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At least 127 records · Page 7

Insight into the Mechanisms Driving the Self-Assembly of Functional Interfaces: Moving from Lipids to Charged Amphiphilic Oligomers

Polymer-stabilized liquid/liquid interfaces are an important and growing class of bioinspired materials that combine the structural and functional capabilities of advanced synthetic materials with naturally evolved biophysical systems. These platforms have the potential to serve as selective membranes for chemical separations and molecular sequencers and to even mimic neuromorphic computing elements. Despite the diversity in function, basic insight into the assembly of well-defined amphiphilic polymers to form functional structures remains elusive, which hinders the continued development of these technologies. In this work, we provide new mechanistic insight into the assembly of an amphiphilic polymer-stabilized oil/aqueous interface, in which the headgroups consist of positively charged methylimidazolium ionic liquids, and the tails are short, monodisperse oligodimethylsiloxanes covalently attached to the headgroups. We demonstrate using vibrational sum frequency generation spectroscopy and pendant drop tensiometery that the composition of the bulk aqueous phase, particularly the ionic strength, dictates the kinetics and structures of the amphiphiles in the organic phase as they decorate the interface. These results show that H-bonding and electrostatic interactions taking place in the aqueous phase bias the grafted oligomer conformations that are adopted in the neighboring oil phase. The kinetics of self-assembly were ionic strength dependent and found to be surprisingly slow, being composed of distinct regimes where molecules adsorb and reorient on relatively fast time scales, but where conformational sampling and frustrated packing takes place over longer time scales. These results set the stage for understanding related chemical phenomena of bioinspired materials in diverse technological and fundamental scientific fields and provide a solid physical foundation on which to design new functional interfaces.

Chowdhury, Azhad↗

Lunar Search & Rescue Applications of Lunar GNSS

Accurate lunar navigation and timing knowledge provides for the development of safety-critical services in the cislunar and lunar surface domain. Currently under development, the Goddard Space Flight Center’s (GSFC) Search and Rescue Mission Office is investigating and integrating search and rescue (SAR) capability into planned and future lunar communication and navigation interfaces. Lunar Search and Rescue (LunaSAR) development has a stated end-goal for assured, reliable, and timely indication of distress events for a wide variety of lunar surface users, including government-sponsored, commercial, and international users. LunaSAR performance requirements are modelled after the current terrestrial Cospas-Sarsat distress notification system, leveraging an internationally robust global navigation satellite system (GNSS) ecosystem as a core element of survivor locating capability. This presentation will discuss NASA’s work to develop user-focused distress messaging capabilities including infusion of example sensor data for triggering of automated distress alerts coupled with location-tagging. Additionally, the presentation will examine overall message structures, rotating fields for use in bi-directional distress messaging, and specific use cases based on NASA’s lunar exploration and lunar communication relay architectures. Modelling and simulation of LunaSAR use by individual lunar explorers will be discussed, based on notional industry and government design reference missions and mission considerations. Results from GSFC-funded Internal Research and Development (IRAD) efforts will be detailed, including successful distress message formulation simulating the ingestion of example legacy space suit telemetry fields. Hardware-in-the-loop testing using high-reliability software defined radio (SDR) modules serve as an example of IRAD successes and the framework for technical requirements. Architectural development and technical evolution from 2020 to 2021 included alignment of LunaSAR distress waveforms with ongoing NASA LunaNet interoperability development, as well as engagement with NASA Lunar Spectrum authorities for allocation of UHF-band distress frequencies on the lunar surface. S-Band and UHF-band transmission characteristics will be detailed, along with band-specific applications of each emission type. Additionally, examples of ingestion and formatting of GNSS signals (using historical terrestrial National Marine Electronics Association-formatted GNSS data) will be detailed, underscoring lunar user needs for a common lunar GNSS receiver output message framework. Maturity and ability to support evolving lunar exploration goals has been demonstrated and will be detailed, with maturity gaps such as position, navigation, and timing (PNT) and lunar reference frames identified within the context of distress message generation. Provision of LunaSAR services for lunar surface users represents a new era of ensured safety for lunar explorers and builds off of forty years of the Cospas-Sarsat program, underscoring the importance of lunar GNSS for safety-critical applications and growing interest in safe, reliable lunar surface operations. Enabled by new GNSS systems being developed by government and industry partners, NASA will continue to evolve and integrate lunar GNSS types into distress message generation, with a focus on compact and efficient message transmission over various lunar communication links. When fielded, LunaSAR will be the first dedicated search and rescue notification system employed on another celestial body. Robust lunar navigation and timing services form the core of LunaSAR capabilities, allowing for system syncing with time-dominant sensors, and high-accuracy location of those in distress while engaged in lunar surface activities.

Search and Rescue↗

ADAPT

The purpose of the ADAPT code is to generate Dynamic Event Trees (DET) using a user specified set of simulators. ADAPT can utilize any simulation tool which meets a minimal set of requirements. ADAPT is based on the concept of DET which uses explicit modeling of the deterministic dynamic processes that take place during a nuclear reactor plant system (or other complex system) evolution along with stochastic modeling. When DET are used to model various aspects of Probabilistic Risk Assessment (PRA), all accident progression scenarios starting from an initiating event are considered simultaneously. The DET branching occurs at user specified times and/or when an action is required by the system and/or the operator. These outcomes then decide how the dynamic system variables will evolve in time for each DET branch. Since two different outcomes at a DET branching may lead to completely different paths for system evolution, the next branching for these paths may occur not only at separate times, but can be based on different branching criteria. The computational infrastructure allows for flexibility in ADAPT to link with different system simulation codes, parallel processing of the scenarios under consideration, on-line scenario management (initiation as well as termination), analysis of results, and user friendly graphical capabilities. The ADAPT system is designed for a distributed computing environment; the scheduler can track multiple concurrent branches simultaneously. The scheduler is modularized so that the DET branching strategy can be modified (e.g. biasing towards the worst-case scenario/event). Independent database systems store data from the simulation tasks and the DET structure so that the event tree can be constructed and analyzed later. ADAPT is provided with a user-friendly client which can easily sort through and display the results of an experiment, precluding the need for the user to manually inspect individual simulator runs.

