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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Molecular-scale Understanding of Selective Oxidative Transformations of Alcohols Promoted by Au and Au-based Alloys

This project developed a molecular-scale mechanistic framework for complex selective oxidation of alcohols and amines on O-covered Au and Ag-Au alloys that guides the design of selective and energy efficient processes. Our work has led to the discovery of new classes of reactions. We have also bridged a wide range of pressures and materials complexity by demonstrating catalytic activity using nanoporous Au catalysts. The selective oxidation of alcohols with each other and with other reactants, such as CO or amines, were focused on in this work because it is a key technology for large-scale chemical synthesis. Theory and experiment were combined to understand selective oxidation reactions on Au. Significant accomplishments are: (i) development of molecular-scale mechanisms for selective alcohol oxidation over Au surfaces; (ii) discovery of two new classes of reactions on O/Au—amide synthesis from amines and aldehydes and carbonylation of alcohols; and, (iii) demonstration that the mechanisms derived from our fundamental work predict the conditions for efficient catalysis using nanoporous Au catalysts under flow conditions at atmospheric pressure. This work has made an unprecedented connection between fundamental surface science studies and their implementation under catalytic conditions. This research fits squarely in the DOE-BES mission articulated in several BES Basic Research Needs (BRN) reports. “Catalysis for Energy” emphasizes the need to fabricate, design, characterize, and assemble new structures, including nanoscale alloys, and to understand and model their chemical behavior for energy-related applications. Our studies of nanoporous materials also exploit unique mesoscale phenomena to address complex energy-related issues (http://www.meso2012.com/).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS2016

[EC5-Space Suit Assembly Team- Internship]

There were three main projects in this internship. The first pertained to the Bearing Dust Cycle Test, in particular automating the test to allow for easier administration. The second concerned modifying the communication system setup in the Z2 suit, where speakers and mics were adjusted to allow for more space in the helmet. And finally, the last project concerned the tensile strength testing of fabrics deemed as candidates for space suit materials and desired to be sent off for radiation testing. The major duties here are split up between the major projects detailed above. For the Bearing Dust Cycle Test, the first objective was to find a way to automate administration of the test, as the previous version was long and tedious to perform. In order to do this, it was necessary to introduce additional electronics and perform programming to control the automation. Once this was done, it would be necessary to update documents concerning the test setup, procedure, and potential hazards. Finally, I was tasked with running tests using the new system to confirm system performance. For the Z2 communication system modifications, it was necessary to investigate alternative speakers and microphones which may have better performance than those currently used in the suit. Further, new speaker and microphone positions needed to be identified to keep them out of the way of the suit user. Once this was done, appropriate hardware (such as speaker or microphone cases and holders) could be prototyped and fabricated. For the suit material strength testing, the first task was to gather and document various test fabrics to identify the best suit material candidates. Then, it was needed to prepare samples for testing to establish baseline measurements and specify a testing procedure. Once the data was fully collected, additional test samples would be prepared and sent off-site to undergo irradiation before being tested again to observe changes in strength performance. For the Bearing Dust Cycle Test, automation was achieved through use of a servo motor and code written in LabVIEW. With this a small electrical servo controller was constructed and added to the system. For the Z2 communication modifications speaker cases were developed and printed, and new speakers and mics were selected. This allowed us to move the speakers and mics to locations to remain out of the suit users way. For the suit material strength testing, five material candidates were identified and test samples were created. These samples underwent testing, and baseline test results were gathered, though these results are currently being investigated for accuracy. The main process efficiency developed during the course of this internship comes from automation of the Bearing Dust Cycle Test. In particular, many hours of human involvement and precise operation are replaced with a simple motor setup. Thus it is no longer required to man the test, saving valuable employee time. This internship has confirmed a few things for me, namely that I both want to work as an engineer for an aerospace firm and that in particular I want to work for the Johnson Space Center. I am also confirmed in my desire to work with electronics, though I was surprised to enjoy prototyping 3D CAD design as much as I did. Therefore, I will make an effort to build my skills in this area so that I can continue to design mechanical models. In fact, I found the process of hands-on prototyping to be perhaps the most fun aspect of my time working here. This internship has also furthered my excitement for continual education, and I will hopefully be pursuing a masters in my field in the near future.

