few commercial fracturing fluids for the purpose of comparison. Within the project's scope, we aim to enhance the experimental findings with the development of various models. The first two years focused on two key aspects: (i) the creation of a high-fidelity hydraulic fracturing model for non-Newtonian fluids to gain insights into the implementation of DBC fluids in fracking environments, and (ii) the development of a multiphase flow simulator for estimating total production, fluid saturation in the reservoir, and the creation of a fracture propagation model and kinetic Monte Carlo (kMC) models for diverse applications. In the third year, we delved into the fundamental nanostructural properties of DBCs, exploring aspects such as material chemistry, pH tunability, and control of DBC formation and stability. Subsequently, in the extension year, we conducted a systematic investigation of various building blocks containing primary, secondary, and tertiary amine functional groups to understand their impact on rheological and viscoelastic properties. Furthermore, we explored a Dissipative Particle Dynamics (DPD) model to simulate self-assembly processes with precision, creating a high-fidelity representation of relevant nanostructures. The tasks performed this year with the significant results obtained have been discussed in Section 2.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2005

Artificial Neural Network Test Support Development for the Space Shuttle PRCS Thrusters

A significant anomaly, Fuel Valve Pilot Seal Extrusion, is affecting the Shuttle Primary Reaction Control System (PRCS) Thrusters, and has caused 79 to fail. To help address this problem, a Shuttle PRCS Thruster Process Evaluation Team (TPET) was formed. The White Sands Test Facility (WSTF) and Boeing members of the TPET have identified many discrete valve current trace characteristics that are predictive of the problem. However, these are difficult and time consuming to identify and trend by manual analysis. Based on this exhaustive analysis over months, 22 thrusters previously delivered by the Depot were identified as high risk for flight failures. Although these had only recently been installed, they had to be removed from Shuttles OV103 and OV104 for reprocessing, by directive of the Shuttle Project Office. The resulting impact of the thruster removal, replacement, and valve replacement was significant (months of work and hundreds of thousands of dollars). Much of this could have been saved had the proposed Neural Network (NN) tool described in this paper been in place. In addition to the significant benefits to the Shuttle indicated above, the development and implementation of this type of testing will be the genesis for potential Quality improvements across many areas of WSTF test data analysis and will be shared with other NASA centers. Future tests can be designed to incorporate engineering experience via Artificial Neural Nets (ANN) into depot level acceptance of hardware. Additionally, results were shared with a NASA Engineering and Safety Center (NESC) Super Problem Response Team (SPRT). There was extensive interest voiced among many different personnel from several centers. There are potential spin-offs of this effort that can be directly applied to other data acquisition systems as well as vehicle health management for current and future flight vehicles.

Lehr, Mark E.↗
DOE OSTI2024

Sodium-Cooled Fast Reactor Reference Plant Model

This report details the progress of Idaho National Laboratory (INL) in creating a reference plant multiphysics model for the Advanced Burner Test Reactor (ABTR). This model was developed under Task 13 of the U.S. Nuclear Regulatory Commission project “Development and Modeling Support for Advanced Non-Light Water Reactors,” and is an extension of the reference plant model developed in Task 4b, which was improved upon in the following ways. (1) The discrete ordinates method was used in lieu of the super-homogenization (SPH)-corrected diffusion approximation in order to better capture the anisotropic scattering contribution and the neutron leakage change due to thermal expansion. (2) The novel neutronic spatial discretization approach, termed the ring-heterogeneous (RH) approximation, was conceptualized and introduced to capture the differential expansion of the materials in the core. This new technique proved capable of preserving fission rates and maintaining the eigenvalue within 2.5% and 266 pcm with 9 neutron energy groups, respectively. Separating the different materials in the core enables the differential expansion of materials to be explicitly accounted for, eliminating the need for problem-specific cross-section functionalization techniques. (3) The SAM model for the core and system thermal-hydraulics analysis was updated to include 61 channels instead of just four representative ones. This enables users to obtain improved spatial resolution for sodium temperature and density scalar fields. (4) All the mesh files were created via the Multiphysics Object-Oriented Simulation Environment (MOOSE) Reactor module, eliminating all reliance on external tools for mesh creation. (5) Finally, the fuel axial expansion now leverages the HT9 and UPuZr material properties that have been validated against experimental data. The reference plant model was used to perform a full-core unprotected loss of flow (ULOF) transient calculation, including neutronics, thermal and mechanical feedback mechanisms. Future work will be devoted to further enhancements of the model. Potential improvements to the model include the addition of the control rod driveline expansion feedback and the upgrading of the support plate model so as to explicitly include 3D effects. Additionally, a Nuclear Energy Advanced Modeling and Simulation funded parallel effort has completely automated the creation of the ring-heterogeneous (RH) mesh from the fully heterogeneous (FH) geometry, thus maximizing user friendliness for the sodium fast reactor sodium-cooled fast reactor (SFR) workflow and will be incorporated in future work.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2018