Reynolds, John↗

Machine Learning Applied to Zeolite Synthesis: The Missing Link for Realizing High-Throughput Discovery

Zeolites are microporous crystalline materials with well-defined cavities and pores, which can be prepared under different pore topologies and chemical compositions. Their preparation is typically defined by multiple interconnected variables (e.g., reagent sources, molar ratios, aging treatments, reaction time and temperature, among others), but unfortunately their distinctive influence, particularly on the nucleation and crystallization processes, is still far from being understood. Thus, the discovery and/or optimization of specific zeolites is closely related to the exploration of the parametric space through trial-and-error methods, generally by studying the influence of each parameter individually. In the past decade, machine learning (ML) methods have rapidly evolved to address complex problems involving highly nonlinear or massively combinatorial processes that conventional approaches cannot solve. Considering the vast and interconnected multiparametric space in zeolite synthesis, coupled with our poor understanding of the mechanisms involved in their nucleation and crystallization, the use of ML is especially timely for improving zeolite synthesis. Indeed, the complex space of zeolite synthesis requires drawing inferences from incomplete and imperfect information, for which ML methods are very well-suited to replace the intuition-based approaches traditionally used to guide experimentation. In this Account, we contend that both existing and new ML approaches can provide the “missing link” needed to complete the traditional zeolite synthesis workflow used in our quest to rationalize zeolite synthesis. Within this context, we have made important efforts on developing ML tools in different critical areas, such as (1) data-mining tools to process the large amount of data generated using high-throughput platforms; (2) novel complex algorithms to predict the formation of energetically stable hypothetical zeolites and guide the synthesis of new zeolite structures; (3) new “ab initio” organic structure directing agent predictions to direct the synthesis of hypothetical or known zeolites; (4) an automated tool for nonsupervised data extraction and classification from published research articles. ML has already revolutionized many areas in materials science by enhancing our ability to map intricate behavior to process variables, especially in the absence of well-understood mechanisms. Undoubtedly, ML is a burgeoning field with many future opportunities for further breakthroughs to advance the design of molecular sieves. For this reason, this Account includes an outlook of future research directions based on current challenges and opportunities. We envision this Account will become a hallmark reference for both well-established and new researchers in the field of zeolite synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A New Offering for the Seaman Status Labyrinth - Seaman Status for Nuclear Reactor Operators on Floating Nuclear Power Plants

Floating nuclear power plants present a unique operating environment for land-based nuclear reactor operators. Traditionally located in the control room of a nuclear power plant on land, development of floating nuclear power plants exposes the traditional land-based employees to the marine environment. With the extension of nuclear power generation facilities into the maritime domain, do nuclear reactor operators working on a floating nuclear power plant qualify as seaman under maritime law? Applying existing maritime law, the answer is no, a nuclear reactor operator who operates the nuclear reactor on a floating nuclear power plant does not qualify as a seaman because their work is not in support of the mission of the vessel and the reactor is not connected to a vessel because a floating nuclear power plant is not a vessel. Applying the analysis developed by the Supreme Court in Chandris v. Latsis and the recent Sanchez v. Smart Fabricators of Texas, L.L.C. en banc decision by the Fifth Circuit, a nuclear reactor operator on a floating nuclear power plant does not qualify for seaman status under the Jones Act because their function supports the operation of the reactor and the structure on which the reactor resides does not meet the reasonable person standard established in Lozman v. City of Riviera Beach. Further, existing case law highlights that rendering a structure practically impossible to move eliminates the structure from consideration as a vessel. Because a floating nuclear power plant may be anchored at a seaport or anchored offshore but connected via transmission cables and protected by physical protection barriers, a floating nuclear power plant, with no current means of propulsion is rendered a power plant on water, which is its true function. Recognizing that technological change may alter the conclusion presented in this Article, current designs and structures that exist illustrate the intersection between nuclear and maritime law and the ever-evolving concepts that underpin seamen status in maritime law.

Fialkoff, Marc↗

An Educational Program on Concentrated Solar Power and Heliostats for Power Generation and Industrial Processes