Maicke, Andrew↗
DOE OSTI2023

Scalable Graph Analytics and HPC Operational Enhancement: Parallel Computing and ML/DL Innovations

Parallel computing plays a pivotal role in the efficient processing of large-scale graphs. Complex network analysis stands as a capti- vating research frontier, holding promise across diverse scientific domains such as sociology, biology, online media, and recommenda- tion systems. In this era, Machine Learning (ML) and Deep Learning (DL) have emerged as indispensable tools, underpinning remarkable technological achievements. Within this dynamic landscape, my research revolves around advancing parallel algorithms tailored for large-scale graph operations. To achieve this, I harness the power of cutting-edge technologies including OpenMP, MPI, HIP, and CUDA, on the High-Performance Computing (HPC) platforms to unlock optimal performance. I also apply ML/DL techniques to HPC operational data, to streamline the monitoring and maintenance of supercomputers, alleviating the complexities associated with their upkeep and enhancing user support. My research echoes the syn- ergy between parallel computing, large-scale graph analysis, and ML/DL, improving computational efficiency and user experience.

Sattar, Naw Safrin↗
DOE OSTI2012

A Practical Approach to a Closed Nuclear Fuel Cycle and Sustained Nuclear Energy - 12383

Recent systems analysis studies at Oak Ridge National Laboratory (ORNL) have shown that sufficient information is available from previous research and development (R and D), industrial experience, and current studies to make rational decisions on a practical approach to a closed nuclear fuel cycle in the United States. These studies show that a near-term decision is needed to recycle used nuclear fuel (UNF) in the United States, to encourage public recognition that a practical solution to disposal of nuclear energy wastes, primarily UNF, is achievable, and to ensure a focus on essential near-term actions and future R and D. Recognition of the importance of time factors is essential, including the multi-decade time period required to implement industrial-scale fuel recycle at the capacity needed, and the effects of radioactive decay on proliferation resistance, recycling complexity, radioactive emissions, and high-level-waste storage, disposal form development, and eventual emplacement in a geologic repository. Analysis of time factors led to identification of the benefits of processing older fuel and an 'optimum decay storage time'. Further benefits of focused R and D can ensure more complete recycling of UNF components and minimize wastes requiring disposal. Analysis of recycling costs and nonproliferation requirements, which are often cited as reasons for delaying a decision to recycle, shows that (1) the differences in costs of nuclear energy with open or closed fuel cycles are insignificant and (2) nonproliferation requirements can be met by a combination of 'safeguards-by-design' co-location of back-end fuel cycle facilities, and applied engineered safeguards and monitoring. The study shows why different methods of separating and recycling used fuel components do not have a significant effect on nonproliferation requirements and can be selected on other bases, such as process efficiency, maturity, and cost-effectiveness. Finally, the study concludes that continued storage of UNF without a decision to recycle is not a solution to the problem of nuclear waste disposal, but can be a deterrent to public confidence in nuclear energy. In summary, our studies have shown, in contrast to findings of the more prominent studies, that today we do have sufficient knowledge to make informed choices for the values and essential methods of UNF recycling, based on previous research, industrial experience, and current analyses. We have shown the significant importance of time factors, including the benefits of an optimum decay storage time on deploying effective nonproliferation safeguards, enabling reduced recycling complexity and environmental emissions, and optimizing waste management and disposal. Together with the multi-decade time required to implement industrial-scale UNF recycle at the capacity needed to match generation rate, our conclusion is that a near-term decision to recycle as many UNF components as possible is vitally needed. Further indecision and procrastination can lead to a loss of public confidence and favorable perception of nuclear energy. With no near-term decision, the path forward for UNF disposal will remain uncertain, with many diverse technologies being considered and no possible focus on a practical solution to the problem. However, a near-term decision to recycle UNF fuel and to take advantage of processing UNF and surface storing HLW, together with development and incorporation of more-complete recycling of UNF components, can provide the focus needed for a practical solution to the problem of nuclear waste disposal. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Co-synthesis of Hydrogen and High-Value Carbon Products from Methane Pyrolysis