Radiation Crosslinking of Modifying Super Absorbent (Polyacrylamide/Gelatin) Hydrogel as Fertilizers Carrier and Soil Conditioner

A novel approach is developed for preparing a highly porous super absorbent hydrogel (SAH). Synthetic and natural hydrogel based acrylamide (Am) and gelatin (G) were polymerized and crosslinked by gamma radiation. Three hydrogels compositions have been prepared in weight ratio 1:2, 1.5:1.5 and 2:1 (wt:wt) for 30% PAAM/G and exposed to gamma radiation at dose of 30 kGy. The effect of chemical modifications on increasing the swelling power of polyacrylamide gelatin (PAAM/G) has been evaluated. The alkaline hydrolysis of PAAM/G hydrogel with concentrated NaOH converts amid groups CONH{sub 2} to carboxylic groups COONa. The modified hydrogels will take the codes PAAM-COOH/G, PAAM-COONa/G and PAAM-COOK/G that dramatically increased the degree of swelling from 220 to 720 (g/g). Furthermore, studies on the slow release ability of three kinds of fertilizer (K, P and urea) loaded on modified PAAM-COOH/G and evaluated the ability of SAH hydrogels to absorb and then gradually release water and fertilizer. A mathematical model for fertilizer release from PAAM-COOK/G was applied to calculate the diffusion coefficient D. The main aim of this article is performed the effect of soil amendment with PAAM-COOK/G on eliminating water stress was tested for bean plant (Vicia faba) irrigation cycles in drought-prone environments. The growth of bean plant was monitored by measuring the highest and size of leaves and bean seed. The effect of water stress was monitored also, by measuring the intensity of chlorophyll for both SAH and control soil. The results indicated that the chemical modification of (PAAM/G) into (PAAM-COOK/G) could greatly improve water absorbency. The experimental data indicated that the SAH has a positive effect to use as fertilizers carrier and soil conditioner.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Adoption of High Performance Computational (HPC) Modeling Software for Widespread Use in the Manufacture of Welded Structures