The objective of this project was to design and implement a comprehensive educational and applied research program in Concentrated Solar Thermal Power (CSTP) and heliostat technologies at Northeastern University. In alignment with the U.S. Department of Energy's Heliostat Consortium (HelioCon) goals, the project aimed to expand student and public understanding of CSTP systems while simultaneously contributing to workforce development and the broader decarbonization strategy. A particular emphasis was placed on integrating hands-on student design projects and publicly disseminating educational content relevant to CSTP systems. The project addressed a critical gap in renewable energy education: CSTP and heliostats, despite their importance in utility-scale solar energy, are rarely included in standard mechanical engineering programs. This project established new pathways for students to engage with the topic through the creation of a 4-credit graduate/senior elective course, development of five industry-facing short courses, and the inclusion of CSTP-based capstone design projects. Over two academic years, 36 students across six senior design teams developed and tested technologies such as deformable heliostats, beacon-based tracking systems, and solar-powered pyrolizers for biomass-to-biochar conversion. Concurrently, 30 undergraduate and graduate students were enrolled in the new academic course centered around CSTP principles. To ensure the relevance and accessibility of the short course content, the project team engaged with industry professionals, technical policy stakeholders, and potential course participants through structured surveys and informal consultations. Feedback from 28 respondents guided the structure, length, and delivery format of the courses - resulting in a modular design broken into five workshops. The feedback emphasized the need for flexible, asynchronous delivery and practical case studies, particularly in areas such as heliostat control, thermal storage, and solar fuel production. This engagement helped align the courses with the evolving knowledge demands of the renewable energy workforce and ensured that participants from both technical and policy backgrounds could meaningfully benefit from the material. The research and educational activities advanced the understanding of heliostat control systems, optical performance under misalignment, and thermal system integration in solar-driven pyrolysis applications. Methods and designs explored in this project proved to be both technically effective and economically feasible at the lab scale. Prototypes were constructed using commercially available components and custom-fabricated elements, demonstrating that meaningful performance improvements can be achieved with modest material and fabrication costs, supporting the feasibility of student-led research in this field. The public benefit of this project is twofold. First, it cultivates a pipeline of engineers trained to be familiar with CSTP principles, an essential workforce need identified by the Department of Energy for achieving its 2030 cost and deployment targets. Second, it contributes openly accessible educational materials, course content, and experimental frameworks to the broader community, enabling other institutions to adopt or adapt similar programming. Through outreach activities, curriculum integration, and technical exposure, this project contributes to a more informed and capable renewable energy workforce while supporting innovation in heliostat and CSTP system design. A new technical report is being prepared to document the development of the course and its outcomes, with plans to publish it in the ASME Open Access Journal of Engineering to ensure global accessibility, free of cost.

14 SOLAR ENERGY↗

Wholesale Electricity Markets and Resource Adequacy with High Clean Energy Generation Targets

Wholesale electricity markets are intended to incentivize system generation investments and operations outcomes that meet evolving system needs. In this work, we evaluate the effectiveness of wholesale market structures, rules and policies in achieving system resource adequacy (RA) and clean energy targets in the presence of self-interested generation investors using the Electricity Markets and Investment Suite Agent-based Simulation (EMIS-AS) model. Results highlight that both capacity markets and operating reserve demand curves (ORDCs) can help achieve a reliable system but with different RA compliance timelines and distribution of generation technologies. Structures with capacity markets tend to favor more capital-intensive peaking technologies while reducing wind and solar build-outs due to suppressed energy and clean energy market prices, particularly in the absence of strong clean energy targets. Conversely, ORDCs improve the commitment of available generation units, but this comes at the expense of higher system costs and renewable generation curtailment. We also find that well-calibrated static capacity demand curves can yield similar reliability and total cost compared to capacity market demand curves informed dynamically by resource adequacy while also yielding stable annual capacity prices. Different approaches to formulating ORDC curves can also yield key trade-offs, namely that a more efficient treatment of storage chronology results in lower ORDC curves and prices, yielding less investment and cost but at the expense of reliability. Finally, the effectiveness of wholesale electricity markets in practically achieving very high clean energy generation targets highly depends on the cost-competitiveness of clean energy technologies that can support critical balancing needs across multiple timescales.

capacity expansion↗

Automated Antenna Design with Evolutionary Algorithms

Current methods of designing and optimizing antennas by hand are time and labor intensive, and limit complexity. Evolutionary design techniques can overcome these limitations by searching the design space and automatically finding effective solutions. In recent years, evolutionary algorithms have shown great promise in finding practical solutions in large, poorly understood design spaces. In particular, spacecraft antenna design has proven tractable to evolutionary design techniques. Researchers have been investigating evolutionary antenna design and optimization since the early 1990s, and the field has grown in recent years as computer speed has increased and electromagnetic simulators have improved. Two requirements-compliant antennas, one for ST5 and another for TDRS-C, have been automatically designed by evolutionary algorithms. The ST5 antenna is slated to fly this year, and a TDRS-C phased array element has been fabricated and tested. Such automated evolutionary design is enabled by medium-to-high quality simulators and fast modern computers to evaluate computer-generated designs. Evolutionary algorithms automate cut-and-try engineering, substituting automated search though millions of potential designs for intelligent search by engineers through a much smaller number of designs. For evolutionary design, the engineer chooses the evolutionary technique, parameters and the basic form of the antenna, e.g., single wire for ST5 and crossed-element Yagi for TDRS-C. Evolutionary algorithms then search for optimal configurations in the space defined by the engineer. NASA's Space Technology 5 (ST5) mission will launch three small spacecraft to test innovative concepts and technologies. Advanced evolutionary algorithms were used to automatically design antennas for ST5. The combination of wide beamwidth for a circularly-polarized wave and wide impedance bandwidth made for a challenging antenna design problem. From past experience in designing wire antennas, we chose to constrain the evolutionary design to a monopole wire antenna. The results of the runs produced requirements-compliant antennas that were subsequently fabricated and tested. The evolved antenna has a number of advantages with regard to power consumption, fabrication time and complexity, and performance. Lower power requirements result from achieving high gain across a wider range of elevation angles, thus allowing a broader range of angles over which maximum data throughput can be achieved. Since the evolved antenna does not require a phasing circuit, less design and fabrication work is required. In terms of overall work, the evolved antenna required approximately three person-months to design and fabricate whereas the conventional antenna required about five. Furthermore, when the mission was modified and new orbital parameters selected, a redesign of the antenna to new requirements was required. The evolutionary system was rapidly modified and a new antenna evolved in a few weeks. The evolved antenna was shown to be compliant to the ST5 mission requirements. It has an unusual organic looking structure, one that expert antenna designers would not likely produce. This antenna has been tested, baselined and is scheduled to fly this year. In addition to the ST5 antenna, our laboratory has evolved an S-band phased array antenna element design that meets the requirements for NASA's TDRS-C communications satellite scheduled for launch early next decade. A combination of fairly broad bandwidth, high efficiency and circular polarization at high gain made for another challenging design problem. We chose to constrain the evolutionary design to a crossed-element Yagi antenna. The specification called for two types of elements, one for receive only and one for transmit/receive. We were able to evolve a single element design that meets both specifications thereby simplifying the antenna and reducing testing and integration costs. The highest performance antenna found using a getic algorithm and stochastic hill-climbing has been fabricated and tested. Laboratory results correspond well with simulation. Aerospace component design is an expensive and important step in space development. Evolutionary design can make a significant contribution wherever sufficiently fast, accurate and capable software simulators are available. We have demonstrated successful real-world design in the spacecraft antenna domain; and there is good reason to believe that these results could be replicated in other design spaces.