The ARPA-E Methane Pyrolysis Project successfully developed a scalable technology for hydrogen production with low-CO x emission through methane pyrolysis, co-producing high-value carbon nanotubes (CNTs). The project focused on optimizing reactor design, enhancing catalyst performance, and assessing techno-economic feasibility to create a commercially viable and environmentally sustainable process. The fluidized bed reactor achieved over 90% methane (CH 4 ) conversion by using a 5% CO 2 co-feed, which stabilizes carbon yields and minimizes catalyst deactivation. This setup allowed for continuous operation across ten cycles, each consisting of a 14-minute pyrolysis phase followed by a 10-minute dislodging phase to remove a fraction of the accumulated carbon, resulting in stable performance and high-quality CNT production. In parallel, monolith reactors coated with Fe demonstrated a sustained methane conversion of 73% while producing CNTs with high crystallinity. Although promising for continuous operation, monolith reactors face challenges in coating durability and scalability, highlighting areas for further optimization in commercial applications. Catalyst formulation played a key role in enhancing process efficiency. The core catalyst used was 5%Fe/Al 2 O 3 (wt%), optimized through wet impregnation, which improved CNT morphology, yielding longer and more uniform CNTs. The catalyst's performance was further enhanced by adding promoters: 2.5 wt% Ni increased methane conversion close to the thermodynamic limit, while 2.5 wt% Mn improved CNT alignment and crystallinity, and 1.5 wt% NaCl boosted CNT morphology but slightly lowered methane conversion. These adjustments allowed the reactor to maintain high methane conversion while producing high-quality CNTs, enabling stable performance over multiple cycles. To address carbon buildup and ensure uninterrupted operation, a pneumatic conveying tube was implemented for effective carbon dislodging in the fluidized bed configuration. CO 2 and H 2 O co-feeds were also introduced to enhance carbon removal, with CO 2 boosting CNT yield by approximately 15%. This setup enabled stable reactor operation across multiple cycles, preventing clogging and minimizing catalyst wear, making the process suitable for industrial scaling. Techno-economic analysis (TEA) projected hydrogen production costs between $\$$1.00 and $\$$1.64 per kilogram, with CNT values assumed at $\$$375/ton and $\$$100/ton. The life cycle assessment showed that CO 2 emissions could be as low as 0.64 kg CO 2 e/kg H 2 at 95% methane conversion assuming an electricity input of 50 kg CO 2 e/MWh. Even at 50% methane conversion, emissions remained below 1 kg CO 2 e/kg H 2 , demonstrating the process's low-emission potential and making it a viable alternative to traditional steam methane reforming. Overall, the results from this project demonstrate the feasibility of a pyrolysis process where carbon is continuously removed from the catalyst surface and hydrogen is continuously produced until a catalyst regeneration step is required to fully clean the catalyst surface and renew catalyst performance. Major open challenges are related to avoiding the loss of catalyst material in the dislodged carbon during fluidized bed conditions, since our best result demonstrated a carbon purity of ~70 wt. % (rest being iron and alumina). A monolith reactor was used to favor dislodgement of carbon compared to fluidized bed conditions but our results do not demonstrate an advantage of the monolith configuration. Catalyst performance was similar to fluidized bed conditions with slower deactivation rates overall, but we could not observe carbon dislodging in any of the tens of experiments that were run at Stanford. Our results show that the most relevant areas of improvement are related to the fundamental understanding of the iron-carbon interface for dislodging, and the development of catalyst that can produce CNTs via a base-growth mechanism such that catalyst is not lost in the dislodgement steps. The final report documents all findings and methodologies in detail, providing a valuable resource for the scientific community. By building on these results, researchers can further advance methane pyrolysis technology, moving toward a more sustainable, scalable pathway for hydrogen production. This work lays the foundation for future research and commercial efforts to reduce emissions in hydrogen production while generating valuable carbon products.

08 HYDROGEN↗
DOE OSTI2026

Development of Industrial Scale Rare Earth Master Alloys from Their Native Oxides for Magnet Production

The objective of the project is to develop an energy-efficient, reduced cost, and single-step critical metal oxide reduction and alloying methodology for the production of NdFeB and SmCo magnets to facilitate the establishment of a sustainable domestic critical materials supply chain. The method consists of an immiscible molten salt flux layer and a higher density molten metal alloy pool (FeB or Co). The rare earth (RE) oxide and a reductant are added to the molten salt layer, where the reductant first strips the oxygen from the rare earth oxide. Subsequently, the separated RE metal diffuses into the molten metal pool below, creating a RE-saturated master alloy. Towards this end, thermodynamic calculations of the reactions between RE oxides, metallic reducing agent, and molten salt bath chemistry have been performed, and the ideal feeds and conditions for extraction and diffusion to produce master alloys were established. Small-scale and scaled experimentation was performed to validate and optimize the feasibility of viable reactions, temperatures, and process conditions with regards to yield, composition, and process efficiency. Finally, full-scale experiments for the production of NdFeB and SmCo magnets were performed, and their performance characteristics were established.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Defining the Minimal Set of Microbial Genes Required for Valorization of Lignin Biomass (Final Report)