This report summarizes the final product developed for the US DOE Small Business Innovation Research (SBIR) Phase II grant made to Engineering Mechanics Corporation of Columbus (Emc 2 ) between April 16, 2014 and August 31, 2016 titled ‘Adoption of High Performance Computational (HPC) Modeling Software for Widespread Use in the Manufacture of Welded Structures’. Many US companies have moved fabrication and production facilities off shore because of cheaper labor costs. A key aspect in bringing these jobs back to the US is the use of technology to render US-made fabrications more cost-efficient overall with higher quality. One significant advantage that has emerged in the US over the last two decades is the use of virtual design for fabrication of small and large structures in weld fabrication industries. Industries that use virtual design and analysis tools have reduced material part size, developed environmentally-friendly fabrication processes, improved product quality and performance, and reduced manufacturing costs. Indeed, Caterpillar Inc. (CAT), one of the partners in this effort, continues to have a large fabrication presence in the US because of the use of weld fabrication modeling to optimize fabrications by controlling weld residual stresses and distortions and improving fatigue, corrosion, and fracture performance. This report describes Emc 2 ’s DOE SBIR Phase II final results to extend an existing, state-of-the-art software code, Virtual Fabrication Technology (VFT®), currently used to design and model large welded structures prior to fabrication - to a broader range of products with widespread applications for small and medium-sized enterprises (SMEs). VFT® helps control distortion, can minimize and/or control residual stresses, control welding microstructure, and pre-determine welding parameters such as weld-sequencing, pre-bending, thermal-tensioning, etc. VFT® uses material properties, consumable properties, etc. as inputs. Through VFT®, manufacturing companies can avoid costly design changes after fabrication. This leads to the concept of joint design/fabrication where these important disciplines are intimately linked to minimize fabrication costs. Finally service performance (such as fatigue, corrosion, and fracture/damage) can be improved using this product. Emc 2 ’s DOE SBIR Phase II effort successfully adapted VFT® to perform efficiently in an HPC environment independent of commercial software on a platform to permit easy and cost effective access to the code. This provides the key for SMEs to access this sophisticated and proven methodology that is quick, accurate, cost effective and available “on-demand” to address weld-simulation and fabrication problems prior to manufacture. In addition, other organizations, such as Government agencies and large companies, may have a need for spot use of such a tool. The open source code, WARP3D, a high performance finite element code used in fracture and damage assessment of structures, was significantly modified so computational weld problems can be solved efficiently on multiple processors and threads with VFT®. The thermal solver for VFT®, based on a series of closed form solution approximations, was extensively enhanced for solution on multiple processors greatly increasing overall speed. In addition, the graphical user interface (GUI) was re-written to permit SMEs access to an HPC environment at the Ohio Super Computer Center (OSC) to integrate these solutions with WARP3D. The GUI is used to define all weld pass descriptions, number of passes, material properties, consumable properties, weld speed, etc. for the structure to be modeled. The GUI was enhanced to make it more user-friendly so that non-experts can perform weld modeling. Finally, an extensive outreach program to market this capability to fabrication companies was performed. This access will permit SMEs to perform weld modeling to improve their competitiveness at a reasonable cost.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS2002

"We Freeze to Please": A History of NASA's Icing Research Tunnel and the Quest for Flight Safety

The formation of ice on wings and other control surfaces of airplanes is one of the oldest and most vexing problems that aircraft engineers and scientists continue to face. While no easy, comprehensive answers exist, the staff at NASAs Icing Research Tunnel (IRT) at the Glenn Research Center in Cleveland has done pioneering work to make flight safer for experimental, commercial, and military customers. The National Advisory Committee for Aeronautics (NACA) initiated government research on aircraft icing in the 1930s at its Langley facility in Virginia. Icing research shifted to the NACA's Cleveland facility in the 1940s. Initially there was little focus on icing at either location, as these facilities were more concerned with aerodynamics and engine development. With several high-profile fatal crashes of air mail carriers, however, the NACA soon realized the need for a leading research facility devoted to icing prevention and removal. The IRT began operation in 1944 and, despite renovations and periodic attempts to shut it down, has continued to function productively for almost 60 years. In part because icing has proved so problematic over time, IRT researchers have been unusually open-minded in experimenting with a wide variety of substances, devices, and techniques. Early icing prevention experiments involved grease, pumping hot engine exhaust onto the wings, glycerin soap, mechanical and inflatable "boots," and even corn syrup. The IRT staff also looked abroad for ideas and later tried a German and Soviet technique of electromagnetism, to no avail. More recently, European polymer fluids have been more promising. The IRT even periodically had "amateur nights" in which a dentist's coating for children's teeth proved unequal to the demands of super-cooled water droplets blown at 100 miles per hour. Despite many research dead-ends, IRT researchers have achieved great success over the years. They have developed important computer models, such as the LEWICE software, and made significant contributions to prevent ice buildup on turbine-powered commercial aircraft, helicopters, and military planes.