Hornby, Gregory S.↗

Can Wholesale Electricity Markets Achieve Resource Adequacy and High Clean Energy Generation Targets in the Presence of Self-Interested Actors?

Wholesale electricity markets are intended to incentivize system generation investments and operations outcomes that meet evolving system needs. In this work, we evaluate the effectiveness of wholesale market structures, rules and policies in achieving system resource adequacy (RA) and clean energy targets in the presence of self-interested generation investors using the Electricity Markets and Investment Suite Agent-based Simulation (EMIS-AS) model. Results highlight that both capacity markets and operating reserve demand curves (ORDCs) can help achieve a reliable system but with different RA compliance timelines and distribution of generation technologies. Structures with capacity markets tend to favor more capital-intensive peaking technologies while reducing wind and solar build-outs due to suppressed energy and clean energy market prices, particularly in the absence of strong clean energy targets. Conversely, ORDCs improve the commitment of available generation units, but this comes at the expense of higher system costs and renewable generation curtailment. We also find that well-calibrated static capacity demand curves can yield similar reliability and total cost compared to capacity market demand curves informed dynamically by resource adequacy while also yielding stable annual capacity prices. Different approaches to formulating ORDC curves can also yield key trade-offs, namely that a more efficient treatment of storage chronology results in lower ORDC curves and prices, yielding less investment and cost but at the expense of reliability. Finally, the effectiveness of wholesale electricity markets in practically achieving very high clean energy generation targets highly depends on the cost-competitiveness of clean energy technologies that can support critical balancing needs across multiple timescales.

capacity expansion↗

Intermediate Temperature Proton‐Conducting Solid Oxide Electrolysis Cells with Improved Performance and Durability

Technical understanding: A high-performance and stable intermediate temperature proton-conducting solid oxide electrolysis cell (PCEC) will add significantly to the hydrogen roadmap of EERE. However, the low electrocatalytic activity of the air electrode and the instability of the electrolyte are technical barriers. In this research, we utilized computational fluid dynamic modeling and materials/microstructure engineering to investigate the complex reaction chain and to improve the performance and reliability of the protonic ceramic electrochemical cells. An active and stable Pr 1.8 Ba 0.2 NiO 4+δ -BaZr 0.1 Ce 0.7 Y 0.1 Yb 0.1 O 3-δ (BZCYYb) scaffold conformal coating electrode was rationally designed where the robust Pr 1.8 Ba 0.2 NiO 4+δ functions both as a catalytic active and a protective layer. The PCECs with porosity-optimized scaffold conformal coating electrodes demonstrate 1.46 Acm -2 under 1.3 V at 600°C, which is among the highest in recent years. The final optimization by computational fluid dynamic modeling and conformal coating technique was applied to evolve the PCEC air electrode from Pr 2 NiO 4+δ to Pr 1.8 Ba 0.2 NiO 4+δ -BaZr 0.1 Ce 0.7 Y 0.1 Yb 0.1 O 3-δ scaffold conformal coating. The electrolysis current was boosted from 0.445A/cm 2 to 1.46A/cm 2 at 600°C and 1.3V. A superior low degradation rate of 1mV/kh was achieved in a 5000-hour of operation. Technical effectiveness and economic feasibility: The effectiveness of this TCO conformal coating on electrolyte backbone as air electrode has been proven by long-term demonstration. Based on the highly conductive BZCYYb electrolyte and the TCO steam electrode PNO, this project rationally took advantage of the existent materials to structure a PCEC device with high TRL and low risk. The solution infiltration method used to structure the conformal coating is a standard method used by the solid oxide cell community. Very minimal adoption is needed in the current SOC fabrication process. It is a cost-effective, scalable method for manufacturing, and brings up remarkable impact on the current technical status of PCEC. Benefit to the public: The findings in the research showed the industry that the severe challenge in PCEC can be overcome in a practical way. A various energy-hydrogen ecosystem is not beyond reach. The success of this technology provides sustainable and affordable H 2 to society. It will stimulate investment from the governmental and private sectors in response to the device manufacture and deployment, and the related infrastructure construction. It will generate high-pay domestic jobs and environmental benefits to the general public in the United States.