Project Goals: Lignin is the second most abundant biopolymer on earth and represents a critically underutilized biomass resource for hydrocarbon feedstocks. Despite substantial effort, there is still no efficient process to convert lignin to useable carbon-based platform chemicals and materials. The goal of this project is identify a minimal set of microbial enzymes necessary for lignin breakdown and sufficient for the synthesis of valuable chemical intermediates from lignin isolated as a byproduct of lignocellulosic ethanol production. These genes will be then used to engineer functional whole cell biocatalysts for tunable lignin metabolism. To date, although a number of enzymes have been associated with lignin degradation, most have been tested in isolation (as individual enzymes) and on drastically different substrates -- often dyes that are not related to lignin. In contrast, lignin utilization in nature likely occurs by microbial consortia with multiple enzymes acting synergistically. We propose to examine two separate stages of lignin breakdown carried out by the microbes that do it best: (1) early breakdown of native polymeric lignin into soluble fragments by a set of sequenced wood-rotting fungal species, and (2) downstream metabolism of these soluble lignin fragments to useful chemical intermediates by a panel of sequenced soil saprophytes. Our approach involves testing sets of genes that will be assayed combinatorially in the context of a heterologous expression host. The resulting engineered strains will be systematically assayed using soluble lignin fragments, synthetic defined polymeric lignin, and finally lignin directly sourced from lignocellulosic processing streams. In addition to resulting in a functional whole cell biocatalyst for lignin utilization, we anticipate that this approach will allow us to address key unanswered questions about lignin metabolism in nature, including: (1) Why does the Trametes versicolor genome contain 25 different class II peroxidases? (2) What is the role of laccases in lignin metabolism? Why do some aggressive lignin degraders have many laccases (e.g. >7 in T. versicolor) while others have none (e.g. P. chrysosporium)? (3) How is peroxide provided in a controlled manner to drive peroxidase activity without causing the enzyme inhibition that is so often observed in vitro? (4) What strategies do microbial lignin degraders use to avoid the problem of repolymerization during active lignin degradation? and (5) Can microbial lignin metabolism be diverted for high level production of defined aromatics? A final critical question is whether combining key minimal sets of enzymes from a wide range of organisms will result in engineered strains capable of highly efficient, streamlined pathways for lignin utilization that can be tuned for a specific carbon output. This effort will leverage DOE investments in microbial genome sequencing, and secure a critical channel for lignin biomass utilization that will also help to render lignocellulosic a viable feedstock for the production of renewable liquid biofuels.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Process intensification education contributes to sustainable development goals. Part 1

In 2015 all the United Nations (UN) member states adopted 17 sustainable development goals (UN-SDG) as part of the 2030 Agenda, which is a 15-year plan to meet ambitious targets to eradicate poverty, protect the environment, and improve the quality of life around the world. Although the global community has progressed, the pace of implementation must accelerate to reach the UN-SDG time-line. For this to happen, professionals, institutions, companies, governments and the general public must become cognizant of the challenges that our world faces and the potential technological solutions at hand, including those provided by chemical engineering. Process intensification (PI) is a recent engineering approach with demonstrated potential to significantly improve process efficiency and safety while reducing cost. It offers opportunities for attaining the UN-SDG goals in a cost-effective and timely manner. However, the pedagogical tools to educate undergraduate, graduate students, and professionals active in the field of PI lack clarity and focus. This paper sets out the state-of-the-art, main discussion points and guidelines for enhanced PI teaching, deliberated by experts in PI with either an academic or industrial background, as well as representatives from government and specialists in pedagogy gathered at the Lorentz Center (Leiden, The Netherlands) in June 2019 with the aim of uniting the efforts on education in PI and produce guidelines. In this Part 1, we discuss the societal and industrial needs for an educational strategy in the framework of PI. The terminology and background information on PI, as it relates to educational implementation in industry and academia, are provided as a preamble to Part 2, which presents practical examples that will help educating on Process Intensification.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Prairie Island Nuclear Station Spent Filter Processing for Direct Disposal - 12333