Leary, William M.↗
DOE OSTI2015

Novel phase of carbon, ferromagnetism, and conversion into diamond

We report the discovery of a new phase of carbon (referred to as Q-carbon) and address fundamental issues related to direct conversion of carbon into diamond at ambient temperatures and pressures in air without any need for catalyst and presence of hydrogen. The Q-carbon is formed as result of quenching from super undercooled state by using high-power nanosecond laser pulses. We discuss the equilibrium phase diagram (P vs. T) of carbon and show that by rapid quenching kinetics can shift thermodynamic graphite/diamond/liquid carbon triple point from 5000 K/12 GPa to super undercooled carbon at atmospheric pressure in air. It is shown that nanosecond laser heating of diamond-like amorphous carbon on sapphire, glass, and polymer substrates can be confined to melt carbon in a super undercooled state. By quenching the carbon from the super undercooled state, we have created a new state of carbon (Q-carbon) from which nanodiamond, microdiamond, microneedles, and single-crystal thin films are formed depending upon the nucleation and growth times allowed for diamond formation. The Q-carbon quenched from liquid is a new state of solid carbon with a higher mass density than amorphous carbon and a mixture of mostly fourfold sp{sup 3} (75%–85%) with the rest being threefold sp{sup 2} bonded carbon (with distinct entropy). It is expected to have new and improved mechanical hardness, electrical conductivity, chemical, and physical properties, including room-temperature ferromagnetism (RTFM) and enhanced field emission. Here we present interesting results on RTFM, enhanced electrical conductivity and surface potential of Q-carbon to emphasize its unique properties. The Q-carbon exhibits robust bulk ferromagnetism with estimated Curie temperature of about 500 K and saturation magnetization value of 20 emu g{sup −1}. From the Q-carbon, diamond phase is nucleated and a variety of micro- and nanostructures and large-area single-crystal diamond sheets are grown by allowing growth times as needed. Subsequent laser pulses can be used to grow nanodiamond into microdiamond and nucleate other nanostructures of diamond on the top of existing microdiamond and create novel nanostructured materials. The microstructural details provide insights into the mechanism of formation of nanodiamond, microdiamond, nanoneedles, microneedles, and single-crystal thin films. This process allows carbon-to-diamond conversion and formation of useful nanostructures and microstructures at ambient temperatures in air at atmospheric pressure on practical and heat-sensitive substrates in a controlled way without need for any catalysts and hydrogen to stabilize sp{sup 3} bonding for diamond formation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Hydroporphyrin-Doped Near-Infrared-Emitting Polymer Dots for Cellular Fluorescence Imaging

We report Near-infrared (NIR) fluorescent semiconductor polymer dots (Pdots) have shown great potential for fluorescence imaging due to their exceptional chemical and photophysical properties. This paper describes the synthesis of NIR emitting Pdots with great control and tunability of emission peak wavelength. The Pdots were prepared by doping poly [(9,9-dioctylfluorenyl-2,7-diyl)-altco-(1,4-benzo-(2,1’,3)-thiadiazole)] (PFBT), a semiconducting polymer commonly used as a host polymer in luminescent Pdots, with a series of chlorins and bacteriochlorins with varying functional groups. Chlorins and bacteriochlorins are ideal dopants due to their high hydrophobicity, which precludes their use as molecular probes in aqueous biological media but on the other hand prevents their leakage when doped into Pdots. Additionally, chlorins and bacteriochlorins have narrow deep-red to NIR emission bands and the wide array of synthetic modifications available for modifying their molecular structure enables tuning their emission predictably and systematically. Transmission electron microscopy (TEM) and dynamic light scattering (DLS) measurements show the chlorin and bacteriochlorin-doped Pdots to be nearly spherical with an average diameter of 46±12 nm. Efficient energy transfer between PFBT and the doped chlorins or bacteriochlorins decreases the PFBT donor emission to near baseline level and increases the emission of the doped dyes that serve as acceptors. The chlorin and bacteriochlorindoped Pdots show narrow emission bands ranging from 640 nm to 820 nm depending on the doped dye. The paper demonstrates the utility of the systematic chlorin and bacteriochlorin synthesis approach by preparing Pdots of varying emission peak wavelength, utilizing them to visualize multiple targets using wide field fluorescence microscopy, binding them to secondary antibodies, and determining the binding of secondary antibody-conjugated Pdots to primary antibody-labeled receptors in plant cells. Additionally, the chlorin and bacteriochlorin doped Pdots show a blinking behavior that could enable their use in super resolution imaging methods like STORM.