08 HYDROGEN↗

Physics Division Strategic Plan Fiscal Years 2020-2024

The vision of the Physics Division (PHY) at Argonne National Laboratory is to continue enhancing its role as a world-leading institution in basic nuclear physics research and its applications. Key to this vision is for PHY to continue to safely and effectively operate and evolve the capabilities of the Argonne Tandem Linac Accelerator System (ATLAS) facility to best serve its users. ATLAS is the Department of Energy (DOE) accelerator facility for low-energy nuclear physics research. The research carried out by PHY covers many themes in contemporary science but can be distilled into five areas of focus. These themes are interconnected, with continuously evolving synergies between the various groups and facilities in PHY and the broader Laboratory. This five-year strategic plan serves to illustrate our current capabilities and new directions related to these five areas of focus (ATLAS also develops an independent strategic plan): Accelerator research and design. The goal of this theme is to design, fabricate, test, and implement novel accelerator systems, with a focus on high-intensity ion and electron systems. These R&D activities have led to enhancements in the ATLAS accelerator system. Among others, the division’s accelerator systems are in use or planned for use at Fermilab, the Advanced Photon Source, and in a broad variety of applications at the Facility for Rare Isotope Beams (FRIB). Atom trapping and fundamental symmetries. The goal of this theme is to explore and exploit the uses of advanced laser cooling and trapping techniques to manipulate atoms. There are three main areas of focus. First is in the application of the atom trap trace analysis (ATTA) technique for age determination of groundwater and ice by using radio-krypton dating. The next two trapping-based programs involve tests of fundamental symmetries in nature: the cooling and trapping of radium-225 with the aim of determining limits on an observation of its electric dipole moment and precision measurements of the beta decay properties of helium-6 to set limits on the tensor coupling constant. This is complemented by measurements of similar properties in lithium-8 and boron-8. Nuclear astrophysics. The goal of this theme is to enhance our understanding of how elements are created in the universe via explosive nucleosynthesis and how stars evolve. To meet the challenges of this theme, many of the capabilities of ATLAS are being enhanced, including the development of new beams through a new in-flight separator (RAISOR) and the anticipated neutron-generator upgrade of the Californium Rare Isotope Breeder Upgrade facility (nuCARIBU). These are coupled to state-of-the-art instruments such as the Canadian Penning Trap, Helical Orbit Spectrometer, Gammasphere, GRETINA, Multi-Sampling Ionization Chamber, the Fragment Mass Analyzer, and Argonne Gas-filled Fragment Analyzer, and a new low-background experimental area for decay studies. Nuclear structure. The goal of this theme is to understand the structure of nuclei, both stable and radioactive, in terms of single-particle properties, their shapes, and the dynamics governing reactions between them. These include questions such as what are the limits of nuclear stability and what are the properties of super heavy nuclei. As with the nuclear astrophysics theme, the capabilities of ATLAS, guided by the ATLAS user community, are continuously being enhanced to this end. The Division has strategic initiatives to play a leading role in the development of instrumentation and research programs at the FRIB. Quantum chromodynamics (QCD) and hadron physics. The goal of this theme is to lead major research programs focused on revealing the quark and gluon structure of protons, neutrons, nuclei, and short-lived mesons and baryons. These involve major programs at Jefferson Lab, Fermilab, and smaller facilities. They are complemented by theoretical endeavors centered on the question of how hadrons and their properties emerge from QCD. Out of these activities arise strategic initiatives to play a major role in the forthcoming Electron-Ion Collider (EIC).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Collaborative atomic-scale design, analysis, and nanofabrication for record breaking, single-crystal Zn(x)Cd(1-x)Te solar cell arrays

Cadmium telluride (CdTe) based photovoltaics provide a viable solar energy solution because of their short payback time, low manufacturing cost, and high theoretical efficiency ~29%. However, the highest record laboratory efficiency is only 22.1% and long-term performance degradation is ~1 % per year which hinders greater economic viability. Higher open circuit voltage (Voc) and fill factor (FF) are needed to increase the efficiency of the solar cell. Cells with record energy conversion efficiencies report short current (Jsc) values close to their theoretical maximum. However, Voc and FF in these devices remain well below their anticipated optimum. These electrical parameters depend on the quality of the various layers in the solar cell. In particular they depend on the crystalline quality including the defect and impurity concentrations. Therefore understanding how defects and impurities form and evolve in the material layers is important to design devices with higher efficiency and stability. The aim of this project is to create a novel path around the fundamental barriers to achieve high open-circuit voltages (VOC ≥ 1.0 V) in CdTe/CdS solar cells. The idea of the project was to combine nanopatterned crystal growth and alloy compositional grading (with concomitant lattice parameter and energy band gap grading) to reduce the defect density and dramatically improve spatial uniformity of ZnxCd(1-x)Te/CdS cells. The lattice mismatch between ZnTe and CdS is 3.9% compared to a much larger 9.2% between CdTe and CdS. Importantly, when crystal growth is contained to the nanoscale, the strain in each layer is reduced by a factor of two due to strain partitioning and 3D strain relief mechanisms that come into play. This reduces the strain in the ZnTe from 3.9% to 1.95% which is within the range of metamorphic crystal growth. In preliminary studies, molecular dynamics simulation of ZnTe/CdS islands predicted dislocation-free material when the patterning was reduced to ~80 nm in diameter. The energy band gap of ZnxCd(1-x)Te is also graded in conjunction with alloy composition. ZnTe has an energy band gap of 2.3 eV. Finally, an added benefit of patterned growth is that it enables direct one-to-one study of the relationships between fabrication, microstructure and performance of individual crystal grains within the array. Experimental characterization techniques such as atomic probe tomography (APT) and transmission electron microscopy (TEM) have elucidated much about the microstructure of the layers. However, the techniques are destructive, costly and have limitations on the information they convey. For example, TEM gives information with atomic scale resolution but on 2-dimensional substrates. On the other hand, APT gives 3-dimensional information but is not able to resolve atomic scale structure. Alternatively, Molecular Dynamics (MD) simulations offer a solution to rapidly generate time-resolved, 3-dimensional, atomic scale structures of crystal growth. Direct MD simulations of microstructures of Cu-doped II-VI compound multilayers can impact the research on CdTe/CdS solar cells. Such MD simulations require an interatomic potential database that includes at least four elements Cu, Cd, Te, and S. The Stillinger-Weber (SW) potential is the most widely used interatomic potential for semiconductors. However, while SW potentials have been developed for Ga-In-As-Se-Te, Al-Ga-In-P-As-Sb, Cd-Te-Zn-As-Si, In-Ga-N systems, no potentials existed to simulate Cd-Zn-Hg-Se-S-Te-Cu. The goal of this effort was to fill the knowledge gap by developing a Zn-Cd-Hg-S-Se-Te-Cu SW potential database to enable MD simulations of microstructures of Cu-doped CdTe/CdS solar cells. The new potential was then applied, via MD crystal growth simulations, to study the growth mechanisms and atomic structures of the ZnTe/Cu/CdTe/CdS multilayers under various conditions. The objective of the project was to inform the solar cell community on crystal growth and defect formation at the interface between CdTe-based epilayers grown on CdS substrates. MD simulations offered a unique opportunity to analyze the 3-dimensional crystal growth evolution of Cu doped ZnxCd(1-x)TeyS(1-y) alloys with atomic scale resolution under a variety of conditions. The effect of substrate orientation and polycrystallinity on crystal growth was studied. Substrates with grain boundaries were created and the growth evolution on these substrates were analyzed. Another focus was to elucidate the effect of dopant incorporation on the nature of polycrystallinity crystal growth. Dopants available through the Stillinger-Weber potential developed in this project included Cu, Zn, S, Se, Hg and native vacancies.