This paper will discuss WMG's filter processing experience within the commercial nuclear power industry, specifically recent experience processing high activity spent filters generated by Xcel Energy's Prairie Island Nuclear Station (Prairie Island), located in Welch, MN. WMG processed for disposal eighty-four 55-gallon drums filled with varying types of high activity spent filters. The scope of work involved characterization, packaging plan development, transport to the WMG's Off-Site Processing location, shredding the filter contents of each drum, cement solidifying the shredded filter material, and finally shipping the solidified container of shredded filter material to Clive, Utah where the container was presented to EnergySolutions Disposal site for disposal in their Containerised Waste Facility. This sequence of events presented in this paper took place a total of nine (9) times over a period of four weeks. All 1294 filters were successfully solidified into nine (9) -WMG 142 steel liners, and each was successfully disposed of as Class A Waste at EnergySolutions Disposal Site in Clive, Utah. Prairie Island's waste material was unique in that all its filters were packaged in 55-gallon drums; and since the station packaged its filters in drums it was much easier to develop packaging plans for such a large volume of legacy filters. For this author, having over 20-years of waste management experiences, storing and shipping waste material in 55-gallon drums is not immediately thought of as a highly efficient method of managing its waste material. However, Prairie Island's use of 55-gallon drums to store and package its filters provided a significant advantage. Drums could be mixed and matched to provide the most efficient processing method while still meeting the Waste Class A limits required for disposal. (author)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Colloidal Behavior of Plutonium Oxide in Concentrated Electrolyte Solutions

The Hanford Site in Washington State manages legacy high-level radioactive waste streams that display major chemistry and engineering challenges, including the high salt levels and pH values that correspond to conditions under which many classical concepts describing chemical reactivity cannot be applied. One particular challenge that needs to be tackled at Hanford is that Pu concentrations, [Pu], in the soluble phases of the tank wastes are higher than expected based on the solubility of crystalline PuO2, which is widely accepted to be caused by the formation of PuO2 colloid, consisting of nano- to submicron-sized particles (PuO2 NPs). Fundamental research underpinning the behavior of PuO2 NPs under conditions not only relevant to the Hanford tank waste but at high ionic strength in general is needed to reliably predict the chemical reactivity of PuO2 NPs and develop engineering solutions to safely and efficiently process high-level radioactive waste into forms suitable for long-term storage. In this work, we study the behavior of PuO2 NPs (particle size ~100 nm) under high ionic strength conditions by reacting it with highly concentrated (up to 5 M) salt solutions. We explore different electrolyte compositions to elucidate the impact of different anions (NO3-, Cl-, ClO4-, SO42-, C2O42-, CO32-) on the stability of PuO2 NP in the acidic and alkaline pH regime. PuO2 NP aggregation and precipitation as function electrolyte concentration is tracked by a combination of liquid scintillation counting, dynamic light scattering for determination of particle size distributions, and zeta potentials as a proxy for particle charge. At acidic pH, electrolytes containing non-coordinating anions, such as NaNO3, NaCl, and NaClO4 mostly stabilize PuO2 NPs over a large electrolyte concentration range, showing only subtle differences in their reactivity. Other electrolyte anions show a more pronounced effect on the PuO2 NP stability: SO42-, binds directly to the particles’ surface, reverses the particle charge, and precipitates the PuO2 NPs efficiently even at intermediate sulfate concentrations (>0.1 M). In contrast, C2O42- is found to lead to high [Pu] in solution, in the milli-molar range, even at mildly acidic pH (~4). Thermodynamic modeling of the dissolved Pu concentrations using PHREEQC is unable to predict the observed [Pu] in the acidic pH regime, supporting the influence of colloids in maintaining elevated [Pu]. It is noteworthy that the current thermodynamic databases do not include constants for colloidal Pu phases and cannot accurately predict many of the high ionic strength solutions relevant to this work. The mechanisms and models responsible for these observations will need further investigation in the future. At high pH values (~12), PuO2 NPs exhibits classical sol-gel chemistry, meaning that upon destabilization of the colloidal sol, for example by addition of concentrated NaOH, highly porous and viscid PuO2 coagulates are formed that consist of a three-dimensional network likely held together by physical interactions. The PuO2 NP coagulate shows no significant reversibility of the aggregation when contacted with concentrated brines; however, PuO2 NPs can be efficiently resuspended in solution by addition of diluted electrolytes, alkaline solutions containing high amounts of carbonate, or simple addition of water. Especially carbonate is shown to stabilize PuO2 NPs in solution at high pH, characterized by stable colloidal suspensions that are resistant against sedimentation during centrifugation. Thermodynamic modeling of the carbonate system was able to predict an increasing dissolved Pu concentration with increasing carbonate concentration. However, the model was profoundly sensitive to the fixed redox potential and does not include any thermodynamic constants for colloidal Pu species.