13C-NMR↗
DOE OSTI2020

Distonic radical anion species in cysteine oxidation processes

Oxidation of cysteine residues constitutes an important regulatory mechanism in the function of biological systems. Much of this behavior is controlled by the specific chemical properties of the thiol side-chain group, where reac-tions with reactive oxygen species take place. Herein, we in-vestigated the entire cysteine oxidation cycle Cys-SH ? Cys-SOnH (n = 1, 2, 3) using cryogenic negative ion photoelectron spectroscopy and quantum-chemical calculations. The conven-tional view on the first reversible oxidation step (n = 1) is as-sociated with sulfinate species. Yet our results indicate that an alternative option exists in the form of novel distonic radical anion •OS-CH2CH(NH2)-COO- with an unpaired electron on the thiol group and excess negative charge on the carboxylate. Higher order oxidation states (n = 2, 3) are thought to be asso-ciated with irreversible oxidative damage, and our results show that excess negative charge in those cases migrates to -SOn- group. Furthermore, these species are stable towards 1e oxidation, as opposed to the n = 1 case that undergoes intra-molecular proton transfer. The molecular level insights report-ed in this work provide direct spectroscopic evidences towards unique chemical versatility of Cys-sulfenic acid (Cys-SOH) in post-translational modifications of protein systems. This research was supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences (X.-B. W. and M. V.) and was performed at the EMSL, a national scientific user facility sponsored by DOE's Office of Biological and Environmental Research and located at the Pacific Northwest National Laboratory. Z. B. Q. acknowledges additional support from the National Natural Science Foundation of China (Grant No. 21873003 and 21503003) and the Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase) (Grant No. U1501501) and Super Computation of Shenzhen.