14 SOLAR ENERGY↗

Oxidative Grafting for Catalyst Synthesis in Surface Organometallic Chemistry

The development of new methods of catalyst synthesis with the potential to generate active site structures orthogonal to those accessible by traditional protocols is of great importance for discovering new materials for addressing challenges in the evolving energy and chemical economy. Here, in this work, the generality of oxidative grafting of organometallic and well-defined molecular metal precursors onto redox-active surfaces such as manganese dioxide (MnO 2 ) and lithium manganese oxide (LiMn 2 O 4 ) is investigated. Nine molecular metal precursors are explored, spanning groups 4–11 and each of the three periods of the transition metal series. The byproducts of the oxidative grafting reaction, a mixture of protodemetalation and ligand homocoupling for several organometallic precursors, was found to provide insights into the mechanism of the grafting reaction, suggesting oxidation of both the metal d-orbitals, as well as the metal–carbon σ-bonds, resulting in ejection of the ligand radical fragment. Analysis of the supported structures and oxidation state by X-ray absorption spectroscopy (XAS) and X-ray photoelectron spectroscopy (XPS) suggests that several of the chemisorbed metal ions are intercalated into interstitial vacancies of the surface structure while other complexes form intact molecular fragments on the surface. Proof of concept for the use of this metalation protocol to generate diverse, metal-dependent catalytic performance is demonstrated by the application of these materials in the conversion of cyclohexane to K/A oil (cyclohexanol and cyclohexanone) with tert-butyl hydroperoxide, as well as in the low-temperature (T ≤ 50 °C) oxidation of carbon monoxide to carbon dioxide.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

An Open Computing Infrastructure that Facilitates Integrated Product and Process Development from a Decision-Based Perspective

Computer applications for design have evolved rapidly over the past several decades, and significant payoffs are being achieved by organizations through reductions in design cycle times. These applications are overwhelmed by the requirements imposed during complex, open engineering systems design. Organizations are faced with a number of different methodologies, numerous legacy disciplinary tools, and a very large amount of data. Yet they are also faced with few interdisciplinary tools for design collaboration or methods for achieving the revolutionary product designs required to maintain a competitive advantage in the future. These organizations are looking for a software infrastructure that integrates current corporate design practices with newer simulation and solution techniques. Such an infrastructure must be robust to changes in both corporate needs and enabling technologies. In addition, this infrastructure must be user-friendly, modular and scalable. This need is the motivation for the research described in this dissertation. The research is focused on the development of an open computing infrastructure that facilitates product and process design. In addition, this research explicitly deals with human interactions during design through a model that focuses on the role of a designer as that of decision-maker. The research perspective here is taken from that of design as a discipline with a focus on Decision-Based Design, Theory of Languages, Information Science, and Integration Technology. Given this background, a Model of IPPD is developed and implemented along the lines of a traditional experimental procedure: with the steps of establishing context, formalizing a theory, building an apparatus, conducting an experiment, reviewing results, and providing recommendations. Based on this Model, Design Processes and Specification can be explored in a structured and implementable architecture. An architecture for exploring design called DREAMS (Developing Robust Engineering Analysis Models and Specifications) has been developed which supports the activities of both meta-design and actual design execution. This is accomplished through a systematic process which is comprised of the stages of Formulation, Translation, and Evaluation. During this process, elements from a Design Specification are integrated into Design Processes. In addition, a software infrastructure was developed and is called IMAGE (Intelligent Multidisciplinary Aircraft Generation Environment). This represents a virtual apparatus in the Design Experiment conducted in this research. IMAGE is an innovative architecture because it explicitly supports design-related activities. This is accomplished through a GUI driven and Agent-based implementation of DREAMS. A HSCT design has been adopted from the Framework for Interdisciplinary Design Optimization (FIDO) and is implemented in IMAGE. This problem shows how Design Processes and Specification interact in a design system. In addition, the problem utilizes two different solution models concurrently: optimal and satisfying. The satisfying model allows for more design flexibility and allows a designer to maintain design freedom. As a result of following this experimental procedure, this infrastructure is an open system that it is robust to changes in both corporate needs and computer technologies. The development of this infrastructure leads to a number of significant intellectual contributions: 1) A new approach to implementing IPPD with the aid of a computer; 2) A formal Design Experiment; 3) A combined Process and Specification architecture that is language-based; 4) An infrastructure for exploring design; 5) An integration strategy for implementing computer resources; and 6) A seamless modeling language. The need for these contributions is emphasized by the demand by industry and government agencies for the development of these technologies.