Neumann, Julia↗
NASA NTRS2023

New Retropropulsion Concept with NTAC Power for Mars Entry

Since the initial deployments of probes, orbiters, and rovers on Mars, there have been many ideas and concepts on how to perform an entry, descent, and landing (EDL) process efficiently and safely through the Martian atmosphere to place payloads onto the surface of Mars. Among the missions sent to perform EDL on Mars, only roughly sixty percent of the missions have been successful. The 5 minutes to 20 minutes of communication gap due to long-range telecommunications to Earth, described as seven minutes of terror, add to the complexity of EDL missions to Mars. As the payloads have become larger, the method of EDL has become more complex. To place an automobile-size science rover on the Martian surface requires the use of retrorockets mounted on a Sky Crane during the final subsonic stage of EDL. Larger payloads will require more propellant and more and/or larger retropropulsion engines during the earlier supersonic stage of EDL. The Sky Crane concept may not be scalable for these larger payloads and during supersonic flight; hence, new approaches are sought. A new power technology invented at NASA called Nuclear Thermionic Avalanche Cell (NTAC) may offer an additional solution. Powered by NTAC, the newly invented retropropulsion concept would ingest carbon dioxide gas, heat it up and blast it out as a new feature of the EDL process. NTAC would be reusable as a primary power source for payloads such as excavators, three-dimensional (3D) printers, or mobile equipment for mining, construction, and additive manufacturing tasks. Since NTAC would need to be landed with its host payload or as a standalone power package, assessing its ability to assist in its own EDL seems reasonable. The purpose of this Technical Memorandum (TM) is to examine the performance of NTAC in the context of EDL at Mars for motivating studies for integrating NTAC into future Mars mission architectures.

Mars entry↗
DOE OSTI2022

A separations and purification process for improving yields and meeting fuel contaminant specifications for high-octane gasoline produced from dimethyl-ether over a Cu/BEA catalyst

In this work, we have been developing a three-step conversion of biomass-derived syngas to methanol to dimethyl-ether (DME) to non-aromatic hydrocarbons for use as high-octane gasoline and sustainable aviation fuel. This process produces branched alkanes from DME using a Cu/BEA catalyst and is a promising alternative to other syngas conversion processes such as Fischer-Tropsch to linear alkanes and traditional ZSM-5 catalyzed methanol to aromatic gasoline. In this short article we describe some advances in our understanding related to separations and purification via the use of more detailed experimental speciation in an updated process model involving multiple phase equilibrium-based separation steps. Primary modeled reactor outlet constituents (and weight %) are: C3 and lighter hydrocarbon gases (11.1%), C4s (54.5%), H 2 (1.2%), CO 2 (2.9%), water (5.0%), unreacted DME (16.5%), methanol (2.3%), and C5+ hydrocarbons (6.4%). DME (the primary reactant) and H 2 recycle and reuse are important for the overall process efficiency, and the recycle of C4s is important to increase the C5+ yield via reactivation and homologation. Thus H 2 , C4s, and DME are targeted for recycle, while methanol and water need to be removed from the product to conform with fuel specifications. Model predictions from Aspen Plus using the NRTL-RK property method indicate a fuel composition with C5+ content of 97.1 wt%, with minor constituents: 2.4 wt% C4s, 0.3 wt% methanol, 0.1 wt% DME, 0.03 wt% water, and 0.01 wt% C3s. These ranges of minor components conform with fuel quality requirements, and the modeled product is amenable for unconstrained blending to boost gasoline octane ratings.

09 BIOMASS FUELS↗
DOE OSTI2017

Base-pair opening dynamics of the microRNA precursor pri-miR156a affect temperature-responsive flowering in Arabidopsis