Qin, Zhengbo↗
NASA NTRS2018

Design and Development of a Laboratory-Scale Ice Adhesion Testing Device

When an aircraft traverses through clouds containing supercooled water droplets, in-flight icing can occur that negatively affects vehicle performance by increasing weight and drag leading to loss of lift. Super-cooled water droplets present in clouds that impact vehicle surfaces can lead to inflight icing any time during the year.1 Most events occur at temperatures ranging from 0 to -20degC. Ice generated on the aircraft can vary between clear/glaze, rime, and mixed (Fig. 1) depending on air temperature (-5 to -20degC), liquid water content (0.3-0.6 g/m3), and droplet size (median volumetric diameter of 15-40 μm). Current strategies to remove ice are based on active technologies such as pneumatic boots, heated surfaces, and deicing agents (i.e., ethylene- and propylene-based glycols). The latter have potential environmental concerns. A passive approach to mitigate accreting ice that is actively being investigated are protective coatings. An ice mitigating coating could potentially be used as a stand-alone material, but more likely in combination with an active approach. In the latter scenario, potential reduction in power consumption by the active approach may be realized. To determine the ice adhesion strength of impact ice that is representative of the aircraft environment is not a trivial matter. Test methods utilizing slowly formed ice (i.e., freezer ice) do not accurately simulate this environment. Likewise, some testing methodologies involve sample relocation from the icing environment to the test chamber that can result in thermal shock to the sample, thus affecting the results. The Adverse Environment Rotor Test Stand (AERTS) located at Pennsylvania State University (PSU) has been demonstrated to simulate impact icing conditions within the icing envelope for the determination of ice adhesion shear strength (IASS) without removal/relocation of the sample.2 Due to the confidence in results obtained from AERTS, this instrument is in high demand and requires a significant amount of lead time and capital investment to obtain IASS results. As a solution for quickly and economically screening coatings in a controlled manner under impact icing conditions, a laboratory-scale ice adhesion test and dead blades were then removed from the rotor/blade assembly to obtain the final mass. The IASS of the live blade was determined from the difference in mass (before and after testing) of the live and dead blades, the ice shed area, and the rpm of the shed event. The same live blade sample was tested in triplicate at all three test temperatures. Surface roughness was determined using a Bruker Dektak XT Stylus Profilometer. Measurements were conducted using a 12.5 μm tip at a vertical range of 65.5 μm with an applied force of 3 mg. Data were collected over a 1.0 mm length at a resolution of 0.056 μm/point. Five single line scans at different locations were collected and processed using a two-point leveling subtraction. The resultant Ra (arithmetic roughness) and Rq (root mean square roughness) average values were calculated.

Smith, Joseph G., Jr.↗
NASA NTRS2015

Super Ball Bot - Structures for Planetary Landing and Exploration, NIAC Phase 2 Final Report

Small, light-weight and low-cost missions will become increasingly important to NASA's exploration goals. Ideally teams of small, collapsible, light weight robots, will be conveniently packed during launch and would reliably separate and unpack at their destination. Such robots will allow rapid, reliable in-situ exploration of hazardous destination such as Titan, where imprecise terrain knowledge and unstable precipitation cycles make single-robot exploration problematic. Unfortunately landing lightweight conventional robots is difficult with current technology. Current robot designs are delicate, requiring a complex combination of devices such as parachutes, retrorockets and impact balloons to minimize impact forces and to place a robot in a proper orientation. Instead we are developing a radically different robot based on a "tensegrity" structure and built purely with tensile and compression elements. Such robots can be both a landing and a mobility platform allowing for dramatically simpler mission profile and reduced costs. These multi-purpose robots can be light-weight, compactly stored and deployed, absorb strong impacts, are redundant against single-point failures, can recover from different landing orientations and can provide surface mobility. These properties allow for unique mission profiles that can be carried out with low cost and high reliability and which minimizes the inefficient dependance on "use once and discard" mass associated with traditional landing systems. We believe tensegrity robot technology can play a critical role in future planetary exploration.

Tensegrity↗
DOE OSTI2016

Feasibility Studies on a Hexagonal-Lattice Core for a World-Class Cold Neutron Source