Hale, Mark A.↗

Final Report to the National Energy Technology Laboratory on FY14- FY15 Cooperative Research with the Consortium for Electric Reliability Technology Solutions

The Power System Engineering Research Center (PSERC) engages in technological, market, and policy research for an efficient, secure, resilient, adaptable, and economic U.S. electric power system. PSERC, as a founding partner of the Consortium for Electric Reliability Technology Solutions (CERTS), conducted a multi-year program of research for U.S. Department of Energy (DOE) Office of Electricity Delivery and Energy Reliability (OE) to develop new methods, tools, and technologies to protect and enhance the reliability and efficiency of the U.S. electric power system as competitive electricity market structures evolve, and as the grid moves toward wide-scale use of decentralized generation (such as renewable energy sources) and demand-response programs. Phase I of OE’s funding for PSERC, under cooperative agreement DE-FC26-09NT43321, started in fiscal year (FY) 2009 and ended in FY2013. It was administered by DOE’s National Energy Technology Laboratory (NETL) through a cooperative agreement with Arizona State University (ASU). ASU provided sub-awards to the participating PSERC universities. This document is PSERC’s final report to NETL on the activities for OE, conducted through CERTS, from September 2015 through September 2017 utilizing FY 2014 to FY 2015 funding under cooperative agreement DE-OE0000670. PSERC is a thirteen-university consortium with over 30 industry members. Since 1996, PSERC has been engaged in research and education efforts with the mission of “empowering minds to engineer the future electric energy system.” Its work is focused on achieving: • An efficient, secure, resilient, adaptable, and economic electric power infrastructure serving society • A new generation of educated technical professionals in electric power • Knowledgeable decision-makers on critical energy policy issues • Sustained, quality university programs in electric power engineering. PSERC core research is funded by industry, with a budget supporting approximately 30 principal investigators and some 70 graduate students and other researchers. Its researchers are multi-disciplinary, conducting research in three principal areas: power systems, power markets and policy, and transmission and distribution technologies. The research is collaborative; each project involves researchers typically at two universities working with industry advisors who have expressed interest in the project. Examples of topics for recent PSERC research projects include grid integration of renewables and energy storage, new tools for taking advantage of increased penetration of real-time system measurements, advanced system protection methods to maintain grid reliability, and risk and reliability assessment of increasingly complex cyber-enabled power systems. A PSERC’s objective is to proactively address the technical and policy challenges of U.S. electric power systems. To achieve this objective, PSERC works with CERTS to conduct technical research on advanced applications and investigate the design of fair and transparent electricity markets; these research topics align with CERTS research areas 1 and 2: Real-time Grid Reliability Management (Area 1), and Reliability and Markets (Area 2). The CERTS research areas overlap with the PSERC research stems: Power Systems, Power Markets, and Transmission and Distribution Technologies, as described on the PSERC website (see http://www.pserc.org/research/research_program.aspx). The performers were with Arizona State University (ASU), Cornell University (CU), University of California at Berkeley (UCB), and University of Illinois at Urbana-Champaign (UIUC). PSERC research activities in the area of reliability and markets focused on electric market and power policy analyses. The resulting studies suggest ways to frame best practices using organized markets for managing U.S. grid assets reliably and to identify highest priority areas for improvement. PSERC research activities in the area of advanced applications focused on mid- to long-term software research and development, with anticipated outcomes that move innovative ideas toward real-world application. Under the CERTS research area of Real-time Grid Reliability Management, PSERC has been focused on Advanced Applications Research and Development (AARD), a subgroup of activities that works to develop advanced applications and tools to more effectively operate the electricity delivery system, by enabling advanced analysis, visualization, monitoring and alarming, and decision support capabilities for grid operators.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Trajectory Engineering with Modular Patched Conics for Entry Systems and TPS (TEMPEST)