Internal and environmental cues, including ambient temperature changes, regulate the timing of flowering in plants. Arabidopsis miR156 represses flowering and plays an important role in the regulation of temperature-responsive flowering. However, the molecular basis of miR156 processing at lower temperatures remains largely unknown. Here, we performed nuclear magnetic resonance studies to investigate the base-pair opening dynamics of model RNAs at 16 °C and investigated the in vivo effects of the mutant RNAs on temperature-responsive flowering. The A9C and A10CG mutations in the B5 bulge of the lower stem of pri-miR156a stabilized the C15∙G98 and U16∙A97 base-pairs at the cleavage site of pri-miR156a at 16 °C. Consistent with this, production of mature miR156 was severely affected in plants overexpressing the A9C and A10CG constructs and these plants exhibited almost no delay in flowering at 16 °C. The A10G and A9AC mutations did not strongly affect C15∙G98 and U16∙A97 base-pairs at 16 °C, and plants overexpressing A10G and A9AC mutants of miR156 produced more mature miR156 than plants overexpressing the A9C and A10CG mutants and showed a strong delay in flowering at 16 °C. Interestingly, the A9AC mutation had distinct effects on the opening dynamics of the C15∙G98 and U16∙A97 base-pairs between 16 °C and 23 °C, and plants expressing the A9AC mutant miR156 showed only a moderate delay in flowering at 16 °C. Based on these results, we propose that fine-tuning of the base-pair stability at the cleavage site is essential for efficient processing of pri-miR156a at a low temperature and for reduced flowering sensitivity to ambient temperature changes. - Highlights: • A mutation in pri-miR156a B5 affected base-pairing stability at the cleavage site. • Mutations in the B5 bulge increased base-pair stabilities and decreased miR156. • The A9AC mutation affected opening dynamics between 16 and 23 °C. • Cleavage site base-pair stabilities reflected miR156 levels and flowering time.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Advanced Manufacturing for Thermal and Environmental Control Systems: Achieving National Energy Goals

This project was part of a regional initiative in the five counties of Central New York (CNY) that received funding from the U.S. Department of Energy (DOE) and four other federal agencies through the 2012 Advanced Manufacturing Jobs and Innovation Accelerator Challenge (AMJIAC). The CNY initiative was focused on cultivating the emergent regional cluster in “Advanced Manufacturing for Thermal and Environmental Control (AM-TEC).” As one component of the CNY AM-TEC initiative, the DOE-funded project supported five research & development seed projects that strategically targeted: 1) needs and opportunities of CNY AM-TEC companies, and 2) the goal of DOE’s Advanced Manufacturing Office (AMO) to reduce energy consumption by 50% across product life-cycles over 10 years. The project also sought to fulfill the AMO mission of developing and demonstrating new, energy-efficient processing and materials technologies at a scale adequate to prove their value to manufacturers and spur investment. The five seed projects demonstrated technologies and processes that can reduce energy intensity and improve production as well as use less energy throughout their lifecycles. The project was conducted over three years in two 18-month budget periods. During the first budget period, two projects proposed in the original AMJAIC application were successfully completed: Seed Project 1 focused on saving energy in heat transfer processes via development of nano structured surfaces to significantly increase heat flux; Seed Project 2 addressed saving energy in data centers via subzero cooling of the computing processors. Also during the first budget period, a process was developed and executed to select a second round of seed projects via a competitive request for proposals from regional companies and university collaborators. Applicants were encouraged to form industry-academic partnerships to leverage experience and resources of public and private sectors in the CNY region. Proposals were evaluated by a national panel of experts. Three projects were selected for awards and were completed successfully during the second budget period: Seed Project 3 focused on enabling self-powered furnaces to permit residents to shelter in place during power outages; Seed Project 4 addressed development of a novel method of controlling air conditioning systems that could enable flexible load matching in market segments not possible with existing technologies; and Seed Project 5 focused on the creation of smarter occupancy sensors to enable effective highly localized demand based ventilation.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2012

Bioinformatics resource manager v2.3: an integrated software environment for systems biology with microRNA and cross-species analysis tools

Background: MicroRNAs (miRNAs) are noncoding RNAs that direct post-transcriptional regulation of protein coding genes. Recent studies have shown miRNAs are important for controlling many biological processes, including nervous system development, and are highly conserved across species. Given their importance, computational tools are necessary for analysis, interpretation and integration of high-throughput (HTP) miRNA data in an increasing number of model species. The Bioinformatics Resource Manager (BRM) v2.3 is a software environment for data management, mining, integration and functional annotation of HTP biological data. In this study, we report recent updates to BRM for miRNA data analysis and cross-species comparisons across datasets. Results: BRM v2.3 has the capability to query predicted miRNA targets from multiple databases, retrieve potential regulatory miRNAs for known genes, integrate experimentally derived miRNA and mRNA datasets, perform ortholog mapping across species, and retrieve annotation and cross-reference identifiers for an expanded number of species. Here we use BRM to show that developmental exposure of zebrafish to 30 uM nicotine from 6–48 hours post fertilization (hpf) results in behavioral hyperactivity in larval zebrafish and alteration of putative miRNA gene targets in whole embryos at developmental stages that encompass early neurogenesis. We show typical workflows for using BRM to integrate experimental zebrafish miRNA and mRNA microarray datasets with example retrievals for zebrafish, including pathway annotation and mapping to human ortholog. Functional analysis of differentially regulated (p<0.05) gene targets in BRM indicates that nicotine exposure disrupts genes involved in neurogenesis, possibly through misregulation of nicotine-sensitive miRNAs. Conclusions: BRM provides the ability to mine complex data for identification of candidate miRNAs or pathways that drive phenotypic outcome and, therefore, is a useful hypothesis generation tool for systems biology. The miRNA workflow in BRM allows for efficient processing of multiple miRNA and mRNA datasets in a single software environment with the added capability to interact with public data sources and visual analytic tools for HTP data analysis at a systems level. BRM is developed using Java™ and other open-source technologies for free distribution (http://www.sysbio.org/dataresources/brm.stm).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