Cold neutrons have kinetic energies less than 5 meV and wavelengths greater than 4 Α. They can be transported over tens of meters through super-reflecting neutron guides with minimal losses. Cold neutrons are used to investigate the structure of larger molecular systems such as biological materials, polymers and aggregates, due to their preferential interaction with light elements and general ignorance towards heavy ones. Intense beams of cold neutrons are obtained from slowing down a source of thermal energy neutrons - which may be from either a research reactor or spallation neutron source - through some cryogenic moderator such as liquid hydrogen or deuterium. The present reactor at the NIST Center for Neutron Research (NCNR) - NBSR - is such a cold neutron source (CNS) facility which provides cold neutron beams for over 2,000 scientists performing various experiments annually. Feasibility studies on a replacement reactor for the NBSR are underway at NCNR with the primary purpose of optimized cold neutron production. Low enriched uranium (LEU) fuel is required for the new reactor to conform to nuclear non-proliferation agreements. The low thermal power rate of 20 MW is taken as a priority with a fuel cycle length designated as 30 days. A horizontal split compact core with a large D{sub 2}O reflector tank is currently proposed and studied, with the expectation of achieving much better cold neutron performance than the present NIST reactor (NBSR). A preliminary core design has been completed using MCNP6 modeling and simulation. The physics performance characteristics of the proposed new core indicate that the new design is competitive with the most notable existing advanced cold neutron sources. In previous studies, only rectangular shaped fuel elements were considered because they have similar external dimensions as the NBSR fuel elements. However, from a compact core standpoint, a square lattice is not the most effective geometry for a tight configuration. Moreover, the previous studies also showed that the square lattice of the fuel elements left little room to accommodate vertical insertion blade-type control elements. As a result, all control blades had to reside in the D{sub 2}O reflector, which made the design cumbersome (in that case the control blades must penetrate the reflector tank) and neutronically uneconomical. In this summary, a preliminary feasibility study on a hexagonal core lattice is performed to render an alternative geometry for the new reactor (HEX core) to provide sufficient space for the control elements. The identical LEU fuel (U{sub 3}Si{sub 2}/Al) with U-235 enrichment 19.75% is used in the new design. The maximum thermal power and fuel management scheme remain the same as the previous investigations (three 30-day cycled batches for each batch of three fuel elements). The horizontal split compact core concept is also applied in the hexagonal lattice core design, with the objective of creating maximum thermal flux traps between the split core halves. A detailed description of the model for the hexagonal lattice core is presented in the following section. The HEX core design achieves a number of successes over the previous split-core design. Given that much of the motivation of this work was based on implementation of control blades into a concept which lacked them, it is notable that neutron economy was well-preserved in the process of achieving conservatively effective reactivity control; start-up k{sub eff} was in fact increased by 0.23% and peak thermal flux increased by ∼25%. A useful metric in determining the efficacy of resources towards creating an environment for the production of cold neutrons - dubbed the 'quality factor' (QF) - is the ratio of peak thermal neutron flux in a system to the total thermal power produced. Because HEX core's objectives are very focused in comparison to existing research reactors, it is fitting to pursue a design which out-performs all others in terms of some specific performance metric, namely this QF term. While HFIR remains the greatest cold neutron source in the world, it does so through use of HEU fuel (which will be replaced with LEU in the near future), and suffers a greater level of fast neutron contamination that is expected from the HEX design. The new core design achieves these successes due to the hexagonal lattice fuel arrangement, a 13.5% reduction in cladding mass, and a 13.1% reduction in fuel element volume. In spite of a 5.5% reduction in fuel mass, no compromises in reactor performance were noted. Provided the favorable characteristics shown of the control blade design, refueling intervals longer than the prescribed 30 days may be considered. It can be speculated that with these quantitative benefits, the overall capital and continuous costs of the HEX core design will be less than the previously proposed split-core concept.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2026

Co-Design of Charge Transport Superhighways to Connect Catalytic Sites in Soft Photoelectrochemical Systems