Brief Presenter Biography (35 word limit): Bohdan Wesely is an Aerospace Engineer in the Entry Systems and Technology Division at Ames. He has worked on a variety of projects for NASA including integrated TPS (thermal protection system) flight hardware deliveries and testing services for commercial partners. Introduction: TEMPEST is a new trajectory analysis framework that is designed to fill the gap between dedicated flight mechanics tools and aerothermal and TPS sizing tools. The project started as an SJSU master’s thesis and has since evolved into a general conceptual design tool capable of studying a wide variety of entry problems. Development is ongoing in the Entry Systems and Technology Division at NASA ARC. Why TEMPEST: Space missions involving entry into a planetary atmosphere involve a series of unique requirements across multiple disciplines. Whether it is traditional entry descent and landing (EDL), or aerocapture, the vehicle must navigate to its target landing location or orbit state, and the TPS must protect the payload during entry. The design process typically involves iterative handoffs between various flight mechanics, flow solver, and material response level tools. During the early conceptual phase, a wide variety of feasible trajectories are simulated in a Monte Carlo scenario which broadly satisfy the mission or landing requirements. Next, computational fluid dynamics (CFD), direct simulation Monte Carlo (DSMC), and other flow solver analyses are performed at various key trajectory points to generate an aero-database, heating and TPS design requirements also emerge at this stage. At this point, with updated aerodynamics from the various flow solvers, trajectories can be re-run, this in turn can change the required freestream conditions for the CFD tools, and as a project progresses, these analyses converge, and uncertainty is reduced. However, there is always a “hand-off” occurring between two inherently coupled phenomena. Analysis Description: One of the goals with TEMPEST is to use a variety of first principles estimation methods coupled with an atmosphere model to predict vehicle aerothermodynamics across the entire flight regime while propagating a 3 or 6 degree of freedom (DoF) trajectory. Aerodynamics methods include modified Newtonian, Maxwell and Cercignani- Lampis-Lord (CLL) for continuum, transitional, and free molecular flow regimes. Aerothermodynamics include boundary layer and reference enthalpy methods, and Mutation++ for non-equilibrium chemistry modeling. TEMPEST is also capable of stitching multiple trajectory segments together to study mission scenarios like multi-pass aerocapture and aero-gravity assists. Most of the program is implemented in MATLAB using modern system objects, it relies on several C++ shared libraries for supporting tools like Gmsh, the Global Reference Atmospheric Model (GRAM), and Mutation++. The various first principles aerothermal estimation methods are discretized across either a structured axisymmetric panel mesh or an unstructured tri-mesh generated from an open-source tool such as Gmsh, this allows solutions on the same mesh to be compared across tools such as CB-Aero. CFD Coupling. A physics-aware, gaussian process CFD anchoring scheme is proposed to adjust the various first principles methods as a CFD database is populated. One goal for this anchoring module is to inform the project where CFD should be run. Full knowledge of the entire trajectory, atmosphere, and aerothermodynamics allows for easier identification of high sensitivity areas and uncertainty quantification. While the first principles effects are well known and proven accurate in existing tools such as CB- Aero and Cart3D, a physics aware CFD anchoring scheme increases tool credibility across a project lifecycle. Material Response Modeling. Correct TPS sizing is critical for optimizing mass for science payloads and ensuring mission success. The process typically involves a thermal analysis along the trajectory with surface heating environments as a boundary condition. Several design constraints are maximum bondline temperature and maximum recession with various margining techniques. The material response tool FIAT, developed out of NASA Ames, is currently being integrated into the TEMPEST environment. TPS recession, shape change, mass loss, and mass property alteration are all factors that can perturb an entry trajectory. For missions like Mars 2020, recession was minimal and was safely handled separately as a post process. For missions such as Jupiter Galileo with a high TPS mass fraction or asteroid entries, recession plays a major role. The proposed fully coupled scheme is to use an epoch-based approach where the trajectory integration is halted after a recession threshold, the energy balance and FIAT are solved at each panel, the mesh, aerodynamics, and mass properties are updated, and the trajectory continues. Several computational tradeoffs have been made during the development of TEMPEST to limit the cost of a single trajectory and preserve its utility as a conceptual, rapid iteration tool. Conclusion: Development of TEMPEST is ongoing and the project is still in its infancy. This talk aims to showcase its unique capabilities to support future NASA entry systems missions.

Bohdan O Wesely↗

Space Launch System Spacecraft and Payload Elements: Making Progress Toward First Launch

Significant and substantial progress continues to be accomplished in the design, development, and testing of the Space Launch System (SLS), the most powerful human-rated launch vehicle the United States has ever undertaken. Designed to support human missions into deep space, SLS is one of three programs being managed by the National Aeronautics and Space Administration's (NASA's) Exploration Systems Development directorate. The Orion spacecraft program is developing a new crew vehicle that will support human missions beyond low Earth orbit, and the Ground Systems Development and Operations (GSDO) program is transforming Kennedy Space Center (KSC) into next-generation spaceport capable of supporting not only SLS but also multiple commercial users. Together, these systems will support human exploration missions into the proving ground of cislunar space and ultimately to Mars. SLS will deliver a near-term heavy-lift capability for the nation with its 70 metric ton Block 1 configuration, and will then evolve to an ultimate capability of 130 metric tons. The SLS program marked a major milestone with the successful completion of the Critical Design Review in which detailed designs were reviewed and subsequently approved for proceeding with full-scale production. This marks the first time an exploration class vehicle has passed that major milestone since the Saturn V vehicle launched astronauts in the 1960s during the Apollo program. Each element of the vehicle now has flight hardware in production in support of the initial flight of the SLS - Exploration Mission-1 (EM-1), an uncrewed mission to orbit the moon and return, and progress in on track to meet the initial targeted launch date in 2018. In Utah and Mississippi, booster and engine testing are verifying upgrades made to proven shuttle hardware. At Michoud Assembly Facility (MAF) in Louisiana, the world's largest spacecraft welding tool is producing tanks for the SLS core stage. This paper will particularly focus on work taking place at Marshall Space Flight Center (MSFC) and United Launch Alliance (ULA) in Alabama, where upper stage and adapter elements of the vehicle are being constructed and tested. Providing the Orion crew capsule/launch vehicle interface and in-space propulsion via a cryogenic upper stage, the Spacecraft/Payload Integration and Evolution (SPIE) Element serves a key role in achieving SLS goals and objectives. The SPIE element marked a major milestone in 2014 with the first flight of original SLS hardware, the Orion Stage Adapter (OSA) which was used on Exploration Flight Test-1 with a design that will be used again on EM-1. Construction is already underway on the EM-1 Interim Cryogenic Propulsion Stage (ICPS), an in-space stage derived from the Delta Cryogenic Second Stage. Manufacture of the Orion Stage Adapter and the Launch Vehicle Stage Adapter is set to begin at the Friction Stir Facility located at MSFC while structural test articles are either completed (OSA) or nearing completion (Launch Vehicle Stage Adapter). An overview is provided of the launch vehicle capabilities, with a specific focus on SPIE Element qualification/testing progress, as well as efforts to provide access to deep space regions currently not available to the science community through a secondary payload capability utilizing CubeSat-class satellites.

Schorr, Andrew A.↗