The Data Transfer Kit: A geometric rendezvous-based tool for multiphysics data transfer

The Data Transfer Kit (DTK) is a software library designed to provide parallel data transfer services for arbitrary physics components based on the concept of geometric rendezvous. The rendezvous algorithm provides a means to geometrically correlate two geometric domains that may be arbitrarily decomposed in a parallel simulation. By repartitioning both domains such that they have the same geometric domain on each parallel process, efficient and load balanced search operations and data transfer can be performed at a desirable algorithmic time complexity with low communication overhead relative to other types of mapping algorithms. With the increased development efforts in multiphysics simulation and other multiple mesh and geometry problems, generating parallel topology maps for transferring fields and other data between geometric domains is a common operation. The algorithms used to generate parallel topology maps based on the concept of geometric rendezvous as implemented in DTK are described with an example using a conjugate heat transfer calculation and thermal coupling with a neutronics code. In addition, we provide the results of initial scaling studies performed on the Jaguar Cray XK6 system at Oak Ridge National Laboratory for a worse-case-scenario problem in terms of algorithmic complexity that shows good scaling on 0(1 x 104) cores for topology map generation and excellent scaling on 0(1 x 105) cores for the data transfer operation with meshes of O(1 x 109) elements. (authors)

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

WETO Software Stack Best Practices

Wind energy researchers typically share one key characteristic: a passion for increasing wind energy in the global energy mix. The U.S. Department of Energy (DOE) supports this mission in a number of ways including allocating funding directly to various aspects of wind energy research through the Office of Energy Efficiency and Renewable Energy (EERE) via the Wind Energy Technologies Office (WETO). While the traditional output of research is academic publication, software development efforts are increasingly a major focus. Software tools in the research environment allow researchers to describe an idea and quickly increase the scope and scale as they study it further. As a product of research, these tools represent a direct pipeline from researcher to industry practitioners since they are the implementation of ideas described in academic publications. Given this vital role in wind energy research and commercial development, the broad research software portfolio supported by WETO must maintain a minimum level of quality to support the wind energy field in the growing transition to renewable energy. This report outlines a series o f best practices to be adopted by all WETO-supported software projects, as well as expectations that the communities interacting with these projects should have of the developers and tools themselves. Wind energy research software has a unique standing in the field of scientific software. The stakeholders are varied with a subset being: (1) DOE EERE leadership, (2) DOE WETO leadership and program managers, (3) National lab leadership, (4) Associated project principle investigators, (5) Research software engineers, (6) Wind energy researchers in academia (including graduate students, post docs, and national lab staff), (7) Industry researchers and practitioners, (8) Commercial software developers, and (9) The general public interested in wind energy. These software are typically the end-user of other generic software libraries, so the funding cycles are often tied to applied research rather than the development of the software itself. Since the developers are also wind energy researchers, these tools are typically designed in a way that closely resembles the application in which they're used. Additionally, the expertise and incentives for the developers have a high variability, and often neither are aligned with software engineering or computer science. Given the unique environment in which wind energy research software is produced and consumed, it is critical for model owners to understand the context of their software. A framework for developing this understanding is to answer the following questions of a given software project: What is it's purpose? What is its role in the field of wind energy? What is the profile of the expected users? For how long will it be relevant? What is the expected impact? These questions allow model owners to identify the appropriate methods for the design, development, and long term maintenance of their software. Additionally, the answer provide context for future planners to understand why particular decisions were made and discern the consequences of changing course. The information is aggregated from experience within WETO-supported software development groups as well as external organizations and efforts to define the craft of research software engineering. These best practices aim to make the collaborative development process efficient and effective while improving the model understanding across stakeholders. Additionally, the general adoption of a common framework for software quality ensures that the end users of WETO software can trust these tools and accurately understand the risks to workflow integration.

17 WIND ENERGY↗