Efficient photon-to-electron-to-molecule conversion requires multi-length scale control over charge transport pathways, where electronic charges are delivered to catalytic sites under high mass transport flux. A fundamental question is how can we co-design charge transport pathways to promote efficient charge transfer to/from catalytic sites in complex three-dimensional architectures? Soft conducting polymer systems offer exceptional promise to provide three-dimensional charge transport networks, where electrolyte (ion and solvent) can interdiffuse to promote long-lived charge carriers and the molecular nature allows for strategic synthetic design of catalytic sites. Herein we combine theoretical and experimental approaches to investigate the earliest stages of photoelectrochemical deposition of near-surface catalytic sites (Pt) on soft bulk heterojunction polymeric semiconductors composed of a prototype donor (PTB7-Th) and a prototype acceptor (N2200) as a model system towards better understanding molecular catalyst-polymer site interactions. We focus initially on photoelectrochemical deposition of low Pt loadings, nanoparticle sizes (formed by progressive nucleation) below 20 nm, for both density functional theory (DFT) modeling studies and for spectroscopic characterization using surface-sensitive X-ray and UV-photoemission (XPS/UPS). DFT modeling of “n-type” N2200 slabs reveal for the first time that sulfur atoms in the thiophene units serve as the lowest-energy adsorption sites for single Pt atoms, while larger Pt clusters engage more complexly with both thiophene and naphthalene diimide (NDI) core sites. Changes in chemical composition observed by X-ray photoelectron spectroscopy (XPS) support the DFT predictions, and the angle-resolved measurements reveal that Pt nucleation initiates at subsurface sites which appear to be localized active domains that promote charge transport/transfer and enable vertical growth toward the surface. These results suggest that light-activated Pt nanoparticle deposition decorates energetically distinct sites, where photoactivity is dictated by the local energetics of those sites, and the fact that they represent the termini of charge transport “super-highways” – a small percentage of the total volume of the donor/acceptor polymeric active layer which carries most of the photocurrent generated during both Pt deposition and photoelectrochemical HER. We posit that these initial studies provide a foundational strategy for design of catalytic sites in the near surface regions of complex polymeric materials and advancing soft semiconductor-based photoelectrochemical systems. Achieving a nanometer-scale understanding of catalyst deposition and the impact of local composition and energetics on that placement, should ultimately provide the design guidelines (co-design) for a broad array of catalysts at sites that optimize that efficiency and maximize platform durability.

14 SOLAR ENERGY↗
NASA NTRS1999

Time Temperature-Precipitation Behavior in An Al-Cu-Li Alloy 2195

Al-Cu-Li alloy 2195, with its combination of good cryogenic properties, low density, and high modulus, has been selected by NASA to be the main structural alloy of the Super Light Weight Tank (SLWT) for the Space Shuttle. Alloy 2195 is strengthened by an aging treatment that precipitates a particular precipitate, labeled as T1(Al2CuLi). Other phases, such as GP zone, (theta)', (theta)", theta, (delta)', S' are also present in this alloy when artificially aged. Cryogenic strength and fracture toughness are critical to the -SLWT application, since the SLWT will house liquid oxygen and hydrogen. Motivation for the Time-Temperature-Precipitation (TTP) study at lower temperature (lower than 350 F) comes in part from a recent study by Chen, The study found that the cryogenic fracture toughness of alloy 2195 is greatly influenced by the phases present in the matrix and subgrain boundaries. Therefore, the understanding of TTP behavior can help develop a guideline to select appropriate heat treatment conditions for the desirable applications. The study of TTP behavior at higher temperature (400 to 1000 F) was prompted by the fact that the SLWT requires a welded construction. Heat conduction from the weld pool affects the microstructure in the heat-affected zone (HAZ), which leads to changes in the mechanical properties. Furthermore, the SLWT may need repair welding for more than one time and any additional thermal cycles will increase precipitate instability and promote phase transformation. As a result considerable changes in HAZ microstructure and mechanical properties are expected during the construction of the SLWT. Therefore, the TTP diagrams can serve to understand the thermal history of the alloy by analyzing the welded microstructure. In the case welding, the effects of thermal cycles on the microstructure and mechanical properties can be predicted with the aid of the TTP diagrams. The 2195 alloy (nominally Al + 4 pct Cu + 1 pct Li + 0.3 pct Ag + 0.3 pct Mg + 0.1 pct Zr) used in this study was received in the form of 1.7 inch thick rolled plates. In brief goal of this study is to develop TTR diagram for the solutiontreated and stretched alloy 2195 from which the precipitation sequence at any service or aging conditions can be preducted.A subgrain boundary TTR diagram is also presented since precipitations at subgrain boundary can control and/or modify a wide veriety of material properties, such as cryogenic fracture toughness.

Chen, P. S.↗